Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101491.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= 101493. 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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01046 SCF Done: E(RAPF) = -1794.20917211 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01055 -24.77432 -24.76612 -19.19525 -14.47594 Alpha occ. eigenvalues -- -14.41233 -14.38072 -14.37893 -14.37452 -10.31458 Alpha occ. eigenvalues -- -10.31099 -10.30064 -10.29072 -10.28818 -10.27053 Alpha occ. eigenvalues -- -10.26816 -10.26500 -10.26403 -10.26395 -10.25524 Alpha occ. eigenvalues -- -10.24970 -10.24336 -10.24213 -10.24131 -10.23689 Alpha occ. eigenvalues -- -10.23440 -10.23300 -10.23168 -10.23016 -10.22634 Alpha occ. eigenvalues -- -10.20303 -8.02690 -5.97332 -5.96969 -5.96704 Alpha occ. eigenvalues -- -1.25873 -1.25579 -1.12126 -1.06054 -1.00003 Alpha occ. eigenvalues -- -0.93997 -0.93424 -0.89951 -0.89813 -0.87565 Alpha occ. eigenvalues -- -0.84506 -0.82745 -0.81770 -0.79013 -0.78370 Alpha occ. eigenvalues -- -0.78193 -0.76342 -0.74643 -0.68981 -0.67416 Alpha occ. eigenvalues -- -0.65602 -0.65519 -0.65272 -0.64168 -0.62311 Alpha occ. eigenvalues -- -0.61611 -0.60390 -0.58109 -0.57445 -0.56162 Alpha occ. eigenvalues -- -0.55579 -0.55119 -0.53371 -0.53109 -0.51175 Alpha occ. eigenvalues -- -0.50854 -0.49840 -0.49130 -0.48818 -0.48083 Alpha occ. eigenvalues -- -0.47813 -0.47018 -0.46176 -0.45892 -0.45345 Alpha occ. eigenvalues -- -0.44923 -0.44642 -0.44395 -0.44193 -0.43623 Alpha occ. eigenvalues -- -0.42566 -0.41602 -0.41397 -0.40256 -0.39946 Alpha occ. eigenvalues -- -0.38833 -0.38614 -0.38229 -0.37810 -0.37489 Alpha occ. eigenvalues -- -0.37181 -0.37024 -0.36876 -0.36458 -0.35712 Alpha occ. eigenvalues -- -0.34728 -0.33685 -0.31627 -0.30916 -0.30542 Alpha occ. eigenvalues -- -0.30174 -0.29406 -0.28642 -0.28236 -0.28124 Alpha occ. eigenvalues -- -0.27306 -0.25869 -0.23858 Alpha virt. eigenvalues -- -0.06620 -0.03144 -0.01647 -0.01480 -0.00606 Alpha virt. eigenvalues -- -0.00264 0.01395 0.03093 0.03613 0.04320 Alpha virt. eigenvalues -- 0.08313 0.08937 0.10204 0.10734 0.10909 Alpha virt. eigenvalues -- 0.12653 0.13086 0.13204 0.13978 0.14685 Alpha virt. eigenvalues -- 0.15006 0.15314 0.15712 0.15903 0.16960 Alpha virt. eigenvalues -- 0.17345 0.17689 0.17755 0.18224 0.18598 Alpha virt. eigenvalues -- 0.19060 0.20010 0.20256 0.20935 0.21524 Alpha virt. eigenvalues -- 0.21894 0.22266 0.22717 0.23751 0.24480 Alpha virt. eigenvalues -- 0.25195 0.25507 0.26136 0.26989 0.27508 Alpha virt. eigenvalues -- 0.29012 0.30140 0.30298 0.30934 0.32302 Alpha virt. eigenvalues -- 0.33095 0.33558 0.34590 0.35476 0.36819 Alpha virt. eigenvalues -- 0.37729 0.38351 0.39029 0.40220 0.40527 Alpha virt. eigenvalues -- 0.43456 0.43852 0.44983 0.45342 0.48364 Alpha virt. eigenvalues -- 0.48826 0.50123 0.50424 0.51066 0.51955 Alpha virt. eigenvalues -- 0.52094 0.52727 0.52951 0.53517 0.54220 Alpha virt. eigenvalues -- 0.54391 0.54617 0.55007 0.55148 0.56303 Alpha virt. eigenvalues -- 0.57113 0.57506 0.57567 0.58471 0.58583 Alpha virt. eigenvalues -- 0.58924 0.59254 0.59433 0.59879 0.60322 Alpha virt. eigenvalues -- 0.60823 0.61269 0.62071 0.62266 0.63001 Alpha virt. eigenvalues -- 0.63754 0.64838 0.65174 0.65694 0.65748 Alpha virt. eigenvalues -- 0.65907 0.66254 0.66616 0.66801 0.67899 Alpha virt. eigenvalues -- 0.68723 0.70071 0.71145 0.71303 0.72705 Alpha virt. eigenvalues -- 0.72825 0.73910 0.74685 0.75016 0.75912 Alpha virt. eigenvalues -- 0.76983 0.77593 0.78375 0.78660 0.79092 Alpha virt. eigenvalues -- 0.79423 0.80072 0.80114 0.80865 0.81177 Alpha virt. eigenvalues -- 0.81802 0.82302 0.82862 0.83153 0.83949 Alpha virt. eigenvalues -- 0.84193 0.84439 0.84693 0.85836 0.86410 Alpha virt. eigenvalues -- 0.87188 0.87268 0.88063 0.88332 0.88659 Alpha virt. eigenvalues -- 0.89232 0.89779 0.90373 0.90807 0.91610 Alpha virt. eigenvalues -- 0.92766 0.93515 0.94236 0.95230 0.95703 Alpha virt. eigenvalues -- 0.95730 0.96233 0.97621 0.98471 0.98993 Alpha virt. eigenvalues -- 0.99514 1.00042 1.00487 1.02023 1.02667 Alpha virt. eigenvalues -- 1.04029 1.05118 1.05530 1.07487 1.09195 Alpha virt. eigenvalues -- 1.10712 1.11856 1.12742 1.13648 1.14129 Alpha virt. eigenvalues -- 1.15099 1.15658 1.16819 1.17113 1.17983 Alpha virt. eigenvalues -- 1.18819 1.19362 1.21217 1.22023 1.22195 Alpha virt. eigenvalues -- 1.22848 1.23316 1.25295 1.25881 1.27691 Alpha virt. eigenvalues -- 1.28350 1.28588 1.30045 1.30737 1.31298 Alpha virt. eigenvalues -- 1.32754 1.33058 1.34342 1.35244 1.36008 Alpha virt. eigenvalues -- 1.36622 1.37034 1.37309 1.37742 1.37929 Alpha virt. eigenvalues -- 1.38365 1.39053 1.39476 1.40063 1.41431 Alpha virt. eigenvalues -- 1.42932 1.43122 1.43665 1.44601 1.45419 Alpha virt. eigenvalues -- 1.46607 1.47543 1.48478 1.49349 1.50049 Alpha virt. eigenvalues -- 1.51605 1.51738 1.51982 1.53301 1.54326 Alpha virt. eigenvalues -- 1.56770 1.58643 1.59818 1.62784 1.63224 Alpha virt. eigenvalues -- 1.64795 1.65817 1.67926 1.68777 1.70418 Alpha virt. eigenvalues -- 1.71965 1.73430 1.74818 1.75005 1.75704 Alpha virt. eigenvalues -- 1.76513 1.77002 1.77200 1.78237 1.79652 Alpha virt. eigenvalues -- 1.80179 1.80435 1.81035 1.81476 1.81876 Alpha virt. eigenvalues -- 1.81932 1.83127 1.84791 1.85610 1.86247 Alpha virt. eigenvalues -- 1.87169 1.88481 1.89291 1.90083 1.91140 Alpha virt. eigenvalues -- 1.91636 1.92066 1.92597 1.93021 1.93302 Alpha virt. eigenvalues -- 1.93429 1.94127 1.95145 1.95828 1.96530 Alpha virt. eigenvalues -- 1.96701 1.97709 1.98008 1.98226 2.00030 Alpha virt. eigenvalues -- 2.00747 2.00993 2.02616 2.03765 2.05195 Alpha virt. eigenvalues -- 2.05481 2.06156 2.06265 2.06625 2.08385 Alpha virt. eigenvalues -- 2.08622 2.09821 2.10669 2.11229 2.12215 Alpha virt. eigenvalues -- 2.12454 2.12959 2.14536 2.15219 2.16411 Alpha virt. eigenvalues -- 2.17700 2.18538 2.20272 2.21505 2.22391 Alpha virt. eigenvalues -- 2.23035 2.24183 2.24785 2.25760 2.26045 Alpha virt. eigenvalues -- 2.27002 2.27475 2.27981 2.28564 2.29688 Alpha virt. eigenvalues -- 2.30088 2.30990 2.31166 2.32310 2.33231 Alpha virt. eigenvalues -- 2.34864 2.35319 2.35854 2.37171 2.38086 Alpha virt. eigenvalues -- 2.38934 2.39949 2.40016 2.40931 2.41471 Alpha virt. eigenvalues -- 2.42278 2.44033 2.45415 2.45891 2.46897 Alpha virt. eigenvalues -- 2.47947 2.49113 2.49271 2.50171 2.50422 Alpha virt. eigenvalues -- 2.51157 2.52700 2.54038 2.54368 2.55833 Alpha virt. eigenvalues -- 2.57072 2.57160 2.57891 2.58574 2.58839 Alpha virt. eigenvalues -- 2.58962 2.59533 2.60425 2.61283 2.61606 Alpha virt. eigenvalues -- 2.61867 2.64182 2.64798 2.65995 2.66480 Alpha virt. eigenvalues -- 2.67594 2.68824 2.69121 2.69365 2.70070 Alpha virt. eigenvalues -- 2.72050 2.73177 2.75143 2.76071 2.76352 Alpha virt. eigenvalues -- 2.77481 2.78753 2.79627 2.80458 2.82560 Alpha virt. eigenvalues -- 2.83499 2.83647 2.84628 2.87212 2.89050 Alpha virt. eigenvalues -- 2.90004 2.91603 2.91689 2.94242 2.94801 Alpha virt. eigenvalues -- 2.96849 2.98579 3.01857 3.04752 3.05519 Alpha virt. eigenvalues -- 3.06098 3.07434 3.09297 3.10927 3.13271 Alpha virt. eigenvalues -- 3.14340 3.18545 3.19349 3.20110 3.20522 Alpha virt. eigenvalues -- 3.24559 3.26196 3.26962 3.31235 3.32586 Alpha virt. eigenvalues -- 3.36339 3.36813 3.39540 3.40916 3.46355 Alpha virt. eigenvalues -- 3.47526 3.48311 3.48757 3.50619 3.52738 Alpha virt. eigenvalues -- 3.54948 3.56784 3.57814 3.78954 3.80016 Alpha virt. eigenvalues -- 3.84513 3.97467 4.03384 4.06512 4.08149 Alpha virt. eigenvalues -- 4.09420 4.10977 4.14948 4.15689 4.16408 Alpha virt. eigenvalues -- 4.18332 4.19689 4.23448 4.29351 4.32874 Alpha virt. eigenvalues -- 4.36865 4.37758 4.42359 4.43568 4.44172 Alpha virt. eigenvalues -- 4.44890 4.49255 4.54008 4.60301 4.64841 Alpha virt. eigenvalues -- 4.65150 4.77165 4.87425 4.91873 5.33156 Alpha virt. eigenvalues -- 5.70652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336470 -0.000055 -0.000000 -0.000011 0.000006 -0.082856 2 F -0.000055 9.102759 -0.000001 0.000014 -0.000523 -0.000000 3 F -0.000000 -0.000001 9.081884 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.231784 -0.005519 0.003678 5 N 0.000006 -0.000523 -0.000000 -0.005519 6.760527 0.000010 6 N -0.082856 -0.000000 -0.000000 0.003678 0.000010 6.903079 7 N -0.000002 -0.000003 -0.000000 -0.018209 0.257258 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074805 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001675 0.000775 0.000000 0.223110 -0.036661 -0.003219 11 C -0.064575 -0.006023 -0.000000 -0.064203 0.003787 -0.063927 12 C 0.002363 -0.003624 -0.000000 -0.043714 0.227822 -0.003996 13 C -0.000198 -0.058801 0.000021 -0.055368 -0.008892 0.000048 14 C 0.003223 0.000092 -0.000000 -0.004039 -0.000083 -0.006490 15 C 0.294104 -0.000036 0.000000 -0.003640 0.000316 0.438599 16 C -0.000064 0.272133 0.003355 0.003107 -0.000172 -0.000001 17 C 0.000004 0.002984 0.003239 -0.008232 0.000938 0.000002 18 C -0.087690 -0.000000 -0.000000 0.000320 -0.000005 0.428659 19 C -0.000001 -0.037204 -0.037337 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000023 -0.041221 0.000925 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384654 -0.000000 22 C 0.317789 0.000000 0.000000 -0.000010 -0.000000 -0.111884 23 C -0.000000 0.002574 0.288155 -0.000016 0.000013 0.000000 24 C 0.003086 -0.000000 -0.000000 0.000017 -0.000000 -0.067286 25 C 0.000000 -0.000000 0.000000 0.000292 -0.108987 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.004823 27 C 0.000144 -0.000000 0.000000 -0.000082 0.000000 -0.008926 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001111 0.013362 0.000000 0.003179 -0.000015 0.003792 33 H -0.001609 0.000152 0.000000 -0.000481 -0.037172 0.002251 34 H 0.001333 0.012691 0.000000 0.003447 -0.032997 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007935 -0.000002 0.007434 36 H -0.000180 0.000006 0.000000 -0.000391 -0.000001 0.000256 37 H 0.001101 -0.000000 0.000000 0.000210 0.000001 -0.000338 38 H 0.000013 0.000001 0.000000 0.287021 -0.008829 0.000035 39 H 0.000000 -0.000020 -0.000021 0.021035 0.000048 -0.000000 40 H 0.000000 -0.000493 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000000 0.000389 0.000000 0.000001 -0.040566 -0.000000 43 H -0.028815 0.000000 -0.000000 -0.000000 0.000000 0.003917 44 H 0.000000 -0.000000 0.000000 0.000005 0.004984 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000366 -0.000000 0.017870 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001675 -0.064575 0.002363 2 F -0.000003 0.000002 0.000000 0.000775 -0.006023 -0.003624 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018209 -0.000017 -0.000000 0.223110 -0.064203 -0.043714 5 N 0.257258 -0.074805 0.000000 -0.036661 0.003787 0.227822 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063927 -0.003996 7 N 6.843230 -0.063466 -0.000000 -0.000398 -0.000002 -0.057539 8 N -0.063466 6.759749 0.000000 -0.000180 0.000001 0.005313 9 N -0.000000 0.000000 6.746000 -0.000000 0.000000 0.000000 10 C -0.000398 -0.000180 -0.000000 4.955572 0.346758 0.336278 11 C -0.000002 0.000001 0.000000 0.346758 5.158905 -0.053987 12 C -0.057539 0.005313 0.000000 0.336278 -0.053987 5.070138 13 C -0.001001 -0.000380 -0.000000 0.281785 -0.068237 -0.067956 14 C -0.000001 -0.000000 -0.000000 -0.045513 0.354210 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039062 0.321156 -0.007865 16 C -0.000022 -0.000054 0.000000 -0.050999 -0.000365 -0.004862 17 C 0.000707 -0.000078 -0.000000 -0.041898 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000179 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461774 -0.000000 0.002167 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496455 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002167 -0.000000 0.531023 -0.000131 -0.004191 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520499 0.000014 -0.004189 47 H -0.000001 0.000000 -0.004191 0.000014 0.516368 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004189 -0.000133 0.518555 Mulliken charges: 1 1 S 0.308607 2 F -0.301217 3 F -0.295576 4 O -0.582239 5 N -0.285095 6 N -0.466402 7 N -0.328289 8 N -0.514065 9 N -0.539951 10 C 0.217520 11 C -0.147755 12 C -0.117633 13 C -0.008058 14 C -0.381555 15 C 0.033538 16 C 0.338642 17 C -0.152691 18 C 0.256323 19 C -0.242361 20 C -0.192637 21 C 0.277119 22 C -0.391821 23 C 0.361470 24 C 0.053427 25 C 0.207989 26 C -0.157940 27 C -0.147306 28 C -0.118823 29 C -0.113249 30 C 0.039094 31 C 0.281455 32 H 0.163516 33 H 0.198032 34 H 0.185640 35 H 0.161392 36 H 0.144699 37 H 0.146057 38 H 0.351052 39 H 0.162227 40 H 0.179639 41 H 0.165820 42 H 0.199999 43 H 0.203769 44 H 0.175736 45 H 0.160450 46 H 0.166816 47 H 0.173058 48 H 0.171579 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308607 2 F -0.301217 3 F -0.295576 4 O -0.231187 5 N -0.285095 6 N -0.466402 7 N -0.328289 8 N -0.514065 9 N -0.539951 10 C 0.217520 11 C 0.015761 12 C 0.266038 13 C -0.008058 14 C 0.070594 15 C 0.033538 16 C 0.338642 17 C 0.009536 18 C 0.256323 19 C -0.062722 20 C -0.026816 21 C 0.477118 22 C -0.188052 23 C 0.361470 24 C 0.053427 25 C 0.383726 26 C 0.002510 27 C 0.019511 28 C 0.054235 29 C 0.058330 30 C 0.039094 31 C 0.281455 Electronic spatial extent (au): = 17333.7465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3395 Y= -3.4464 Z= 5.4939 Tot= 8.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.1355 YY= -190.3436 ZZ= -165.3988 XY= -5.7151 XZ= 25.8905 YZ= -6.2003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1762 YY= 11.6157 ZZ= 36.5605 XY= -5.7151 XZ= 25.8905 YZ= -6.2003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -617.0748 YYY= 6.9836 ZZZ= -36.4239 XYY= 11.6378 XXY= -149.1043 XXZ= 226.6979 XZZ= -28.3287 YZZ= 13.7930 YYZ= -35.7143 XYZ= 22.6085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25300.3611 YYYY= -3022.2094 ZZZZ= -1921.4473 XXXY= -798.2540 XXXZ= 1650.1063 YYYX= 332.9447 YYYZ= 48.7606 ZZZX= 38.3088 ZZZY= 154.7332 XXYY= -3883.2580 XXZZ= -3346.5486 YYZZ= -810.9208 XXYZ= 103.2420 YYXZ= 57.4737 ZZXY= -58.0151 N-N= 3.094803900046D+03 E-N=-1.038958714842D+04 KE= 1.781271540484D+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 0.001181417 0.000584461 -0.001331317 2 9 -0.000444831 -0.000027143 -0.001825668 3 9 -0.002237018 -0.000294448 -0.000615441 4 8 0.001417365 0.001358885 -0.001995302 5 7 -0.001831396 0.001084000 0.000972170 6 7 0.000936383 0.000479432 -0.001902976 7 7 -0.000780389 0.001328528 0.000235799 8 7 -0.000216874 0.001221543 -0.001148592 9 7 0.001358652 0.000478228 -0.000648312 10 6 -0.001375682 -0.000806453 0.002289101 11 6 -0.000482613 0.000021456 0.000443385 12 6 0.000079447 -0.001234593 0.000768769 13 6 0.000345853 0.000156143 -0.000568673 14 6 -0.000183686 -0.000019000 0.000438344 15 6 -0.001756746 -0.000863902 0.002402775 16 6 0.000446105 -0.000367850 0.002190784 17 6 0.000597574 -0.000004439 0.000281168 18 6 0.000276599 -0.000052362 0.000633873 19 6 -0.000726250 -0.000087955 -0.000079464 20 6 -0.001014978 0.000080576 -0.000884272 21 6 0.001376269 -0.004361183 0.002746618 22 6 -0.000127507 -0.000268197 0.000141644 23 6 0.003325911 0.000361230 0.001089504 24 6 -0.000743587 -0.000099165 0.000276589 25 6 0.001286778 0.001309586 -0.002988742 26 6 0.000563856 -0.000438962 0.001279419 27 6 0.000429387 0.000145999 -0.000285665 28 6 0.001268829 -0.000076836 0.000824461 29 6 -0.000279902 0.000671714 -0.002158655 30 6 -0.000160096 -0.000072328 0.000125031 31 6 -0.002386542 -0.000764013 0.000942478 32 1 0.000418999 0.000032917 -0.000487122 33 1 -0.000385493 0.000359929 0.000444500 34 1 0.000365334 0.000331509 -0.000240050 35 1 -0.000054564 -0.000485164 -0.000412467 36 1 0.000113691 -0.000079873 -0.000033546 37 1 -0.000145589 0.000091626 -0.000003227 38 1 -0.000764532 -0.000109196 -0.000281836 39 1 -0.000609842 0.000153268 -0.000387289 40 1 0.000073543 -0.000024723 0.000259093 41 1 0.000280495 0.000065320 -0.000255209 42 1 0.000321695 -0.000081346 0.000040589 43 1 0.000013428 -0.000102318 0.000324950 44 1 0.000104116 0.000097927 -0.000325036 45 1 0.000216551 0.000239884 -0.000290525 46 1 0.000749234 0.000338271 -0.000435127 47 1 -0.000391707 -0.000222163 0.000481662 48 1 -0.000447688 -0.000048820 -0.000048195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361183 RMS 0.000998400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003699552 RMS 0.000636796 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-6.82805884D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07943278 RMS(Int)= 0.00183818 Iteration 2 RMS(Cart)= 0.00345362 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00093 0.00000 -0.00300 -0.00300 3.31021 R2 3.24016 -0.00100 0.00000 -0.00336 -0.00336 3.23679 R3 2.56038 -0.00185 0.00000 -0.00343 -0.00343 2.55696 R4 2.52789 0.00234 0.00000 0.00404 0.00404 2.53193 R5 2.64975 0.00257 0.00000 0.00568 0.00568 2.65543 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84602 R7 2.55189 0.00181 0.00000 0.00297 0.00297 2.55486 R8 2.73588 0.00049 0.00000 0.00128 0.00128 2.73716 R9 2.54079 -0.00211 0.00000 -0.00385 -0.00385 2.53694 R10 2.44933 0.00249 0.00000 0.00386 0.00387 2.45320 R11 2.60065 0.00148 0.00000 0.00315 0.00315 2.60380 R12 2.50272 -0.00090 0.00000 -0.00154 -0.00154 2.50118 R13 2.49601 0.00370 0.00000 0.00621 0.00621 2.50222 R14 2.55541 0.00152 0.00000 0.00304 0.00304 2.55845 R15 2.19714 0.00158 0.00000 0.00125 0.00125 2.19839 R16 2.95332 0.00068 0.00000 0.00255 0.00255 2.95587 R17 2.92331 0.00043 0.00000 0.00154 0.00154 2.92485 R18 2.90072 0.00013 0.00000 0.00044 0.00044 2.90116 R19 2.89307 0.00029 0.00000 0.00100 0.00100 2.89407 R20 2.84367 0.00077 0.00000 0.00240 0.00240 2.84607 R21 2.06967 -0.00060 0.00000 -0.00175 -0.00175 2.06792 R22 2.06594 -0.00025 0.00000 -0.00073 -0.00073 2.06521 R23 2.06024 -0.00046 0.00000 -0.00132 -0.00132 2.05892 R24 2.63601 0.00044 0.00000 0.00096 0.00096 2.63697 R25 2.63959 0.00064 0.00000 0.00142 0.00142 2.64101 R26 2.06122 0.00006 0.00000 0.00018 0.00018 2.06140 R27 2.06565 -0.00008 0.00000 -0.00023 -0.00023 2.06542 R28 2.06593 -0.00013 0.00000 -0.00039 -0.00039 2.06555 R29 2.61715 0.00012 0.00000 0.00023 0.00023 2.61738 R30 2.62874 0.00026 0.00000 0.00058 0.00058 2.62932 R31 2.04901 -0.00009 0.00000 -0.00024 -0.00024 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00047 0.00047 2.77864 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00015 0.00000 0.00041 0.00041 2.04754 R36 2.62027 0.00013 0.00000 0.00027 0.00026 2.62053 R37 2.04866 0.00015 0.00000 0.00043 0.00043 2.04908 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00026 0.00000 0.00073 0.00073 2.04248 R40 2.64974 0.00110 0.00000 0.00243 0.00243 2.65217 R41 2.64975 0.00145 0.00000 0.00319 0.00319 2.65294 R42 2.04317 0.00030 0.00000 0.00084 0.00084 2.04401 R43 2.61738 -0.00026 0.00000 -0.00053 -0.00053 2.61686 R44 2.05133 -0.00036 0.00000 -0.00101 -0.00101 2.05033 R45 2.61908 -0.00046 0.00000 -0.00096 -0.00096 2.61812 R46 2.04955 -0.00040 0.00000 -0.00111 -0.00111 2.04843 R47 2.64986 0.00113 0.00000 0.00252 0.00252 2.65238 R48 2.05024 -0.00006 0.00000 -0.00018 -0.00018 2.05006 R49 2.64814 0.00078 0.00000 0.00172 0.00172 2.64986 R50 2.05044 0.00002 0.00000 0.00004 0.00004 2.05048 R51 2.70211 -0.00109 0.00000 -0.00267 -0.00267 2.69945 A1 1.55971 0.00107 0.00000 0.00322 0.00323 1.56294 A2 1.87450 -0.00037 0.00000 -0.00227 -0.00227 1.87223 A3 2.09578 -0.00030 0.00000 -0.00086 -0.00086 2.09492 A4 1.90842 0.00062 0.00000 0.00195 0.00194 1.91036 A5 2.27824 -0.00032 0.00000 -0.00092 -0.00092 2.27732 A6 1.95999 -0.00076 0.00000 -0.00165 -0.00165 1.95834 A7 1.79074 0.00153 0.00000 0.00522 0.00522 1.79596 A8 1.78904 0.00133 0.00000 0.00733 0.00732 1.79636 A9 1.87317 0.00072 0.00000 0.00660 0.00660 1.87977 A10 1.90497 -0.00015 0.00000 -0.00064 -0.00064 1.90433 A11 1.93300 -0.00052 0.00000 -0.00524 -0.00524 1.92776 A12 1.91914 -0.00029 0.00000 -0.00021 -0.00021 1.91893 A13 1.90517 -0.00020 0.00000 -0.00134 -0.00133 1.90383 A14 1.92765 0.00044 0.00000 0.00097 0.00096 1.92862 A15 1.93771 0.00033 0.00000 0.00456 0.00453 1.94224 A16 1.96820 0.00030 0.00000 0.00586 0.00583 1.97403 A17 1.85570 -0.00018 0.00000 -0.00347 -0.00346 1.85224 A18 1.91768 -0.00010 0.00000 0.00271 0.00266 1.92034 A19 1.90683 -0.00034 0.00000 -0.00774 -0.00773 1.89910 A20 1.87489 -0.00004 0.00000 -0.00291 -0.00290 1.87199 A21 1.94773 -0.00055 0.00000 -0.00223 -0.00224 1.94549 A22 1.89449 -0.00037 0.00000 -0.00589 -0.00589 1.88860 A23 1.87874 0.00032 0.00000 0.00296 0.00296 1.88170 A24 1.88993 0.00060 0.00000 0.00347 0.00346 1.89339 A25 1.94354 0.00027 0.00000 0.00373 0.00373 1.94727 A26 1.90870 -0.00030 0.00000 -0.00238 -0.00239 1.90631 A27 2.15182 -0.00044 0.00000 -0.00184 -0.00184 2.14998 A28 2.10269 0.00044 0.00000 0.00168 0.00168 2.10438 A29 2.02863 0.00000 0.00000 0.00015 0.00015 2.02878 A30 1.91706 0.00096 0.00000 0.00682 0.00682 1.92388 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00023 0.00000 -0.00192 -0.00192 1.91996 A33 1.90171 -0.00039 0.00000 -0.00147 -0.00148 1.90023 A34 1.89815 -0.00029 0.00000 -0.00112 -0.00112 1.89703 A35 1.89294 -0.00007 0.00000 -0.00210 -0.00211 1.89083 A36 1.98190 -0.00050 0.00000 -0.00140 -0.00141 1.98049 A37 2.11087 -0.00017 0.00000 -0.00107 -0.00109 2.10978 A38 2.19021 0.00067 0.00000 0.00227 0.00225 2.19246 A39 2.08300 -0.00004 0.00000 -0.00019 -0.00020 2.08280 A40 2.04122 0.00007 0.00000 0.00027 0.00027 2.04148 A41 2.15897 -0.00003 0.00000 -0.00009 -0.00009 2.15888 A42 2.13395 0.00007 0.00000 0.00049 0.00048 2.13444 A43 2.04949 0.00069 0.00000 0.00429 0.00429 2.05378 A44 2.09971 -0.00076 0.00000 -0.00474 -0.00474 2.09497 A45 1.99888 0.00023 0.00000 0.00101 0.00101 1.99988 A46 2.07271 0.00127 0.00000 0.00504 0.00503 2.07775 A47 2.21158 -0.00150 0.00000 -0.00602 -0.00602 2.20555 A48 2.05018 -0.00025 0.00000 -0.00119 -0.00119 2.04899 A49 2.11160 -0.00011 0.00000 -0.00085 -0.00085 2.11075 A50 2.12140 0.00036 0.00000 0.00204 0.00204 2.12344 A51 2.06914 -0.00047 0.00000 -0.00206 -0.00206 2.06708 A52 2.12319 -0.00012 0.00000 -0.00120 -0.00120 2.12198 A53 2.09086 0.00060 0.00000 0.00327 0.00327 2.09412 A54 1.93030 -0.00147 0.00000 -0.00600 -0.00601 1.92430 A55 2.14337 0.00047 0.00000 0.00132 0.00133 2.14469 A56 2.20950 0.00100 0.00000 0.00467 0.00467 2.21418 A57 1.92428 -0.00004 0.00000 -0.00118 -0.00118 1.92310 A58 2.10812 -0.00020 0.00000 -0.00078 -0.00078 2.10735 A59 2.25077 0.00024 0.00000 0.00195 0.00195 2.25272 A60 2.07046 -0.00020 0.00000 -0.00077 -0.00077 2.06969 A61 2.08724 -0.00049 0.00000 -0.00193 -0.00193 2.08531 A62 2.12548 0.00069 0.00000 0.00270 0.00270 2.12818 A63 2.12927 -0.00128 0.00000 -0.00516 -0.00516 2.12411 A64 2.08134 0.00118 0.00000 0.00466 0.00466 2.08600 A65 2.07257 0.00011 0.00000 0.00051 0.00051 2.07308 A66 2.00623 -0.00201 0.00000 -0.00847 -0.00847 1.99776 A67 2.12190 0.00081 0.00000 0.00303 0.00303 2.12492 A68 2.15505 0.00120 0.00000 0.00544 0.00544 2.16048 A69 2.10991 -0.00016 0.00000 -0.00055 -0.00055 2.10936 A70 2.09909 0.00032 0.00000 0.00176 0.00176 2.10085 A71 2.07415 -0.00016 0.00000 -0.00120 -0.00120 2.07295 A72 2.10794 0.00039 0.00000 0.00180 0.00180 2.10974 A73 2.06872 0.00067 0.00000 0.00445 0.00445 2.07317 A74 2.10653 -0.00105 0.00000 -0.00626 -0.00626 2.10027 A75 2.09334 -0.00053 0.00000 -0.00223 -0.00223 2.09111 A76 2.10213 -0.00041 0.00000 -0.00308 -0.00308 2.09905 A77 2.08771 0.00094 0.00000 0.00531 0.00531 2.09301 A78 2.09493 -0.00099 0.00000 -0.00437 -0.00437 2.09056 A79 2.10090 0.00003 0.00000 -0.00070 -0.00070 2.10020 A80 2.08735 0.00096 0.00000 0.00507 0.00507 2.09242 A81 2.08767 0.00118 0.00000 0.00484 0.00484 2.09251 A82 2.09576 -0.00034 0.00000 -0.00143 -0.00143 2.09433 A83 2.09976 -0.00084 0.00000 -0.00342 -0.00342 2.09634 A84 3.14028 0.00005 0.00000 0.00272 0.00272 3.14300 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00056 -0.00055 0.00581 D2 3.12720 -0.00015 0.00000 -0.01031 -0.01030 3.11691 D3 -0.00496 0.00005 0.00000 0.00247 0.00248 -0.00248 D4 3.13121 0.00003 0.00000 0.00127 0.00127 3.13247 D5 -2.77200 -0.00049 0.00000 -0.02831 -0.02832 -2.80032 D6 -0.69278 -0.00051 0.00000 -0.02513 -0.02514 -0.71791 D7 1.43309 -0.00040 0.00000 -0.02772 -0.02771 1.40537 D8 3.10663 -0.00005 0.00000 -0.00132 -0.00134 3.10529 D9 0.00209 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-0.00420 3.14075 D28 -0.00806 0.00000 0.00000 -0.00025 -0.00024 -0.00831 D29 3.13937 -0.00000 0.00000 0.00025 0.00025 3.13962 D30 -0.89063 -0.00024 0.00000 -0.05391 -0.05392 -0.94455 D31 1.27010 0.00010 0.00000 -0.04252 -0.04251 1.22760 D32 -2.96283 0.00009 0.00000 -0.04502 -0.04501 -3.00784 D33 -2.96073 -0.00032 0.00000 -0.05689 -0.05690 -3.01763 D34 -0.80000 0.00002 0.00000 -0.04549 -0.04549 -0.84548 D35 1.25026 0.00002 0.00000 -0.04799 -0.04800 1.20227 D36 1.20527 -0.00055 0.00000 -0.05710 -0.05711 1.14816 D37 -2.91718 -0.00021 0.00000 -0.04571 -0.04570 -2.96288 D38 -0.86692 -0.00022 0.00000 -0.04821 -0.04821 -0.91513 D39 1.16834 -0.00071 0.00000 -0.05630 -0.05631 1.11203 D40 -0.91578 -0.00030 0.00000 -0.04992 -0.04991 -0.96570 D41 -3.01490 -0.00049 0.00000 -0.05149 -0.05150 -3.06639 D42 -3.06442 -0.00010 0.00000 -0.04880 -0.04880 -3.11323 D43 1.13464 0.00031 0.00000 -0.04242 -0.04241 1.09223 D44 -0.96447 0.00013 0.00000 -0.04399 -0.04399 -1.00847 D45 -0.96076 -0.00025 0.00000 -0.04998 -0.04998 -1.01074 D46 -3.04488 0.00016 0.00000 -0.04359 -0.04359 -3.08846 D47 1.13919 -0.00003 0.00000 -0.04517 -0.04517 1.09403 D48 -3.07681 -0.00008 0.00000 -0.08115 -0.08115 3.12523 D49 0.07491 -0.00007 0.00000 -0.08031 -0.08031 -0.00539 D50 1.14769 -0.00054 0.00000 -0.08529 -0.08529 1.06240 D51 -1.98377 -0.00053 0.00000 -0.08445 -0.08445 -2.06821 D52 -0.96431 -0.00032 0.00000 -0.08478 -0.08478 -1.04909 D53 2.18741 -0.00031 0.00000 -0.08394 -0.08394 2.10348 D54 1.12185 0.00029 0.00000 0.01104 0.01104 1.13289 D55 -0.97865 0.00015 0.00000 0.00866 0.00866 -0.96998 D56 -3.07135 0.00039 0.00000 0.01273 0.01274 -3.05861 D57 -1.06745 -0.00025 0.00000 -0.00176 -0.00176 -1.06921 D58 3.11524 -0.00039 0.00000 -0.00414 -0.00414 3.11110 D59 1.02254 -0.00016 0.00000 -0.00006 -0.00007 1.02247 D60 -3.12021 0.00006 0.00000 0.00476 0.00476 -3.11545 D61 1.06248 -0.00008 0.00000 0.00239 0.00238 1.06486 D62 -1.03023 0.00016 0.00000 0.00646 0.00646 -1.02377 D63 1.94184 -0.00015 0.00000 -0.00087 -0.00087 1.94097 D64 -1.22312 -0.00030 0.00000 -0.01190 -0.01191 -1.23503 D65 -2.16959 0.00042 0.00000 0.01139 0.01140 -2.15819 D66 0.94864 0.00027 0.00000 0.00035 0.00035 0.94899 D67 -0.09707 -0.00007 0.00000 0.00191 0.00191 -0.09516 D68 3.02116 -0.00022 0.00000 -0.00913 -0.00913 3.01203 D69 0.00439 -0.00019 0.00000 -0.00803 -0.00804 -0.00364 D70 -3.13710 -0.00002 0.00000 -0.00093 -0.00094 -3.13804 D71 3.13625 -0.00020 0.00000 -0.00884 -0.00883 3.12742 D72 -0.00524 -0.00003 0.00000 -0.00174 -0.00174 -0.00698 D73 3.13626 0.00003 0.00000 0.00150 0.00150 3.13776 D74 0.00402 -0.00008 0.00000 -0.00384 -0.00386 0.00016 D75 0.00411 0.00005 0.00000 0.00230 0.00230 0.00641 D76 -3.12813 -0.00007 0.00000 -0.00305 -0.00306 -3.13119 D77 -3.13913 0.00017 0.00000 0.00738 0.00738 -3.13175 D78 0.00272 0.00014 0.00000 0.00599 0.00599 0.00871 D79 0.00236 0.00001 0.00000 0.00044 0.00044 0.00280 D80 -3.13897 -0.00002 0.00000 -0.00095 -0.00095 -3.13993 D81 -0.00025 -0.00003 0.00000 -0.00157 -0.00157 -0.00182 D82 -3.14158 -0.00003 0.00000 -0.00131 -0.00130 3.14030 D83 3.13173 0.00009 0.00000 0.00397 0.00396 3.13568 D84 -0.00960 0.00010 0.00000 0.00424 0.00423 -0.00537 D85 0.00291 -0.00007 0.00000 -0.00395 -0.00395 -0.00104 D86 -3.13269 -0.00004 0.00000 -0.00260 -0.00260 -3.13529 D87 3.13710 -0.00000 0.00000 0.00024 0.00023 3.13733 D88 0.00150 0.00003 0.00000 0.00159 0.00158 0.00308 D89 -3.02721 -0.00000 0.00000 -0.00073 -0.00073 -3.02794 D90 0.11558 -0.00001 0.00000 -0.00115 -0.00115 0.11443 D91 0.12207 -0.00007 0.00000 -0.00506 -0.00506 0.11700 D92 -3.01833 -0.00008 0.00000 -0.00548 -0.00548 -3.02381 D93 3.14127 0.00002 0.00000 0.00072 0.00072 -3.14119 D94 0.00189 0.00001 0.00000 0.00040 0.00040 0.00230 D95 -0.00058 0.00005 0.00000 0.00212 0.00212 0.00154 D96 -3.13996 0.00004 0.00000 0.00180 0.00180 -3.13815 D97 3.14093 -0.00000 0.00000 -0.00017 -0.00017 3.14075 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00044 -0.00044 -0.00136 D100 3.13843 -0.00000 0.00000 -0.00011 -0.00012 3.13831 D101 -3.13456 -0.00002 0.00000 -0.00093 -0.00093 -3.13549 D102 0.01698 -0.00006 0.00000 -0.00267 -0.00266 0.01432 D103 0.00584 -0.00001 0.00000 -0.00052 -0.00051 0.00532 D104 -3.12580 -0.00005 0.00000 -0.00225 -0.00225 -3.12805 D105 3.13535 0.00003 0.00000 0.00137 0.00137 3.13673 D106 -0.00447 0.00003 0.00000 0.00162 0.00162 -0.00286 D107 -0.00508 0.00002 0.00000 0.00097 0.00097 -0.00411 D108 3.13828 0.00003 0.00000 0.00122 0.00122 3.13949 D109 -0.00258 -0.00001 0.00000 -0.00032 -0.00032 -0.00290 D110 -3.13971 -0.00002 0.00000 -0.00080 -0.00080 -3.14051 D111 3.12920 0.00003 0.00000 0.00141 0.00141 3.13061 D112 -0.00793 0.00002 0.00000 0.00092 0.00092 -0.00701 D113 0.00108 -0.00001 0.00000 -0.00060 -0.00060 0.00049 D114 -3.13950 0.00000 0.00000 0.00007 0.00006 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00084 -0.00084 3.14004 D116 0.00029 -0.00000 0.00000 -0.00018 -0.00018 0.00012 D117 -0.00151 0.00001 0.00000 0.00069 0.00069 -0.00082 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00002 0.00000 0.00115 0.00116 3.13681 D120 -0.00388 0.00001 0.00000 0.00039 0.00039 -0.00349 D121 0.00226 -0.00000 0.00000 -0.00024 -0.00024 0.00202 D122 -3.14140 0.00001 0.00000 0.00053 0.00053 -3.14087 D123 -3.14034 -0.00002 0.00000 -0.00090 -0.00090 -3.14124 D124 -0.00081 -0.00000 0.00000 -0.00013 -0.00013 -0.00094 Item Value Threshold Converged? Maximum Force 0.003700 0.000002 NO RMS Force 0.000637 0.000001 NO Maximum Displacement 0.475004 0.000006 NO RMS Displacement 0.079786 0.000004 NO Predicted change in Energy=-3.721950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763589 -1.698808 2.601231 2 9 0 -3.564098 -1.280518 1.704932 3 9 0 -6.991534 -1.169529 -1.478424 4 8 0 -0.877499 0.288564 -1.225527 5 7 0 -2.112474 2.062431 0.714572 6 7 0 1.539598 -1.015794 0.256756 7 7 0 -1.726827 2.751455 -0.382857 8 7 0 -3.433751 3.804557 0.640037 9 7 0 8.623881 0.960831 -1.710321 10 6 0 -1.570088 -0.209605 -0.108961 11 6 0 -0.896266 -1.558976 0.305545 12 6 0 -1.464427 0.811146 1.049692 13 6 0 -3.040934 -0.470997 -0.462809 14 6 0 -0.827008 -2.531528 -0.875452 15 6 0 0.473597 -1.376096 0.904127 16 6 0 -3.965288 -0.986560 0.446572 17 6 0 -3.520411 -0.207087 -1.748745 18 6 0 2.650503 -0.964694 1.070270 19 6 0 -5.293279 -1.230250 0.137631 20 6 0 -4.844776 -0.434696 -2.109545 21 6 0 -3.130405 2.703657 1.310328 22 6 0 2.415902 -1.305576 2.379776 23 6 0 -5.711432 -0.943271 -1.153896 24 6 0 3.940964 -0.561881 0.491902 25 6 0 -2.552963 3.785527 -0.387982 26 6 0 5.131428 -0.619383 1.232985 27 6 0 3.992145 -0.105949 -0.834888 28 6 0 6.336220 -0.228838 0.673010 29 6 0 5.191861 0.286080 -1.406263 30 6 0 6.373575 0.227993 -0.653618 31 6 0 7.614325 0.631300 -1.235388 32 1 0 -1.534672 -1.991595 1.081923 33 1 0 -0.407078 1.013768 1.237582 34 1 0 -1.924413 0.431264 1.961385 35 1 0 -0.173747 -2.134204 -1.653481 36 1 0 -1.821368 -2.695658 -1.298423 37 1 0 -0.431082 -3.494863 -0.543843 38 1 0 -1.076480 1.242905 -1.288155 39 1 0 -2.819310 0.184827 -2.476941 40 1 0 -5.973503 -1.630488 0.879992 41 1 0 -5.204766 -0.224618 -3.110567 42 1 0 -3.604227 2.342248 2.212545 43 1 0 3.108019 -1.340098 3.209225 44 1 0 -2.508305 4.545903 -1.155957 45 1 0 5.123615 -0.979491 2.256439 46 1 0 3.073031 -0.063367 -1.407982 47 1 0 7.250864 -0.278173 1.254286 48 1 0 5.220887 0.638949 -2.431941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439279 0.000000 3 F 8.778705 4.679037 0.000000 4 O 4.613772 4.274041 6.290582 0.000000 5 N 5.096876 3.776684 6.249802 2.904437 0.000000 6 N 2.562277 5.311780 8.707163 3.121036 4.798197 7 N 5.908620 4.898085 6.655188 2.738116 1.351971 8 N 7.193815 5.197016 6.472034 4.730429 2.187768 9 N 9.351329 12.854355 15.761770 9.537462 11.061778 10 C 3.874134 2.900541 5.673531 1.405195 2.476800 11 C 2.836344 3.025417 6.362901 2.399571 3.842012 12 C 3.697458 3.035295 6.392445 2.407114 1.448443 13 C 5.036889 2.372367 4.138437 2.416428 2.943895 14 C 3.912895 3.964224 6.341924 2.842186 5.028426 15 C 1.751686 4.117452 7.838839 3.021916 4.306642 16 C 5.245201 1.353083 3.591275 3.735813 3.577861 17 C 6.284917 3.616912 3.612210 2.739418 3.633308 18 C 2.538348 6.254903 9.975303 4.391826 5.654729 19 C 6.555496 2.334315 2.345078 4.864577 4.614340 20 C 7.432574 4.111665 2.355177 4.128424 4.655831 21 C 6.017584 4.027091 6.138976 4.163991 1.342490 22 C 1.712837 6.018010 10.168778 5.136728 5.884094 23 C 7.523146 3.591334 1.339840 4.988934 5.047566 24 C 3.979646 7.636349 11.125238 5.185595 6.601568 25 C 7.071976 5.573822 6.741109 3.967041 2.092537 26 C 4.702688 8.733385 12.434653 6.555597 7.741770 27 C 4.976715 8.057736 11.053802 4.901191 6.661011 28 C 6.077258 10.009355 13.533018 7.477291 8.753975 29 C 6.293598 9.423406 12.270253 6.072051 7.810677 30 C 6.765984 10.324520 13.463265 7.273845 8.789206 31 C 8.190338 11.715702 14.718463 8.498743 10.023028 32 H 2.770565 2.238825 6.083461 3.309883 4.111439 33 H 3.253931 3.930514 7.449734 2.610387 2.069206 34 H 3.488834 2.384226 6.330129 3.357499 2.061702 35 H 4.378441 4.847906 6.887921 2.558948 5.194043 36 H 4.783619 3.749649 5.393708 3.130780 5.174582 37 H 3.813731 4.447033 7.022831 3.870181 5.940893 38 H 5.212183 4.638370 6.390923 0.976874 2.399129 39 H 6.494080 4.493329 4.498752 2.312451 3.769717 40 H 6.953829 2.570649 2.609789 5.838256 5.345331 41 H 8.391611 5.195743 2.597939 4.747838 5.424440 42 H 5.963139 3.658376 6.117980 4.844895 2.132498 43 H 2.448404 6.839853 11.135713 6.180932 6.712231 44 H 7.988627 6.576212 7.271140 4.559528 3.134196 45 H 4.432395 8.710404 12.679201 7.053043 7.999477 46 H 4.907339 7.431229 10.125414 3.970369 5.992805 47 H 6.776223 10.870657 14.529560 8.517097 9.666531 48 H 7.117966 9.898183 12.382367 6.226436 8.105864 6 7 8 9 10 6 N 0.000000 7 N 5.027006 0.000000 8 N 6.936633 2.251428 0.000000 9 N 7.613377 10.587995 12.609419 0.000000 10 C 3.233239 2.977828 4.488622 10.385147 0.000000 11 C 2.496169 4.443370 5.942911 10.052181 1.564178 12 C 3.604250 2.426078 3.606462 10.460116 1.547764 13 C 4.668602 3.481015 4.432937 11.818389 1.535226 14 C 3.029879 5.381657 7.016964 10.110038 2.555583 15 C 1.298177 4.851275 6.494326 8.872637 2.561971 16 C 5.508235 4.435247 4.824392 12.920205 2.578616 17 C 5.502702 3.719618 4.669804 12.200382 2.548069 18 C 1.377871 5.923036 7.742674 6.864443 4.446812 19 C 6.837279 5.370704 5.390689 14.209261 3.868420 20 C 6.833541 4.780651 5.246185 13.546645 3.844033 21 C 6.062446 2.199817 1.324118 12.260710 3.596674 22 C 2.314972 6.422915 7.959810 7.772033 4.825254 23 C 7.387329 5.488404 5.563083 14.471918 4.333692 24 C 2.455176 6.623235 8.571705 5.394270 5.554892 25 C 6.341720 1.323568 1.353873 11.603850 4.123708 26 C 3.743182 7.810836 9.658423 4.832944 6.846828 27 C 2.834518 6.409035 8.521232 4.832947 5.610361 28 C 4.878540 8.660815 10.569848 3.511264 7.944908 29 C 4.218949 7.415772 9.537725 3.510912 6.903090 30 C 5.073768 8.488680 10.518983 2.591824 7.974329 31 C 6.468518 9.616599 11.646749 1.163338 9.291362 32 H 3.329298 4.967799 6.115320 10.941190 2.143583 33 H 2.978369 2.717925 4.160086 9.500060 2.159261 34 H 4.122997 3.304209 3.924686 11.181608 2.196040 35 H 2.799178 5.281686 7.152393 9.326346 2.835382 36 H 4.066524 5.524331 6.972101 11.074421 2.767385 37 H 3.266546 6.381329 7.981173 10.159047 3.504195 38 H 3.785807 1.875696 3.979536 9.713639 1.934924 39 H 5.283433 3.488020 4.816174 11.495064 2.706189 40 H 7.563925 6.231411 6.003968 15.050192 4.731491 41 H 7.579661 5.328552 5.782540 13.949819 4.713888 42 H 6.446742 3.229272 2.154110 12.916029 4.004880 43 H 3.358898 7.281455 8.709934 7.740862 5.845773 44 H 7.022374 2.104384 2.152124 11.708357 4.958962 45 H 4.104294 8.234949 9.936215 5.634882 7.140973 46 H 2.455583 5.657980 7.841775 5.652639 4.823629 47 H 5.844460 9.615499 11.454562 3.494167 8.925936 48 H 4.849655 7.545339 9.713953 3.493524 7.227283 11 12 13 14 15 11 C 0.000000 12 C 2.548340 0.000000 13 C 2.524612 2.533165 0.000000 14 C 1.531473 3.909726 3.052463 0.000000 15 C 1.506078 2.925944 3.878098 2.488674 0.000000 16 C 3.125131 3.138440 1.395425 3.739449 4.479374 17 C 3.596366 3.618718 1.397562 3.663344 4.935221 18 C 3.676622 4.481816 5.914940 4.281809 2.221661 19 C 4.412480 4.433877 2.451541 4.761013 5.819420 20 C 4.763129 4.791625 2.442726 4.697037 6.184945 21 C 4.916402 2.534761 3.637368 6.122944 5.458774 22 C 3.916261 4.615905 6.209175 4.755621 2.440299 23 C 5.069013 5.096159 2.798608 5.143704 6.532793 24 C 4.942440 5.604871 7.047455 5.336921 3.585457 25 C 5.638203 3.478327 4.285056 6.566714 6.121434 26 C 6.170582 6.751689 8.347768 6.603391 4.730344 27 C 5.225748 5.845244 7.052368 5.395305 4.125242 28 C 7.362958 7.878677 9.448795 7.681924 5.978291 29 C 6.587853 7.114322 8.321189 6.666893 5.510240 30 C 7.547439 8.042115 9.442350 7.714439 6.309470 31 C 8.921992 9.363635 10.739948 9.021593 7.719919 32 H 1.094296 2.803806 2.639552 2.150264 2.107984 33 H 2.779749 1.092861 3.468869 4.148539 2.568701 34 H 2.785668 1.089532 2.817340 4.246184 3.183520 35 H 2.165804 4.200962 3.522033 1.090846 2.745021 36 H 2.172688 4.235413 2.671088 1.092975 3.443738 37 H 2.164606 4.706258 3.995205 1.093040 2.721073 38 H 3.228450 2.408827 2.734544 3.805116 3.750733 39 H 3.805414 3.829508 2.129777 3.729962 4.971050 40 H 5.110131 5.130511 3.427463 5.511794 6.452163 41 H 5.658047 5.689525 3.428337 5.429764 7.048934 42 H 5.117543 2.876673 3.922902 6.403309 5.671568 43 H 4.951117 5.495333 7.214484 5.795561 3.500708 44 H 6.481064 4.461276 5.092487 7.279799 6.943036 45 H 6.354585 6.932886 8.620483 6.901266 4.858879 46 H 4.574750 5.233876 6.200006 4.646042 3.718354 47 H 8.301584 8.785486 10.435837 8.652480 6.874547 48 H 7.052962 7.539552 8.565462 7.003686 6.142191 16 17 18 19 20 16 C 0.000000 17 C 2.371690 0.000000 18 C 6.645161 6.826492 0.000000 19 C 1.385060 2.783584 8.002750 0.000000 20 C 2.758948 1.391376 8.159126 2.425667 0.000000 21 C 3.880825 4.240574 6.850790 4.639921 4.948117 22 C 6.675225 7.313766 1.373333 8.028970 8.580786 23 C 2.369049 2.386711 8.652707 1.387534 1.386725 24 C 7.917779 7.798621 1.470393 9.265175 9.163675 25 C 5.046182 4.327654 7.194940 5.739652 5.101614 26 C 9.138025 9.160514 2.510120 10.499880 10.522893 27 C 8.107919 7.568610 2.483359 9.403667 8.934428 28 C 10.331819 10.149805 3.779392 11.684807 11.523874 29 C 9.428997 8.732937 3.762466 10.706121 10.087032 30 C 10.467934 9.963913 4.272652 11.784228 11.331827 31 C 11.812447 11.178048 5.701121 13.113230 12.535139 32 H 2.705856 3.891055 4.309334 3.949488 4.854502 33 H 4.157868 4.483467 3.645696 5.488212 5.744082 34 H 2.910335 4.088981 4.865454 4.175640 5.084376 35 H 4.483647 3.863031 4.094260 5.498620 4.991476 36 H 3.249987 3.046724 5.348324 4.032845 3.861459 37 H 4.445573 4.669605 4.301545 5.406833 5.594349 38 H 4.040421 2.878787 4.932146 5.092225 4.205839 39 H 3.351469 1.084162 6.619891 3.867680 2.149721 40 H 2.153004 3.867040 8.651761 1.083511 3.411932 41 H 3.843189 2.166083 8.929298 3.401458 1.084329 42 H 3.785496 4.711470 7.166750 4.463284 5.284964 43 H 7.601902 8.354715 2.219319 8.945869 9.610204 44 H 5.941299 4.895576 7.869947 6.541665 5.583439 45 H 9.267352 9.558100 2.742899 10.633151 10.896212 46 H 7.336865 6.603805 2.670702 8.587530 7.957496 47 H 11.267487 11.182290 4.654943 12.629683 12.555651 48 H 9.762885 8.808678 4.630769 10.983819 10.127894 21 22 23 24 25 21 C 0.000000 22 C 6.926701 0.000000 23 C 5.102371 8.869705 0.000000 24 C 7.831846 2.538299 9.799125 0.000000 25 C 2.094788 7.633441 5.737951 7.864174 0.000000 26 C 8.905418 3.026561 11.107193 1.403466 9.004479 27 C 7.951513 3.775939 9.744860 1.403876 7.627696 28 C 9.930896 4.409230 12.206307 2.425071 9.811137 29 C 9.082106 4.957157 10.975281 2.426275 8.559517 30 C 10.015570 5.216942 12.151936 2.802448 9.612997 31 C 11.234970 6.621518 13.418708 4.230933 10.678998 32 H 4.964265 4.214508 4.852133 5.689885 6.047534 33 H 3.205859 3.827946 6.138839 4.684460 3.863927 34 H 2.653689 4.693612 5.092724 6.127671 4.143148 35 H 6.397725 4.864162 5.686287 4.899563 6.504258 36 H 6.137733 5.780651 4.268999 6.400214 6.585582 37 H 7.010418 4.630966 5.896176 5.365625 7.584903 38 H 3.620016 5.669674 5.126419 5.621441 3.074937 39 H 4.559024 7.294960 3.374526 7.421112 4.171299 40 H 5.201271 8.528601 2.162788 9.979438 6.530013 41 H 5.694039 9.454465 2.145165 9.835441 5.525014 42 H 1.081259 7.041060 5.154403 8.265862 3.154513 43 H 7.673050 1.080835 9.847691 2.946738 8.441484 44 H 3.140611 8.425498 6.355396 8.390349 1.081643 45 H 9.087879 2.730065 11.359135 2.164867 9.414255 46 H 7.316300 4.040051 8.832077 2.147413 6.892474 47 H 10.801167 5.069432 13.200864 3.408395 10.738982 48 H 9.381454 5.899300 11.119911 3.410140 8.632002 26 27 28 29 30 26 C 0.000000 27 C 2.416129 0.000000 28 C 1.384782 2.789901 0.000000 29 C 2.790904 1.385451 2.428595 0.000000 30 C 2.412518 2.411553 1.403578 1.402247 0.000000 31 C 3.717775 3.718081 2.452626 2.452898 1.428486 32 H 6.807546 6.146181 8.076229 7.524967 8.395180 33 H 5.774275 4.990196 6.880034 6.234385 7.083172 34 H 7.170727 6.566080 8.386519 7.874229 8.702653 35 H 6.226657 4.705164 7.170959 5.891404 7.031866 36 H 7.685071 6.381096 8.747456 7.621533 8.724712 37 H 6.508995 5.579819 7.612097 6.830577 7.757259 38 H 6.954307 5.264581 7.807709 6.342047 7.545595 39 H 8.810479 7.012618 9.691080 8.083036 9.372060 40 H 11.156453 10.226396 12.390995 11.557056 12.579994 41 H 11.218698 9.475018 12.145362 10.547763 11.844806 42 H 9.275908 8.543149 10.382348 9.731123 10.594409 43 H 2.918757 4.319683 4.253066 5.318795 5.295689 44 H 9.526423 7.999916 10.216109 8.803482 9.888604 45 H 1.084987 3.405819 2.130994 3.875785 3.389520 46 H 3.394239 1.083984 3.873798 2.147454 3.398169 47 H 2.146832 3.874734 1.084845 3.411216 2.160078 48 H 3.875963 2.148315 3.411414 1.085069 2.158706 31 32 33 34 35 31 C 0.000000 32 H 9.795594 0.000000 33 H 8.402664 3.213706 0.000000 34 H 10.062152 2.606837 1.779187 0.000000 35 H 8.275076 3.058576 4.280468 4.765890 0.000000 36 H 10.005245 2.498788 4.710772 4.518252 1.776500 37 H 9.068187 2.474034 4.847866 4.890877 1.774517 38 H 8.712459 4.035988 2.622965 3.455034 3.514720 39 H 10.516726 4.364930 4.505961 4.534348 3.613169 40 H 13.936269 4.458070 6.172929 4.670692 6.348967 41 H 12.983758 5.845405 6.592253 6.075820 5.575012 42 H 11.860502 4.933919 3.596829 2.556700 6.837614 43 H 6.629313 5.148247 4.667330 5.479069 5.920009 44 H 10.853482 6.978176 4.756066 5.195094 7.093766 45 H 4.581608 6.836420 5.966549 7.193885 6.684525 46 H 4.597358 5.581095 4.502264 6.047457 3.858783 47 H 2.675392 8.952719 7.766174 9.229789 8.186868 48 H 2.675882 8.056338 6.729032 8.390456 6.115428 36 37 38 39 40 36 H 0.000000 37 H 1.772291 0.000000 38 H 4.008396 4.839110 0.000000 39 H 3.268331 4.793810 2.360127 0.000000 40 H 4.808358 6.018441 6.077671 4.951091 0.000000 41 H 4.564788 6.330137 4.745266 2.501904 4.300231 42 H 6.394214 7.192940 4.455666 5.221287 4.813709 43 H 6.815811 5.590507 6.663960 8.354107 9.379962 44 H 7.275464 8.327272 3.602415 4.567352 7.368887 45 H 7.988433 6.709943 7.479596 9.319365 11.201091 46 H 5.558426 4.980031 4.351913 5.993659 9.462054 47 H 9.729643 8.520132 8.838684 10.749178 13.298599 48 H 7.873870 7.252453 6.428829 8.053137 11.892587 41 42 43 44 45 41 H 0.000000 42 H 6.122585 0.000000 43 H 10.501736 7.720576 0.000000 44 H 5.818012 4.171804 9.232709 0.000000 45 H 11.664048 9.338688 2.258421 10.021009 0.000000 46 H 8.452616 7.967495 4.790602 7.242941 4.297925 47 H 13.198391 11.207938 4.702408 11.149994 2.453843 48 H 10.483344 10.117070 6.340631 8.754018 4.960818 46 47 48 46 H 0.000000 47 H 4.958639 0.000000 48 H 2.480932 4.306993 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698460 0.0627927 0.0595396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.2284686444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.011296 -0.012076 -0.011655 Rot= 0.999999 0.000893 0.000195 -0.000759 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1640 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3207 2921. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20906568 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000136418 -0.000026715 -0.000362548 2 9 -0.000678956 0.001278237 -0.000154960 3 9 -0.000790186 -0.000162286 -0.000205150 4 8 0.000719083 -0.002795994 0.000089388 5 7 -0.000561949 0.000645256 0.000107479 6 7 0.000862021 0.000467783 -0.000514589 7 7 -0.000300140 0.000167805 -0.000443150 8 7 -0.000883667 0.001579081 0.000119851 9 7 0.000171682 0.000016832 -0.000017612 10 6 -0.000140624 -0.001124779 -0.000299271 11 6 -0.000016200 0.000621246 0.000156053 12 6 0.000774249 -0.000706908 -0.000642671 13 6 -0.000142132 0.000183961 -0.000278327 14 6 0.000215441 0.000430457 0.000159169 15 6 -0.000444619 -0.000058907 0.000497318 16 6 0.000248541 -0.000341796 0.000881584 17 6 0.000267148 0.000564681 0.000776451 18 6 -0.000195170 -0.000243541 -0.000503231 19 6 -0.000470782 -0.000022742 -0.000282466 20 6 -0.000574947 0.000018548 -0.000144619 21 6 0.000767000 -0.000093220 -0.001336729 22 6 -0.000226247 0.000003973 0.000279087 23 6 0.001274982 0.000270029 0.000408354 24 6 -0.000372708 0.000064588 -0.000291138 25 6 -0.000622213 -0.001040546 0.001886160 26 6 -0.000111758 -0.000022437 0.000036674 27 6 -0.000145083 -0.000351361 0.000838571 28 6 0.000237688 0.000136155 -0.000302658 29 6 0.000298650 0.000153988 -0.000278365 30 6 -0.000002301 -0.000114200 0.000355979 31 6 -0.000159631 0.000034673 -0.000121196 32 1 0.000663996 -0.000007303 -0.000515381 33 1 0.000027368 -0.000002800 0.000391057 34 1 -0.000544966 -0.000220110 0.000223284 35 1 0.000046837 -0.000105289 -0.000316343 36 1 0.000100630 -0.000035003 -0.000016773 37 1 0.000083469 -0.000021088 -0.000050403 38 1 0.000963315 0.001374345 0.000289886 39 1 -0.000372713 -0.000508346 -0.000388056 40 1 0.000067793 -0.000033194 -0.000012165 41 1 0.000124458 0.000005464 0.000050410 42 1 0.000010959 0.000109522 -0.000131012 43 1 -0.000177158 0.000021600 0.000034780 44 1 -0.000051358 -0.000148454 0.000149328 45 1 0.000051076 0.000045445 -0.000081619 46 1 -0.000033966 0.000045781 -0.000129610 47 1 -0.000065152 -0.000006586 -0.000025205 48 1 -0.000028178 -0.000045842 0.000114384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795994 RMS 0.000527408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475486 RMS 0.000579654 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.06D-04 DEPred=-3.72D-04 R=-2.86D-01 Trust test=-2.86D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01057 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01692 0.01693 0.01773 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02267 0.02273 0.02362 0.02423 Eigenvalues --- 0.02485 0.02528 0.02563 0.03670 0.04630 Eigenvalues --- 0.04832 0.05027 0.05430 0.05597 0.05672 Eigenvalues --- 0.05770 0.06427 0.06918 0.09250 0.12702 Eigenvalues --- 0.14584 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16921 Eigenvalues --- 0.16966 0.17992 0.18412 0.21461 0.22048 Eigenvalues --- 0.22362 0.22718 0.23327 0.23606 0.23754 Eigenvalues --- 0.23935 0.24057 0.24563 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26369 0.27357 0.27923 0.29055 Eigenvalues --- 0.29326 0.29575 0.31870 0.33156 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34831 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38594 0.40880 0.41543 0.42307 Eigenvalues --- 0.42719 0.42985 0.44284 0.45291 0.45323 Eigenvalues --- 0.46578 0.46621 0.47153 0.47383 0.47567 Eigenvalues --- 0.47615 0.48002 0.48128 0.48770 0.51784 Eigenvalues --- 0.52087 0.53348 0.55082 0.56317 0.58035 Eigenvalues --- 0.60727 0.64883 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.32271196D-04. DidBck=T Rises=T En-DIIS coefs: 0.46756 0.53244 Iteration 1 RMS(Cart)= 0.06987194 RMS(Int)= 0.00121006 Iteration 2 RMS(Cart)= 0.00221356 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31021 -0.00041 0.00160 -0.00360 -0.00201 3.30820 R2 3.23679 -0.00035 0.00179 -0.00388 -0.00209 3.23470 R3 2.55696 -0.00062 0.00183 -0.00398 -0.00215 2.55480 R4 2.53193 0.00083 -0.00215 0.00472 0.00257 2.53450 R5 2.65543 0.00003 -0.00302 0.00581 0.00279 2.65822 R6 1.84602 0.00113 -0.00003 0.00097 0.00094 1.84696 R7 2.55486 -0.00054 -0.00158 0.00264 0.00106 2.55591 R8 2.73716 0.00172 -0.00068 0.00318 0.00250 2.73966 R9 2.53694 0.00013 0.00205 -0.00381 -0.00176 2.53518 R10 2.45320 0.00071 -0.00206 0.00439 0.00234 2.45553 R11 2.60380 -0.00035 -0.00168 0.00293 0.00125 2.60505 R12 2.50118 0.00046 0.00082 -0.00125 -0.00043 2.50075 R13 2.50222 -0.00014 -0.00331 0.00622 0.00291 2.50513 R14 2.55845 -0.00082 -0.00162 0.00244 0.00082 2.55927 R15 2.19839 0.00016 -0.00067 0.00133 0.00066 2.19905 R16 2.95587 -0.00075 -0.00136 0.00141 0.00005 2.95592 R17 2.92485 0.00031 -0.00082 0.00204 0.00122 2.92607 R18 2.90116 0.00064 -0.00023 0.00137 0.00114 2.90230 R19 2.89407 0.00002 -0.00053 0.00104 0.00051 2.89457 R20 2.84607 -0.00034 -0.00128 0.00199 0.00072 2.84679 R21 2.06792 -0.00075 0.00093 -0.00270 -0.00177 2.06615 R22 2.06521 0.00009 0.00039 -0.00063 -0.00024 2.06497 R23 2.05892 0.00049 0.00070 -0.00075 -0.00005 2.05887 R24 2.63697 0.00060 -0.00051 0.00155 0.00104 2.63801 R25 2.64101 -0.00001 -0.00076 0.00146 0.00070 2.64171 R26 2.06140 0.00021 -0.00010 0.00044 0.00035 2.06175 R27 2.06542 -0.00008 0.00012 -0.00033 -0.00021 2.06521 R28 2.06555 0.00004 0.00021 -0.00035 -0.00014 2.06540 R29 2.61738 0.00020 -0.00012 0.00042 0.00029 2.61768 R30 2.62932 0.00020 -0.00031 0.00076 0.00045 2.62977 R31 2.04877 -0.00016 0.00013 -0.00044 -0.00031 2.04846 R32 2.59522 0.00033 0.00013 0.00001 0.00014 2.59536 R33 2.77864 -0.00020 -0.00025 0.00024 -0.00001 2.77863 R34 2.62206 -0.00038 -0.00001 -0.00032 -0.00034 2.62172 R35 2.04754 -0.00004 -0.00022 0.00037 0.00015 2.04769 R36 2.62053 -0.00032 -0.00014 -0.00003 -0.00018 2.62035 R37 2.04908 -0.00009 -0.00023 0.00033 0.00011 2.04919 R38 2.04328 -0.00016 0.00010 -0.00037 -0.00027 2.04301 R39 2.04248 -0.00009 -0.00039 0.00065 0.00026 2.04274 R40 2.65217 0.00010 -0.00129 0.00257 0.00127 2.65344 R41 2.65294 -0.00054 -0.00170 0.00274 0.00105 2.65399 R42 2.04401 -0.00021 -0.00045 0.00061 0.00016 2.04417 R43 2.61686 0.00024 0.00028 -0.00032 -0.00004 2.61682 R44 2.05033 -0.00009 0.00054 -0.00113 -0.00060 2.04973 R45 2.61812 0.00031 0.00051 -0.00072 -0.00020 2.61792 R46 2.04843 0.00010 0.00059 -0.00102 -0.00043 2.04801 R47 2.65238 -0.00028 -0.00134 0.00231 0.00097 2.65335 R48 2.05006 -0.00007 0.00009 -0.00026 -0.00017 2.04990 R49 2.64986 -0.00007 -0.00092 0.00169 0.00077 2.65063 R50 2.05048 -0.00013 -0.00002 -0.00011 -0.00013 2.05036 R51 2.69945 0.00008 0.00142 -0.00263 -0.00121 2.69823 A1 1.56294 -0.00002 -0.00172 0.00320 0.00148 1.56441 A2 1.87223 0.00077 0.00121 -0.00029 0.00092 1.87314 A3 2.09492 0.00223 0.00046 0.00286 0.00332 2.09824 A4 1.91036 -0.00066 -0.00103 0.00083 -0.00020 1.91017 A5 2.27732 -0.00156 0.00049 -0.00355 -0.00307 2.27426 A6 1.95834 -0.00040 0.00088 -0.00226 -0.00139 1.95696 A7 1.79596 -0.00053 -0.00278 0.00439 0.00161 1.79758 A8 1.79636 -0.00160 -0.00390 0.00448 0.00058 1.79694 A9 1.87977 -0.00244 -0.00351 -0.00059 -0.00410 1.87567 A10 1.90433 0.00165 0.00034 0.00350 0.00385 1.90817 A11 1.92776 0.00096 0.00279 -0.00071 0.00209 1.92985 A12 1.91893 0.00030 0.00011 -0.00107 -0.00095 1.91798 A13 1.90383 0.00200 0.00071 0.00357 0.00427 1.90811 A14 1.92862 -0.00248 -0.00051 -0.00462 -0.00513 1.92349 A15 1.94224 -0.00002 -0.00241 0.00401 0.00161 1.94385 A16 1.97403 -0.00023 -0.00310 0.00446 0.00137 1.97540 A17 1.85224 0.00031 0.00184 -0.00097 0.00086 1.85310 A18 1.92034 -0.00005 -0.00142 0.00142 0.00003 1.92037 A19 1.89910 0.00001 0.00412 -0.00697 -0.00286 1.89624 A20 1.87199 -0.00001 0.00155 -0.00286 -0.00132 1.87066 A21 1.94549 0.00223 0.00119 0.00223 0.00341 1.94890 A22 1.88860 0.00010 0.00313 -0.00082 0.00228 1.89088 A23 1.88170 -0.00151 -0.00158 -0.00421 -0.00578 1.87592 A24 1.89339 -0.00028 -0.00184 0.00644 0.00459 1.89798 A25 1.94727 -0.00082 -0.00199 -0.00083 -0.00281 1.94446 A26 1.90631 0.00029 0.00127 -0.00299 -0.00171 1.90460 A27 2.14998 -0.00025 0.00098 -0.00230 -0.00135 2.14863 A28 2.10438 0.00059 -0.00090 0.00269 0.00177 2.10614 A29 2.02878 -0.00033 -0.00008 -0.00028 -0.00037 2.02841 A30 1.92388 0.00034 -0.00363 0.00786 0.00423 1.92811 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.91996 -0.00001 0.00102 -0.00201 -0.00099 1.91897 A33 1.90023 -0.00018 0.00079 -0.00194 -0.00115 1.89908 A34 1.89703 -0.00016 0.00060 -0.00156 -0.00096 1.89607 A35 1.89083 -0.00003 0.00112 -0.00230 -0.00118 1.88965 A36 1.98049 0.00024 0.00075 -0.00099 -0.00024 1.98025 A37 2.10978 -0.00033 0.00058 -0.00171 -0.00113 2.10866 A38 2.19246 0.00009 -0.00120 0.00240 0.00121 2.19367 A39 2.08280 0.00025 0.00010 0.00021 0.00030 2.08310 A40 2.04148 -0.00027 -0.00014 -0.00019 -0.00035 2.04113 A41 2.15888 0.00002 0.00005 0.00002 0.00006 2.15894 A42 2.13444 0.00014 -0.00026 0.00076 0.00050 2.13494 A43 2.05378 0.00047 -0.00228 0.00562 0.00334 2.05711 A44 2.09497 -0.00061 0.00252 -0.00638 -0.00386 2.09111 A45 1.99988 0.00012 -0.00054 0.00120 0.00067 2.00055 A46 2.07775 -0.00019 -0.00268 0.00482 0.00214 2.07988 A47 2.20555 0.00007 0.00321 -0.00601 -0.00281 2.20275 A48 2.04899 0.00000 0.00063 -0.00123 -0.00060 2.04839 A49 2.11075 -0.00004 0.00045 -0.00097 -0.00051 2.11024 A50 2.12344 0.00004 -0.00109 0.00220 0.00111 2.12456 A51 2.06708 0.00002 0.00110 -0.00215 -0.00105 2.06603 A52 2.12198 -0.00011 0.00064 -0.00147 -0.00083 2.12115 A53 2.09412 0.00010 -0.00174 0.00362 0.00188 2.09601 A54 1.92430 0.00140 0.00320 -0.00360 -0.00040 1.92389 A55 2.14469 -0.00061 -0.00071 0.00031 -0.00040 2.14429 A56 2.21418 -0.00078 -0.00249 0.00327 0.00078 2.21495 A57 1.92310 0.00007 0.00063 -0.00116 -0.00053 1.92257 A58 2.10735 -0.00019 0.00041 -0.00120 -0.00079 2.10655 A59 2.25272 0.00012 -0.00104 0.00236 0.00132 2.25404 A60 2.06969 -0.00008 0.00041 -0.00087 -0.00046 2.06923 A61 2.08531 -0.00007 0.00103 -0.00205 -0.00102 2.08430 A62 2.12818 0.00015 -0.00144 0.00292 0.00148 2.12966 A63 2.12411 0.00027 0.00275 -0.00479 -0.00204 2.12207 A64 2.08600 -0.00012 -0.00248 0.00456 0.00208 2.08807 A65 2.07308 -0.00016 -0.00027 0.00023 -0.00004 2.07304 A66 1.99776 0.00139 0.00451 -0.00611 -0.00160 1.99616 A67 2.12492 -0.00067 -0.00161 0.00190 0.00029 2.12521 A68 2.16048 -0.00072 -0.00290 0.00421 0.00131 2.16179 A69 2.10936 0.00008 0.00029 -0.00041 -0.00011 2.10924 A70 2.10085 0.00001 -0.00094 0.00185 0.00092 2.10177 A71 2.07295 -0.00009 0.00064 -0.00143 -0.00080 2.07215 A72 2.10974 0.00014 -0.00096 0.00207 0.00111 2.11085 A73 2.07317 0.00003 -0.00237 0.00468 0.00231 2.07548 A74 2.10027 -0.00017 0.00333 -0.00675 -0.00341 2.09686 A75 2.09111 0.00000 0.00118 -0.00225 -0.00106 2.09005 A76 2.09905 -0.00002 0.00164 -0.00319 -0.00155 2.09750 A77 2.09301 0.00002 -0.00283 0.00544 0.00261 2.09562 A78 2.09056 0.00002 0.00233 -0.00444 -0.00211 2.08845 A79 2.10020 -0.00003 0.00037 -0.00078 -0.00041 2.09979 A80 2.09242 0.00002 -0.00270 0.00522 0.00252 2.09494 A81 2.09251 -0.00008 -0.00258 0.00480 0.00222 2.09473 A82 2.09433 0.00013 0.00076 -0.00124 -0.00048 2.09385 A83 2.09634 -0.00005 0.00182 -0.00356 -0.00174 2.09460 A84 3.14300 -0.00014 -0.00145 -0.00069 -0.00214 3.14086 A85 3.14075 0.00003 0.00020 0.00038 0.00058 3.14133 D1 0.00581 0.00005 0.00030 0.00082 0.00112 0.00693 D2 3.11691 0.00004 0.00548 -0.00925 -0.00377 3.11313 D3 -0.00248 -0.00009 -0.00132 0.00035 -0.00097 -0.00346 D4 3.13247 -0.00005 -0.00067 0.00006 -0.00061 3.13186 D5 -2.80032 0.00125 0.01508 -0.00875 0.00633 -2.79399 D6 -0.71791 0.00113 0.01338 -0.00841 0.00497 -0.71294 D7 1.40537 -0.00025 0.01476 -0.01231 0.00244 1.40782 D8 3.10529 0.00009 0.00071 0.00084 0.00157 3.10686 D9 -0.00351 0.00015 0.00298 -0.00294 0.00005 -0.00345 D10 -1.00013 -0.00044 -0.00102 -0.00004 -0.00107 -1.00119 D11 1.08045 0.00061 -0.00057 0.00869 0.00811 1.08856 D12 3.14027 0.00018 0.00176 0.00242 0.00418 -3.13874 D13 2.10081 -0.00048 -0.00387 0.00478 0.00092 2.10172 D14 -2.10180 0.00057 -0.00342 0.01351 0.01010 -2.09170 D15 -0.04198 0.00014 -0.00108 0.00724 0.00616 -0.03582 D16 -0.00142 -0.00020 -0.00316 0.00241 -0.00074 -0.00216 D17 -3.13691 -0.00002 -0.00356 0.00609 0.00253 -3.13438 D18 -3.10568 -0.00022 -0.00058 -0.00207 -0.00263 -3.10832 D19 0.04201 -0.00004 -0.00097 0.00161 0.00064 0.04265 D20 -0.00740 0.00000 0.00082 -0.00174 -0.00091 -0.00832 D21 -3.11680 0.00003 -0.00468 0.00899 0.00431 -3.11249 D22 0.00553 -0.00008 -0.00192 0.00206 0.00015 0.00567 D23 -3.13310 -0.00001 0.00011 -0.00004 0.00008 -3.13302 D24 0.00744 -0.00005 -0.00193 0.00257 0.00065 0.00809 D25 -3.14034 -0.00003 -0.00168 0.00269 0.00101 -3.13933 D26 0.00557 0.00015 0.00181 -0.00075 0.00106 0.00663 D27 3.14075 -0.00004 0.00223 -0.00462 -0.00238 3.13837 D28 -0.00831 -0.00006 0.00013 -0.00120 -0.00107 -0.00938 D29 3.13962 -0.00008 -0.00013 -0.00131 -0.00145 3.13818 D30 -0.94455 0.00018 0.02871 -0.03674 -0.00803 -0.95257 D31 1.22760 -0.00008 0.02263 -0.02829 -0.00567 1.22193 D32 -3.00784 -0.00001 0.02397 -0.02995 -0.00598 -3.01382 D33 -3.01763 -0.00055 0.03030 -0.04001 -0.00971 -3.02733 D34 -0.84548 -0.00080 0.02422 -0.03156 -0.00734 -0.85283 D35 1.20227 -0.00074 0.02555 -0.03321 -0.00766 1.19461 D36 1.14816 0.00105 0.03041 -0.03591 -0.00549 1.14267 D37 -2.96288 0.00080 0.02433 -0.02746 -0.00313 -2.96602 D38 -0.91513 0.00086 0.02567 -0.02912 -0.00345 -0.91858 D39 1.11203 0.00210 0.02998 0.03033 0.06032 1.17235 D40 -0.96570 0.00082 0.02658 0.02591 0.05248 -0.91322 D41 -3.06639 0.00115 0.02742 0.02593 0.05335 -3.01305 D42 -3.11323 0.00030 0.02599 0.03108 0.05707 -3.05616 D43 1.09223 -0.00099 0.02258 0.02666 0.04923 1.14146 D44 -1.00847 -0.00065 0.02342 0.02667 0.05009 -0.95837 D45 -1.01074 0.00140 0.02661 0.03187 0.05849 -0.95224 D46 -3.08846 0.00012 0.02321 0.02745 0.05065 -3.03781 D47 1.09403 0.00045 0.02405 0.02746 0.05152 1.14554 D48 3.12523 0.00040 0.04321 0.03337 0.07658 -3.08138 D49 -0.00539 -0.00003 0.04276 0.02163 0.06439 0.05900 D50 1.06240 0.00159 0.04541 0.03233 0.07774 1.14014 D51 -2.06821 0.00116 0.04496 0.02059 0.06555 -2.00266 D52 -1.04909 0.00148 0.04514 0.03426 0.07940 -0.96969 D53 2.10348 0.00105 0.04469 0.02251 0.06721 2.17068 D54 1.13289 -0.00027 -0.00588 0.00594 0.00006 1.13295 D55 -0.96998 -0.00029 -0.00461 0.00338 -0.00123 -0.97122 D56 -3.05861 -0.00026 -0.00678 0.00770 0.00091 -3.05770 D57 -1.06921 0.00008 0.00094 -0.00388 -0.00295 -1.07216 D58 3.11110 0.00006 0.00220 -0.00644 -0.00423 3.10686 D59 1.02247 0.00009 0.00003 -0.00213 -0.00209 1.02038 D60 -3.11545 0.00011 -0.00254 0.00284 0.00030 -3.11515 D61 1.06486 0.00009 -0.00127 0.00028 -0.00099 1.06387 D62 -1.02377 0.00012 -0.00344 0.00460 0.00116 -1.02261 D63 1.94097 0.00016 0.00046 0.00064 0.00110 1.94207 D64 -1.23503 0.00015 0.00634 -0.01080 -0.00446 -1.23949 D65 -2.15819 -0.00007 -0.00607 0.01035 0.00428 -2.15391 D66 0.94899 -0.00009 -0.00019 -0.00109 -0.00128 0.94771 D67 -0.09516 -0.00009 -0.00102 0.00113 0.00011 -0.09504 D68 3.01203 -0.00010 0.00486 -0.01031 -0.00545 3.00658 D69 -0.00364 0.00056 0.00428 -0.00046 0.00383 0.00018 D70 -3.13804 -0.00019 0.00050 -0.00673 -0.00621 3.13894 D71 3.12742 0.00098 0.00470 0.01083 0.01553 -3.14024 D72 -0.00698 0.00023 0.00093 0.00456 0.00549 -0.00149 D73 3.13776 0.00013 -0.00080 0.00615 0.00536 -3.14007 D74 0.00016 0.00046 0.00205 0.00726 0.00933 0.00950 D75 0.00641 -0.00027 -0.00123 -0.00479 -0.00602 0.00039 D76 -3.13119 0.00006 0.00163 -0.00368 -0.00204 -3.13323 D77 -3.13175 -0.00077 -0.00393 -0.00731 -0.01124 3.14020 D78 0.00871 -0.00062 -0.00319 -0.00566 -0.00885 -0.00014 D79 0.00280 -0.00004 -0.00023 -0.00118 -0.00142 0.00138 D80 -3.13993 0.00011 0.00051 0.00047 0.00097 -3.13896 D81 -0.00182 0.00013 0.00084 0.00171 0.00256 0.00073 D82 3.14030 0.00016 0.00069 0.00237 0.00307 -3.13982 D83 3.13568 -0.00021 -0.00211 0.00061 -0.00148 3.13420 D84 -0.00537 -0.00017 -0.00225 0.00126 -0.00097 -0.00635 D85 -0.00104 0.00012 0.00210 -0.00141 0.00069 -0.00035 D86 -3.13529 0.00007 0.00138 -0.00108 0.00030 -3.13499 D87 3.13733 0.00004 -0.00012 0.00089 0.00077 3.13810 D88 0.00308 -0.00001 -0.00084 0.00122 0.00038 0.00346 D89 -3.02794 -0.00007 0.00039 -0.00278 -0.00239 -3.03032 D90 0.11443 -0.00008 0.00061 -0.00334 -0.00273 0.11170 D91 0.11700 0.00001 0.00270 -0.00516 -0.00247 0.11454 D92 -3.02381 0.00000 0.00292 -0.00573 -0.00281 -3.02662 D93 -3.14119 -0.00001 -0.00038 0.00071 0.00033 -3.14086 D94 0.00230 -0.00012 -0.00021 -0.00223 -0.00244 -0.00015 D95 0.00154 -0.00016 -0.00113 -0.00094 -0.00207 -0.00053 D96 -3.13815 -0.00027 -0.00096 -0.00389 -0.00485 3.14018 D97 3.14075 -0.00003 0.00009 -0.00100 -0.00091 3.13984 D98 -0.00275 0.00008 -0.00008 0.00197 0.00189 -0.00086 D99 -0.00136 -0.00007 0.00023 -0.00165 -0.00141 -0.00278 D100 3.13831 0.00004 0.00006 0.00132 0.00139 3.13970 D101 -3.13549 -0.00001 0.00049 -0.00110 -0.00060 -3.13610 D102 0.01432 -0.00001 0.00142 -0.00287 -0.00145 0.01286 D103 0.00532 -0.00000 0.00027 -0.00053 -0.00026 0.00506 D104 -3.12805 -0.00000 0.00120 -0.00231 -0.00111 -3.12916 D105 3.13673 0.00001 -0.00073 0.00152 0.00079 3.13752 D106 -0.00286 0.00001 -0.00086 0.00176 0.00090 -0.00196 D107 -0.00411 0.00000 -0.00052 0.00098 0.00046 -0.00365 D108 3.13949 0.00000 -0.00065 0.00121 0.00057 3.14006 D109 -0.00290 0.00000 0.00017 -0.00030 -0.00013 -0.00303 D110 -3.14051 0.00000 0.00043 -0.00074 -0.00032 -3.14083 D111 3.13061 0.00000 -0.00075 0.00146 0.00071 3.13132 D112 -0.00701 0.00001 -0.00049 0.00102 0.00053 -0.00649 D113 0.00049 0.00000 0.00032 -0.00058 -0.00026 0.00023 D114 -3.13943 -0.00000 -0.00003 -0.00003 -0.00006 -3.13949 D115 3.14004 0.00000 0.00045 -0.00081 -0.00036 3.13968 D116 0.00012 -0.00000 0.00009 -0.00026 -0.00016 -0.00005 D117 -0.00082 0.00000 -0.00037 0.00070 0.00033 -0.00049 D118 -3.14112 0.00001 0.00004 0.00012 0.00016 -3.14097 D119 3.13681 -0.00000 -0.00062 0.00113 0.00051 3.13732 D120 -0.00349 0.00001 -0.00021 0.00054 0.00033 -0.00316 D121 0.00202 -0.00000 0.00013 -0.00027 -0.00014 0.00188 D122 -3.14087 -0.00001 -0.00028 0.00032 0.00004 -3.14083 D123 -3.14124 0.00000 0.00048 -0.00082 -0.00034 -3.14158 D124 -0.00094 -0.00000 0.00007 -0.00023 -0.00016 -0.00110 Item Value Threshold Converged? Maximum Force 0.002475 0.000002 NO RMS Force 0.000580 0.000001 NO Maximum Displacement 0.432767 0.000006 NO RMS Displacement 0.070212 0.000004 NO Predicted change in Energy=-4.396307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779240 -1.683811 2.589545 2 9 0 -3.598244 -1.082622 1.735384 3 9 0 -6.983695 -1.123847 -1.493671 4 8 0 -0.854685 0.296742 -1.237280 5 7 0 -2.169299 2.048460 0.735367 6 7 0 1.558612 -1.010337 0.243614 7 7 0 -1.853142 2.764775 -0.367483 8 7 0 -3.565358 3.733115 0.725742 9 7 0 8.667778 0.912237 -1.699863 10 6 0 -1.555172 -0.197526 -0.122051 11 6 0 -0.881144 -1.545725 0.296017 12 6 0 -1.456751 0.822808 1.038464 13 6 0 -3.026627 -0.454260 -0.479376 14 6 0 -0.815146 -2.525077 -0.879884 15 6 0 0.489866 -1.363198 0.893033 16 6 0 -3.974389 -0.880758 0.452606 17 6 0 -3.486839 -0.264598 -1.785688 18 6 0 2.669573 -0.963612 1.058436 19 6 0 -5.304791 -1.113040 0.144551 20 6 0 -4.812529 -0.485126 -2.146939 21 6 0 -3.191537 2.638377 1.373178 22 6 0 2.432669 -1.299793 2.368820 23 6 0 -5.700574 -0.906915 -1.169077 24 6 0 3.964241 -0.570093 0.483093 25 6 0 -2.722030 3.762331 -0.333547 26 6 0 5.150795 -0.631821 1.231349 27 6 0 4.025616 -0.119857 -0.845795 28 6 0 6.360991 -0.251281 0.676214 29 6 0 5.230146 0.262180 -1.413536 30 6 0 6.406930 0.199251 -0.652840 31 6 0 7.652380 0.592054 -1.230159 32 1 0 -1.517530 -1.976007 1.074031 33 1 0 -0.404573 1.068250 1.201997 34 1 0 -1.876495 0.419382 1.959380 35 1 0 -0.164305 -2.136101 -1.664388 36 1 0 -1.810710 -2.692077 -1.298594 37 1 0 -0.419578 -3.486530 -0.542684 38 1 0 -1.047113 1.252828 -1.301486 39 1 0 -2.771297 0.058834 -2.532977 40 1 0 -6.003108 -1.441489 0.905239 41 1 0 -5.155390 -0.335495 -3.164754 42 1 0 -3.615094 2.248843 2.288423 43 1 0 3.123321 -1.336228 3.199585 44 1 0 -2.737315 4.530381 -1.095126 45 1 0 5.135948 -0.986372 2.256330 46 1 0 3.111373 -0.072676 -1.425852 47 1 0 7.271163 -0.304042 1.264008 48 1 0 5.265417 0.610284 -2.440574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500376 0.000000 3 F 8.789162 4.678650 0.000000 4 O 4.608350 4.273932 6.296711 0.000000 5 N 5.105066 3.584075 6.181468 2.947551 0.000000 6 N 2.562105 5.368777 8.717915 3.118574 4.847203 7 N 5.955112 4.719099 6.535462 2.800830 1.352531 8 N 7.189741 4.920547 6.340418 4.796859 2.187952 9 N 9.347059 12.893242 15.784700 9.553539 11.165284 10 C 3.874439 2.899587 5.675233 1.406669 2.481284 11 C 2.834821 3.109482 6.373547 2.397162 3.843246 12 C 3.699817 2.949975 6.383438 2.412103 1.449764 13 C 5.041299 2.372076 4.139508 2.419867 2.911051 14 C 3.909826 4.082394 6.355405 2.844637 5.035872 15 C 1.750624 4.183410 7.849061 3.016861 4.328444 16 C 5.273366 1.351944 3.592075 3.738285 3.452336 17 C 6.273457 3.616562 3.612697 2.746650 3.666315 18 C 2.536995 6.305391 9.986215 4.390808 5.708908 19 C 6.581733 2.333233 2.345763 4.868304 4.491710 20 C 7.425564 4.111437 2.355565 4.135616 4.659765 21 C 5.993990 3.760643 6.062476 4.214098 1.341557 22 C 1.711730 6.067975 10.179278 5.134158 5.920902 23 C 7.531189 3.589785 1.341200 4.993604 4.983077 24 C 3.977656 7.682584 11.138740 5.189714 6.673888 25 C 7.103788 5.340580 6.586532 4.039061 2.094144 26 C 4.697007 8.775133 12.446432 6.559127 7.811125 27 C 4.978602 8.106334 11.073963 4.913670 6.751196 28 C 6.071979 10.049843 13.548078 7.485170 8.835052 29 C 6.294609 9.469142 12.292493 6.087481 7.909510 30 C 6.762387 10.365825 13.482077 7.285748 8.882477 31 C 8.185949 11.754809 14.738672 8.512192 10.121748 32 H 2.767185 2.359004 6.099035 3.308612 4.090946 33 H 3.301596 3.887196 7.440212 2.597671 2.071911 34 H 3.445788 2.295781 6.355203 3.358239 2.058601 35 H 4.380730 4.945726 6.896222 2.564717 5.223923 36 H 4.779337 3.871775 5.408990 3.138596 5.170907 37 H 3.807600 4.590455 7.040900 3.871037 5.943992 38 H 5.205722 4.602736 6.397541 0.977370 2.457865 39 H 6.471735 4.495072 4.497020 2.325690 3.873382 40 H 6.992556 2.569298 2.610980 5.841069 5.187166 41 H 8.375545 5.195599 2.599369 4.755097 5.459938 42 H 5.904796 3.377099 6.084960 4.884786 2.131305 43 H 2.446973 6.883868 11.145560 6.178745 6.748356 44 H 8.034871 6.344982 7.082435 4.635537 3.135806 45 H 4.424745 8.750244 12.687283 7.052615 8.055444 46 H 4.915080 7.485477 10.149874 3.987686 6.087329 47 H 6.768004 10.907447 14.542278 8.523309 9.743513 48 H 7.119744 9.943291 12.407440 6.245148 8.211574 6 7 8 9 10 6 N 0.000000 7 N 5.124936 0.000000 8 N 6.999132 2.250446 0.000000 9 N 7.616668 10.765541 12.786341 0.000000 10 C 3.238830 2.987349 4.495502 10.403354 0.000000 11 C 2.498358 4.468269 5.937661 10.060170 1.564205 12 C 3.617267 2.430030 3.607478 10.488685 1.548407 13 C 4.675078 3.428086 4.390518 11.837061 1.535830 14 C 3.031735 5.415028 7.021871 10.119948 2.557234 15 C 1.299413 4.911084 6.515000 8.875751 2.563468 16 C 5.538462 4.296760 4.640014 12.948835 2.578691 17 C 5.489150 3.722550 4.721774 12.211757 2.550201 18 C 1.378532 6.032334 7.813084 6.863343 4.452966 19 C 6.864886 5.216657 5.181566 14.238549 3.868964 20 C 6.825102 4.741972 5.253693 13.559910 3.846200 21 C 6.095321 2.199359 1.325657 12.372004 3.599409 22 C 2.316087 6.509703 8.000387 7.766842 4.829317 23 C 7.396092 5.378345 5.447877 14.492777 4.334035 24 C 2.457278 6.759199 8.675906 5.393130 5.564973 25 C 6.437030 1.323342 1.354308 11.820218 4.133613 26 C 3.744686 7.946588 9.761128 4.831696 6.854947 27 C 2.840049 6.565796 8.656674 4.831596 5.628058 28 C 4.881204 8.812370 10.696274 3.510097 7.956491 29 C 4.224406 7.584864 9.694575 3.510252 6.922413 30 C 5.076704 8.654024 10.669358 2.591532 7.989633 31 C 6.470987 9.788763 11.812259 1.163689 9.307543 32 H 3.329378 4.966449 6.075276 10.944265 2.143601 33 H 3.015479 2.727603 4.161597 9.526420 2.163139 34 H 4.097305 3.303892 3.918539 11.172048 2.194580 35 H 2.806468 5.343474 7.192188 9.343410 2.841019 36 H 4.069273 5.535884 6.961309 11.088318 2.769899 37 H 3.265429 6.415965 7.976722 10.162099 3.504861 38 H 3.781409 1.951417 4.074682 9.729018 1.937194 39 H 5.253636 3.585316 4.974949 11.501078 2.712424 40 H 7.602844 6.044394 5.722881 15.085141 4.731480 41 H 7.559776 5.323650 5.849594 13.956458 4.715787 42 H 6.447537 3.228699 2.155808 12.983138 4.004796 43 H 3.360399 7.369354 8.749661 7.733122 5.849633 44 H 7.137701 2.104422 2.153335 11.980518 4.969653 45 H 4.104745 8.354812 10.016436 5.632938 7.144933 46 H 2.465237 5.815297 7.980735 5.649670 4.846867 47 H 5.845793 9.763828 11.576639 3.494910 8.935138 48 H 4.855068 7.720972 9.887377 3.495124 7.249037 11 12 13 14 15 11 C 0.000000 12 C 2.548039 0.000000 13 C 2.528959 2.529674 0.000000 14 C 1.531741 3.911529 3.056033 0.000000 15 C 1.506456 2.930715 3.882705 2.489228 0.000000 16 C 3.167786 3.095782 1.395974 3.802648 4.511795 17 C 3.572735 3.644111 1.397934 3.614995 4.919009 18 C 3.678005 4.496470 5.922077 4.282350 2.222194 19 C 4.447338 4.399318 2.452204 4.816661 5.848150 20 C 4.748547 4.808194 2.443597 4.663249 6.174774 21 C 4.899480 2.533338 3.608816 6.114310 5.458559 22 C 3.916420 4.626324 6.215389 4.754335 2.440584 23 C 5.077548 5.086769 2.798317 5.154560 6.540798 24 C 4.946171 5.624568 7.057762 5.340619 3.587248 25 C 5.653377 3.481973 4.230092 6.592889 6.171857 26 C 6.172062 6.768517 8.356335 6.605617 4.730077 27 C 5.235754 5.873279 7.069669 5.405481 4.131700 28 C 7.366726 7.899493 9.460653 7.686907 5.979421 29 C 6.598405 7.144312 8.340278 6.678259 5.516554 30 C 7.553892 8.067640 9.457757 7.722169 6.312101 31 C 8.928625 9.390217 10.756377 9.029850 7.722212 32 H 1.093360 2.799702 2.646916 2.147698 2.106640 33 H 2.807273 1.092732 3.467019 4.173104 2.609103 34 H 2.760280 1.089506 2.834358 4.225840 3.148706 35 H 2.169237 4.210816 3.525015 1.091029 2.750586 36 H 2.172786 4.235746 2.675332 1.092864 3.444096 37 H 2.164066 4.705970 3.999421 1.092963 2.719726 38 H 3.226680 2.414144 2.740163 3.808428 3.744571 39 H 3.761715 3.881608 2.132074 3.638109 4.939120 40 H 5.159122 5.080763 3.428005 5.592475 6.493457 41 H 5.631233 5.717398 3.428847 5.371463 7.027854 42 H 5.083593 2.873050 3.913281 6.377162 5.643107 43 H 4.950790 5.505356 7.220421 5.793699 3.500856 44 H 6.503824 4.465216 5.030855 7.315775 7.007264 45 H 6.353038 6.944064 8.625246 6.900651 4.856610 46 H 4.590740 5.267115 6.222256 4.661534 3.730278 47 H 8.302944 8.803247 10.445403 8.655499 6.873531 48 H 7.065232 7.572081 8.587057 7.017085 6.149264 16 17 18 19 20 16 C 0.000000 17 C 2.372197 0.000000 18 C 6.672040 6.817556 0.000000 19 C 1.385216 2.783995 8.027950 0.000000 20 C 2.759826 1.391613 8.153846 2.426422 0.000000 21 C 3.720836 4.300338 6.886653 4.477555 4.977461 22 C 6.700587 7.305624 1.373407 8.052983 8.576051 23 C 2.368598 2.386085 8.661662 1.387354 1.386631 24 C 7.944765 7.794825 1.470389 9.291090 9.162749 25 C 4.872854 4.348540 7.303528 5.537912 5.069464 26 C 9.161735 9.156751 2.509272 10.522926 10.521509 27 C 8.140325 7.572406 2.485331 9.435237 8.940872 28 C 10.356946 10.150906 3.778899 11.709644 11.527030 29 C 9.461091 8.740813 3.764272 10.737958 10.097111 30 C 10.495723 9.969211 4.271832 11.811958 11.339178 31 C 11.839875 11.185914 5.699661 13.140984 12.544909 32 H 2.760779 3.871059 4.307785 3.993995 4.842974 33 H 4.135675 4.494787 3.687742 5.467024 5.749646 34 H 2.891693 4.133591 4.836435 4.170748 5.128380 35 H 4.535889 3.815294 4.101142 5.544683 4.956264 36 H 3.321007 2.989871 5.349403 4.096905 3.821157 37 H 4.518554 4.618873 4.297854 5.474582 5.556984 38 H 4.024671 2.913640 4.929055 5.080962 4.232450 39 H 3.353203 1.083997 6.598993 3.867950 2.147451 40 H 2.152904 3.867528 8.687187 1.083592 3.412902 41 H 3.844134 2.165851 8.914028 3.402704 1.084385 42 H 3.646055 4.788760 7.164480 4.330534 5.346109 43 H 7.624358 8.348386 2.220191 8.967503 9.606633 44 H 5.762487 4.902090 8.003513 6.322732 5.528846 45 H 9.287778 9.550462 2.741984 10.652919 10.890924 46 H 7.374932 6.610803 2.675937 8.624403 7.967326 47 H 11.289527 11.181986 4.653163 12.651572 12.557187 48 H 9.796311 8.820220 4.632345 11.017350 10.141554 21 22 23 24 25 21 C 0.000000 22 C 6.937736 0.000000 23 C 5.032636 8.878103 0.000000 24 C 7.892509 2.536561 9.810799 0.000000 25 C 2.096812 7.713547 5.601044 8.008933 0.000000 26 C 8.961518 3.021297 11.117101 1.404139 9.150892 27 C 8.038594 3.776702 9.763337 1.404430 7.801570 28 C 10.004333 4.404090 12.219505 2.425561 9.981481 29 C 9.183508 4.957000 10.995780 2.427425 8.755257 30 C 10.108642 5.212706 12.168885 2.801600 9.804865 31 C 11.338225 6.616428 13.436965 4.229443 10.884987 32 H 4.917757 4.211628 4.865425 5.689957 6.029977 33 H 3.203400 3.875441 6.129511 4.720966 3.871250 34 H 2.645166 4.657478 5.115651 6.105136 4.140984 35 H 6.417677 4.869338 5.692672 4.910086 6.565408 36 H 6.120359 5.778810 4.281895 6.405254 6.589477 37 H 6.990619 4.625363 5.910643 5.364298 7.608613 38 H 3.697585 5.665324 5.131932 5.623294 3.168573 39 H 4.699861 7.277001 3.372471 7.406733 4.307645 40 H 4.976867 8.562971 2.163351 10.014269 6.275333 41 H 5.770049 9.440813 2.146269 9.824942 5.543388 42 H 1.081115 7.012469 5.124680 8.285647 3.156412 43 H 7.681841 1.080971 9.855488 2.945070 8.523288 44 H 3.143012 8.527520 6.192783 8.568341 1.081730 45 H 9.125008 2.723712 11.365296 2.165769 9.539678 46 H 7.410199 4.045490 8.855072 2.149157 7.066045 47 H 10.869123 5.061932 13.211712 3.408276 10.906488 48 H 9.496206 5.899417 11.143229 3.410891 8.841621 26 27 28 29 30 26 C 0.000000 27 C 2.417160 0.000000 28 C 1.384760 2.790656 0.000000 29 C 2.793018 1.385342 2.430947 0.000000 30 C 2.412203 2.410335 1.404091 1.402654 0.000000 31 C 3.716829 3.715908 2.452174 2.451461 1.427844 32 H 6.804273 6.152844 8.074901 7.531839 8.397076 33 H 5.809751 5.023109 6.913064 6.264248 7.112815 34 H 7.142679 6.557035 8.363760 7.868012 8.688342 35 H 6.236861 4.721310 7.184041 5.908873 7.046859 36 H 7.688160 6.394063 8.754087 7.636393 8.735352 37 H 6.505813 5.584453 7.611088 6.835977 7.758758 38 H 6.955660 5.274893 7.813683 6.355935 7.556025 39 H 8.798107 7.005465 9.684718 8.081929 9.369871 40 H 11.188005 10.265872 12.423365 11.595913 12.614621 41 H 11.208522 9.471797 12.140311 10.549091 11.844108 42 H 9.287435 8.591538 10.410193 9.792323 10.643910 43 H 2.912180 4.319582 4.245824 5.317377 5.289703 44 H 9.709949 8.211219 10.429818 9.044300 10.127760 45 H 1.084671 3.406885 2.130224 3.877585 3.388859 46 H 3.395969 1.083759 3.874351 2.145106 3.395908 47 H 2.145802 3.875406 1.084758 3.414030 2.162061 48 H 3.878013 2.147913 3.414226 1.085001 2.160554 31 32 33 34 35 31 C 0.000000 32 H 9.797524 0.000000 33 H 8.429510 3.243848 0.000000 34 H 10.049997 2.578874 1.777980 0.000000 35 H 8.290473 3.058723 4.306014 4.753292 0.000000 36 H 10.016999 2.495608 4.729718 4.505541 1.775828 37 H 9.069949 2.470008 4.877515 4.862003 1.773991 38 H 8.724843 4.036057 2.591207 3.466375 3.520779 39 H 10.518303 4.327011 4.535453 4.594773 3.516901 40 H 13.970239 4.520466 6.142512 4.647901 6.416938 41 H 12.986223 5.821736 6.603732 6.130069 5.514001 42 H 11.919788 4.870718 3.589091 2.545177 6.838158 43 H 6.622181 5.144394 4.713587 5.442282 5.925075 44 H 11.111905 6.966076 4.764957 5.193394 7.168433 45 H 4.580334 6.829786 6.002538 7.158121 6.692278 46 H 4.593573 5.594535 4.535325 6.048201 3.878748 47 H 2.677533 8.948334 7.797689 9.202529 8.198666 48 H 2.676384 8.065340 6.754764 8.390646 6.134083 36 37 38 39 40 36 H 0.000000 37 H 1.771384 0.000000 38 H 4.018130 4.840567 0.000000 39 H 3.164482 4.696962 2.432078 0.000000 40 H 4.898679 6.120006 6.057299 4.951455 0.000000 41 H 4.496990 6.263560 4.782518 2.497706 4.301941 42 H 6.366725 7.149894 4.524823 5.362279 4.608076 43 H 6.812972 5.583950 6.659982 8.339963 9.410994 44 H 7.284498 8.363490 3.693471 4.697159 7.094371 45 H 7.987676 6.704412 7.476785 9.303464 11.229922 46 H 5.577128 4.990190 4.366397 5.987389 9.506913 47 H 9.733964 8.517034 8.843038 10.742429 13.327744 48 H 7.891848 7.259823 6.446581 8.056141 11.932472 41 42 43 44 45 41 H 0.000000 42 H 6.228038 0.000000 43 H 10.490154 7.686949 0.000000 44 H 5.814396 4.174245 9.338560 0.000000 45 H 11.650040 9.329973 2.250066 10.181115 0.000000 46 H 8.451758 8.026870 4.794932 7.450145 4.300257 47 H 13.192200 11.228413 4.692170 11.362518 2.451412 48 H 10.488667 10.193712 6.339469 9.012276 4.962557 46 47 48 46 H 0.000000 47 H 4.959106 0.000000 48 H 2.477095 4.310793 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740669 0.0620532 0.0593273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.4011662910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.004461 0.012495 0.002231 Rot= 1.000000 -0.000542 -0.000006 0.000685 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2991 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2279 79. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20928163 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000485954 -0.000070078 0.000084330 2 9 0.000162989 -0.000416394 0.000138969 3 9 0.000121365 -0.000042530 0.000086300 4 8 0.000053067 0.000623157 0.000538870 5 7 0.000824877 0.001014803 -0.001382871 6 7 0.000429045 0.000243289 0.000328942 7 7 0.001462146 -0.002098275 -0.001054184 8 7 -0.001204079 0.000530218 0.000943139 9 7 -0.000549253 -0.000157998 0.000215520 10 6 -0.000181265 -0.000124123 0.000314060 11 6 -0.000115623 0.000848203 -0.000792488 12 6 0.000400130 0.000045048 -0.000472330 13 6 -0.000185226 0.000448038 -0.000320265 14 6 0.000152536 0.000240394 0.000091202 15 6 0.000555472 0.000290068 -0.000049097 16 6 0.000197861 0.000139998 -0.000111322 17 6 0.000350651 -0.000219362 0.000435266 18 6 -0.000427910 -0.000083208 -0.000841002 19 6 -0.000241740 -0.000023929 -0.000378292 20 6 -0.000171472 -0.000133012 0.000249776 21 6 -0.000040383 0.001821877 -0.001930233 22 6 -0.000175153 -0.000000028 0.000215662 23 6 -0.000087789 0.000087511 -0.000046860 24 6 -0.000024917 0.000122517 -0.000480310 25 6 -0.000270697 -0.002170323 0.002935821 26 6 -0.000386768 0.000188655 -0.000594425 27 6 -0.000382686 -0.000462090 0.001067864 28 6 -0.000334867 0.000184284 -0.000725437 29 6 0.000468774 -0.000142092 0.000740328 30 6 -0.000015706 -0.000053700 0.000225014 31 6 0.001133559 0.000303500 -0.000409235 32 1 -0.000652122 -0.000150462 0.000422214 33 1 0.000289435 -0.000203704 -0.000054599 34 1 -0.000006006 -0.000051931 0.000045026 35 1 0.000076572 0.000135789 0.000007153 36 1 0.000001608 0.000014933 0.000029170 37 1 0.000164696 -0.000061492 -0.000021375 38 1 -0.000487480 -0.000707914 0.000353745 39 1 0.000164935 0.000022803 0.000052602 40 1 0.000052001 0.000036173 -0.000111980 41 1 0.000025584 -0.000007028 0.000180792 42 1 -0.000262298 0.000208176 -0.000106902 43 1 -0.000202464 0.000039350 -0.000122234 44 1 -0.000062017 -0.000121163 0.000292281 45 1 -0.000044077 -0.000059084 0.000067350 46 1 -0.000379069 -0.000092984 0.000054674 47 1 0.000116504 0.000091159 -0.000252592 48 1 0.000173219 -0.000027037 0.000141961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935821 RMS 0.000579650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505823 RMS 0.000498317 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-04 DEPred=-4.40D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 2.44D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00289 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01396 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01755 0.01785 Eigenvalues --- 0.01968 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02292 0.02359 0.02457 Eigenvalues --- 0.02505 0.02529 0.02563 0.03728 0.04720 Eigenvalues --- 0.04830 0.05142 0.05473 0.05578 0.05669 Eigenvalues --- 0.05842 0.06427 0.06875 0.09284 0.12703 Eigenvalues --- 0.13896 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16149 0.16898 Eigenvalues --- 0.17033 0.18234 0.18718 0.21759 0.22185 Eigenvalues --- 0.22500 0.23020 0.23334 0.23627 0.23856 Eigenvalues --- 0.24026 0.24444 0.24640 0.24856 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25988 0.27116 0.27751 0.28985 0.29309 Eigenvalues --- 0.29381 0.30911 0.32213 0.33074 0.34417 Eigenvalues --- 0.34440 0.34454 0.34573 0.34729 0.34832 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35526 0.35606 0.35750 0.35826 0.35892 Eigenvalues --- 0.35999 0.39023 0.41004 0.41553 0.42290 Eigenvalues --- 0.42754 0.42922 0.44369 0.45320 0.45637 Eigenvalues --- 0.46592 0.46703 0.47247 0.47340 0.47583 Eigenvalues --- 0.47637 0.47998 0.48231 0.49384 0.51807 Eigenvalues --- 0.52344 0.53010 0.55317 0.56379 0.59431 Eigenvalues --- 0.61374 0.64635 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.34192991D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33774 0.24714 0.41511 Iteration 1 RMS(Cart)= 0.04495191 RMS(Int)= 0.00018879 Iteration 2 RMS(Cart)= 0.00057036 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30820 -0.00022 0.00257 -0.00307 -0.00050 3.30770 R2 3.23470 0.00008 0.00278 -0.00274 0.00005 3.23475 R3 2.55480 0.00024 0.00285 -0.00277 0.00008 2.55488 R4 2.53450 -0.00013 -0.00338 0.00344 0.00006 2.53456 R5 2.65822 -0.00095 -0.00420 0.00324 -0.00096 2.65726 R6 1.84696 -0.00062 -0.00064 0.00030 -0.00035 1.84662 R7 2.55591 -0.00204 -0.00193 0.00014 -0.00180 2.55412 R8 2.73966 -0.00083 -0.00218 0.00162 -0.00056 2.73909 R9 2.53518 0.00088 0.00277 -0.00201 0.00076 2.53593 R10 2.45553 -0.00047 -0.00315 0.00292 -0.00023 2.45530 R11 2.60505 -0.00111 -0.00214 0.00099 -0.00114 2.60391 R12 2.50075 0.00048 0.00092 -0.00047 0.00046 2.50121 R13 2.50513 -0.00204 -0.00451 0.00292 -0.00159 2.50354 R14 2.55927 -0.00047 -0.00180 0.00122 -0.00058 2.55869 R15 2.19905 -0.00061 -0.00096 0.00075 -0.00021 2.19884 R16 2.95592 -0.00170 -0.00109 -0.00219 -0.00329 2.95263 R17 2.92607 -0.00122 -0.00145 -0.00050 -0.00194 2.92412 R18 2.90230 -0.00039 -0.00094 0.00052 -0.00042 2.90188 R19 2.89457 -0.00028 -0.00075 0.00031 -0.00044 2.89413 R20 2.84679 -0.00056 -0.00147 0.00054 -0.00093 2.84586 R21 2.06615 0.00074 0.00190 -0.00111 0.00079 2.06694 R22 2.06497 0.00022 0.00046 -0.00013 0.00033 2.06530 R23 2.05887 0.00006 0.00058 -0.00037 0.00021 2.05908 R24 2.63801 -0.00011 -0.00109 0.00112 0.00004 2.63805 R25 2.64171 -0.00073 -0.00105 0.00031 -0.00074 2.64097 R26 2.06175 0.00009 -0.00030 0.00048 0.00018 2.06193 R27 2.06521 -0.00002 0.00023 -0.00028 -0.00005 2.06517 R28 2.06540 0.00011 0.00026 -0.00010 0.00016 2.06556 R29 2.61768 0.00021 -0.00029 0.00055 0.00026 2.61794 R30 2.62977 0.00010 -0.00054 0.00067 0.00013 2.62989 R31 2.04846 0.00008 0.00031 -0.00025 0.00006 2.04852 R32 2.59536 0.00040 0.00001 0.00044 0.00045 2.59582 R33 2.77863 -0.00026 -0.00019 -0.00020 -0.00039 2.77824 R34 2.62172 -0.00034 0.00021 -0.00063 -0.00041 2.62130 R35 2.04769 -0.00012 -0.00027 0.00010 -0.00017 2.04752 R36 2.62035 -0.00026 0.00001 -0.00034 -0.00033 2.62002 R37 2.04919 -0.00018 -0.00025 -0.00001 -0.00026 2.04893 R38 2.04301 -0.00007 0.00026 -0.00039 -0.00013 2.04288 R39 2.04274 -0.00022 -0.00047 0.00016 -0.00031 2.04242 R40 2.65344 -0.00042 -0.00185 0.00145 -0.00041 2.65303 R41 2.65399 -0.00127 -0.00202 0.00058 -0.00144 2.65255 R42 2.04417 -0.00029 -0.00046 0.00002 -0.00043 2.04374 R43 2.61682 0.00037 0.00025 0.00017 0.00041 2.61723 R44 2.04973 0.00009 0.00081 -0.00073 0.00008 2.04982 R45 2.61792 0.00057 0.00053 0.00008 0.00062 2.61853 R46 2.04801 0.00029 0.00074 -0.00034 0.00040 2.04841 R47 2.65335 -0.00086 -0.00169 0.00074 -0.00094 2.65240 R48 2.04990 -0.00004 0.00018 -0.00026 -0.00008 2.04982 R49 2.65063 -0.00046 -0.00122 0.00074 -0.00048 2.65015 R50 2.05036 -0.00014 0.00007 -0.00029 -0.00022 2.05013 R51 2.69823 0.00063 0.00191 -0.00118 0.00073 2.69896 A1 1.56441 -0.00056 -0.00232 0.00143 -0.00090 1.56352 A2 1.87314 -0.00113 0.00034 -0.00320 -0.00287 1.87028 A3 2.09824 -0.00145 -0.00184 -0.00003 -0.00187 2.09637 A4 1.91017 0.00070 -0.00067 0.00166 0.00098 1.91115 A5 2.27426 0.00075 0.00241 -0.00166 0.00075 2.27501 A6 1.95696 -0.00011 0.00160 -0.00218 -0.00059 1.95637 A7 1.79758 -0.00213 -0.00323 -0.00102 -0.00426 1.79331 A8 1.79694 -0.00203 -0.00342 -0.00149 -0.00492 1.79202 A9 1.87567 0.00045 -0.00002 -0.00133 -0.00136 1.87431 A10 1.90817 -0.00080 -0.00228 -0.00086 -0.00314 1.90503 A11 1.92985 -0.00005 0.00079 0.00020 0.00099 1.93083 A12 1.91798 -0.00020 0.00072 -0.00133 -0.00062 1.91736 A13 1.90811 -0.00022 -0.00228 0.00446 0.00219 1.91029 A14 1.92349 0.00081 0.00300 -0.00115 0.00184 1.92533 A15 1.94385 0.00039 -0.00295 0.00321 0.00028 1.94413 A16 1.97540 -0.00064 -0.00333 0.00011 -0.00320 1.97220 A17 1.85310 -0.00003 0.00086 -0.00012 0.00073 1.85384 A18 1.92037 0.00003 -0.00112 0.00029 -0.00081 1.91956 A19 1.89624 0.00005 0.00510 -0.00281 0.00229 1.89853 A20 1.87066 0.00022 0.00208 -0.00105 0.00103 1.87170 A21 1.94890 -0.00172 -0.00133 -0.00154 -0.00286 1.94604 A22 1.89088 0.00041 0.00093 -0.00082 0.00012 1.89100 A23 1.87592 0.00084 0.00260 -0.00056 0.00204 1.87796 A24 1.89798 0.00009 -0.00448 0.00326 -0.00122 1.89676 A25 1.94446 0.00060 0.00031 0.00123 0.00154 1.94600 A26 1.90460 -0.00020 0.00212 -0.00171 0.00042 1.90502 A27 2.14863 0.00018 0.00166 -0.00144 0.00023 2.14886 A28 2.10614 -0.00030 -0.00187 0.00153 -0.00033 2.10581 A29 2.02841 0.00012 0.00018 -0.00009 0.00010 2.02851 A30 1.92811 -0.00021 -0.00563 0.00512 -0.00051 1.92760 A31 1.93112 0.00000 0.00019 -0.00005 0.00015 1.93127 A32 1.91897 0.00007 0.00145 -0.00122 0.00024 1.91921 A33 1.89908 0.00009 0.00137 -0.00131 0.00007 1.89915 A34 1.89607 0.00001 0.00110 -0.00139 -0.00029 1.89578 A35 1.88965 0.00003 0.00166 -0.00130 0.00036 1.89001 A36 1.98025 0.00059 0.00074 0.00039 0.00114 1.98139 A37 2.10866 -0.00025 0.00120 -0.00174 -0.00053 2.10813 A38 2.19367 -0.00034 -0.00173 0.00121 -0.00051 2.19316 A39 2.08310 0.00005 -0.00012 0.00030 0.00018 2.08329 A40 2.04113 0.00008 0.00012 -0.00010 0.00002 2.04116 A41 2.15894 -0.00013 -0.00000 -0.00020 -0.00020 2.15874 A42 2.13494 -0.00004 -0.00053 0.00047 -0.00007 2.13487 A43 2.05711 -0.00014 -0.00399 0.00392 -0.00007 2.05704 A44 2.09111 0.00018 0.00452 -0.00439 0.00013 2.09124 A45 2.00055 -0.00001 -0.00086 0.00085 -0.00001 2.00054 A46 2.07988 -0.00075 -0.00351 0.00206 -0.00145 2.07843 A47 2.20275 0.00076 0.00436 -0.00291 0.00145 2.20420 A48 2.04839 0.00005 0.00089 -0.00076 0.00013 2.04853 A49 2.11024 0.00001 0.00069 -0.00068 0.00001 2.11025 A50 2.12456 -0.00006 -0.00158 0.00144 -0.00015 2.12441 A51 2.06603 0.00013 0.00155 -0.00133 0.00022 2.06625 A52 2.12115 -0.00004 0.00105 -0.00116 -0.00011 2.12104 A53 2.09601 -0.00009 -0.00260 0.00249 -0.00011 2.09589 A54 1.92389 0.00096 0.00276 -0.00032 0.00244 1.92633 A55 2.14429 -0.00014 -0.00029 0.00010 -0.00019 2.14411 A56 2.21495 -0.00082 -0.00245 0.00019 -0.00227 2.21269 A57 1.92257 0.00009 0.00084 -0.00049 0.00035 1.92292 A58 2.10655 -0.00012 0.00085 -0.00132 -0.00048 2.10608 A59 2.25404 0.00002 -0.00168 0.00181 0.00013 2.25417 A60 2.06923 -0.00002 0.00063 -0.00069 -0.00007 2.06916 A61 2.08430 0.00015 0.00148 -0.00122 0.00026 2.08455 A62 2.12966 -0.00013 -0.00210 0.00191 -0.00019 2.12947 A63 2.12207 0.00085 0.00349 -0.00177 0.00172 2.12379 A64 2.08807 -0.00062 -0.00331 0.00213 -0.00118 2.08690 A65 2.07304 -0.00023 -0.00019 -0.00036 -0.00054 2.07250 A66 1.99616 0.00251 0.00457 0.00118 0.00575 2.00191 A67 2.12521 -0.00113 -0.00145 -0.00103 -0.00248 2.12273 A68 2.16179 -0.00138 -0.00313 -0.00013 -0.00326 2.15854 A69 2.10924 0.00018 0.00030 0.00007 0.00037 2.10961 A70 2.10177 -0.00014 -0.00134 0.00105 -0.00029 2.10148 A71 2.07215 -0.00004 0.00102 -0.00111 -0.00008 2.07207 A72 2.11085 -0.00004 -0.00148 0.00142 -0.00006 2.11079 A73 2.07548 -0.00026 -0.00338 0.00268 -0.00070 2.07478 A74 2.09686 0.00030 0.00486 -0.00410 0.00076 2.09761 A75 2.09005 0.00026 0.00163 -0.00111 0.00052 2.09057 A76 2.09750 0.00016 0.00230 -0.00173 0.00057 2.09808 A77 2.09562 -0.00042 -0.00393 0.00284 -0.00109 2.09453 A78 2.08845 0.00049 0.00321 -0.00223 0.00099 2.08943 A79 2.09979 -0.00006 0.00056 -0.00054 0.00002 2.09981 A80 2.09494 -0.00043 -0.00377 0.00277 -0.00100 2.09394 A81 2.09473 -0.00065 -0.00348 0.00221 -0.00127 2.09346 A82 2.09385 0.00026 0.00091 -0.00036 0.00054 2.09440 A83 2.09460 0.00040 0.00257 -0.00184 0.00073 2.09533 A84 3.14086 0.00007 0.00029 0.00094 0.00122 3.14208 A85 3.14133 -0.00000 -0.00023 0.00039 0.00016 3.14149 D1 0.00693 0.00001 -0.00051 0.00070 0.00019 0.00712 D2 3.11313 0.00009 0.00677 -0.00323 0.00353 3.11666 D3 -0.00346 -0.00005 -0.00038 -0.00121 -0.00159 -0.00505 D4 3.13186 -0.00003 -0.00012 -0.00086 -0.00098 3.13088 D5 -2.79399 -0.00006 0.00756 -0.00700 0.00057 -2.79342 D6 -0.71294 -0.00048 0.00714 -0.00983 -0.00269 -0.71563 D7 1.40782 -0.00003 0.00989 -0.01171 -0.00182 1.40599 D8 3.10686 0.00011 -0.00049 0.00223 0.00174 3.10860 D9 -0.00345 0.00022 0.00229 0.00320 0.00549 0.00203 D10 -1.00119 0.00048 -0.00009 0.00919 0.00910 -0.99209 D11 1.08856 -0.00019 -0.00582 0.01176 0.00594 1.09451 D12 -3.13874 0.00024 -0.00139 0.00901 0.00761 -3.13113 D13 2.10172 0.00032 -0.00362 0.00808 0.00446 2.10618 D14 -2.09170 -0.00035 -0.00935 0.01064 0.00130 -2.09041 D15 -0.03582 0.00009 -0.00492 0.00789 0.00296 -0.03286 D16 -0.00216 -0.00019 -0.00197 -0.00308 -0.00506 -0.00722 D17 -3.13438 -0.00017 -0.00445 0.00081 -0.00364 -3.13802 D18 -3.10832 -0.00001 0.00129 -0.00204 -0.00075 -3.10906 D19 0.04265 0.00001 -0.00118 0.00185 0.00067 0.04332 D20 -0.00832 0.00004 0.00125 0.00003 0.00128 -0.00704 D21 -3.11249 -0.00006 -0.00650 0.00426 -0.00225 -3.11474 D22 0.00567 -0.00008 -0.00159 -0.00101 -0.00260 0.00307 D23 -3.13302 -0.00002 0.00003 -0.00045 -0.00042 -3.13343 D24 0.00809 -0.00018 -0.00193 -0.00236 -0.00429 0.00380 D25 -3.13933 -0.00009 -0.00198 0.00005 -0.00193 -3.14126 D26 0.00663 0.00006 0.00071 0.00151 0.00221 0.00884 D27 3.13837 0.00005 0.00332 -0.00258 0.00074 3.13911 D28 -0.00938 0.00007 0.00081 0.00060 0.00141 -0.00797 D29 3.13818 -0.00002 0.00085 -0.00186 -0.00101 3.13717 D30 -0.95257 0.00000 0.02770 0.00317 0.03088 -0.92170 D31 1.22193 -0.00014 0.02140 0.00618 0.02757 1.24950 D32 -3.01382 -0.00025 0.02265 0.00489 0.02754 -2.98628 D33 -3.02733 0.00081 0.03005 0.00573 0.03579 -2.99155 D34 -0.85283 0.00066 0.02375 0.00874 0.03248 -0.82035 D35 1.19461 0.00056 0.02500 0.00745 0.03245 1.22706 D36 1.14267 0.00008 0.02735 0.00516 0.03251 1.17518 D37 -2.96602 -0.00007 0.02104 0.00817 0.02920 -2.93681 D38 -0.91858 -0.00018 0.02230 0.00688 0.02917 -0.88941 D39 1.17235 -0.00051 -0.01657 -0.00880 -0.02538 1.14697 D40 -0.91322 -0.00002 -0.01403 -0.00896 -0.02299 -0.93621 D41 -3.01305 -0.00021 -0.01395 -0.00973 -0.02368 -3.03673 D42 -3.05616 -0.00056 -0.01753 -0.01171 -0.02924 -3.08540 D43 1.14146 -0.00007 -0.01499 -0.01186 -0.02685 1.11460 D44 -0.95837 -0.00025 -0.01491 -0.01263 -0.02754 -0.98591 D45 -0.95224 -0.00045 -0.01799 -0.00775 -0.02575 -0.97799 D46 -3.03781 0.00004 -0.01545 -0.00791 -0.02336 -3.06117 D47 1.14554 -0.00014 -0.01537 -0.00867 -0.02404 1.12150 D48 -3.08138 -0.00001 -0.01703 0.01263 -0.00440 -3.08578 D49 0.05900 0.00017 -0.00931 0.00767 -0.00164 0.05736 D50 1.14014 -0.00039 -0.01608 0.01140 -0.00467 1.13547 D51 -2.00266 -0.00021 -0.00835 0.00644 -0.00191 -2.00458 D52 -0.96969 -0.00051 -0.01739 0.01092 -0.00647 -0.97617 D53 2.17068 -0.00033 -0.00966 0.00596 -0.00371 2.16697 D54 1.13295 -0.00027 -0.00462 -0.00203 -0.00666 1.12629 D55 -0.97122 -0.00024 -0.00278 -0.00372 -0.00651 -0.97772 D56 -3.05770 -0.00033 -0.00589 -0.00130 -0.00719 -3.06489 D57 -1.07216 0.00026 0.00268 -0.00477 -0.00209 -1.07425 D58 3.10686 0.00029 0.00452 -0.00646 -0.00194 3.10492 D59 1.02038 0.00019 0.00141 -0.00404 -0.00263 1.01776 D60 -3.11515 -0.00005 -0.00218 -0.00204 -0.00422 -3.11936 D61 1.06387 -0.00002 -0.00034 -0.00373 -0.00406 1.05981 D62 -1.02261 -0.00011 -0.00345 -0.00130 -0.00475 -1.02736 D63 1.94207 -0.00021 -0.00037 -0.00393 -0.00430 1.93778 D64 -1.23949 -0.00009 0.00790 -0.00840 -0.00050 -1.23998 D65 -2.15391 -0.00016 -0.00757 0.00062 -0.00694 -2.16086 D66 0.94771 -0.00004 0.00070 -0.00384 -0.00315 0.94457 D67 -0.09504 0.00005 -0.00087 -0.00318 -0.00405 -0.09910 D68 3.00658 0.00017 0.00740 -0.00765 -0.00025 3.00633 D69 0.00018 -0.00016 0.00080 -0.00103 -0.00023 -0.00005 D70 3.13894 0.00008 0.00450 -0.00306 0.00143 3.14037 D71 -3.14024 -0.00033 -0.00662 0.00373 -0.00288 3.14006 D72 -0.00149 -0.00009 -0.00291 0.00169 -0.00122 -0.00271 D73 -3.14007 -0.00005 -0.00417 0.00326 -0.00092 -3.14098 D74 0.00950 -0.00009 -0.00458 0.00425 -0.00034 0.00915 D75 0.00039 0.00011 0.00303 -0.00137 0.00166 0.00205 D76 -3.13323 0.00008 0.00262 -0.00039 0.00224 -3.13100 D77 3.14020 0.00023 0.00438 -0.00276 0.00161 -3.14137 D78 -0.00014 0.00018 0.00337 -0.00219 0.00119 0.00104 D79 0.00138 -0.00000 0.00076 -0.00077 -0.00001 0.00137 D80 -3.13896 -0.00005 -0.00025 -0.00020 -0.00044 -3.13940 D81 0.00073 -0.00006 -0.00104 0.00017 -0.00087 -0.00014 D82 -3.13982 -0.00004 -0.00149 0.00120 -0.00029 -3.14010 D83 3.13420 -0.00002 -0.00066 -0.00079 -0.00146 3.13275 D84 -0.00635 -0.00000 -0.00111 0.00024 -0.00087 -0.00722 D85 -0.00035 0.00009 0.00118 0.00151 0.00269 0.00234 D86 -3.13499 0.00007 0.00088 0.00113 0.00201 -3.13298 D87 3.13810 0.00002 -0.00061 0.00091 0.00031 3.13841 D88 0.00346 -0.00000 -0.00091 0.00054 -0.00037 0.00310 D89 -3.03032 -0.00006 0.00188 -0.00467 -0.00278 -3.03311 D90 0.11170 -0.00007 0.00228 -0.00534 -0.00305 0.10865 D91 0.11454 0.00001 0.00374 -0.00405 -0.00031 0.11423 D92 -3.02662 -0.00000 0.00414 -0.00472 -0.00058 -3.02720 D93 -3.14086 -0.00003 -0.00052 -0.00014 -0.00066 -3.14153 D94 -0.00015 0.00006 0.00145 -0.00056 0.00090 0.00075 D95 -0.00053 0.00002 0.00049 -0.00072 -0.00023 -0.00076 D96 3.14018 0.00011 0.00246 -0.00114 0.00133 3.14151 D97 3.13984 0.00006 0.00067 0.00042 0.00110 3.14094 D98 -0.00086 -0.00004 -0.00131 0.00084 -0.00047 -0.00133 D99 -0.00278 0.00004 0.00112 -0.00059 0.00052 -0.00225 D100 3.13970 -0.00005 -0.00087 -0.00018 -0.00105 3.13866 D101 -3.13610 -0.00001 0.00079 -0.00098 -0.00019 -3.13629 D102 0.01286 0.00001 0.00207 -0.00198 0.00009 0.01295 D103 0.00506 0.00000 0.00039 -0.00031 0.00007 0.00514 D104 -3.12916 0.00002 0.00167 -0.00131 0.00036 -3.12880 D105 3.13752 -0.00000 -0.00109 0.00116 0.00006 3.13758 D106 -0.00196 -0.00000 -0.00127 0.00125 -0.00002 -0.00198 D107 -0.00365 -0.00001 -0.00071 0.00051 -0.00020 -0.00385 D108 3.14006 -0.00001 -0.00088 0.00060 -0.00029 3.13978 D109 -0.00303 0.00000 0.00022 -0.00013 0.00009 -0.00294 D110 -3.14083 0.00001 0.00054 -0.00031 0.00023 -3.14060 D111 3.13132 -0.00001 -0.00106 0.00086 -0.00020 3.13112 D112 -0.00649 -0.00000 -0.00073 0.00069 -0.00005 -0.00653 D113 0.00023 0.00001 0.00042 -0.00025 0.00017 0.00040 D114 -3.13949 -0.00001 0.00001 -0.00016 -0.00015 -3.13964 D115 3.13968 0.00001 0.00059 -0.00033 0.00025 3.13993 D116 -0.00005 -0.00000 0.00018 -0.00025 -0.00007 -0.00011 D117 -0.00049 -0.00001 -0.00051 0.00039 -0.00012 -0.00061 D118 -3.14097 0.00001 -0.00007 0.00036 0.00029 -3.14068 D119 3.13732 -0.00001 -0.00082 0.00055 -0.00027 3.13706 D120 -0.00316 0.00000 -0.00038 0.00053 0.00014 -0.00301 D121 0.00188 -0.00000 0.00019 -0.00020 -0.00001 0.00187 D122 -3.14083 -0.00002 -0.00025 -0.00017 -0.00042 -3.14125 D123 -3.14158 0.00001 0.00060 -0.00029 0.00031 -3.14127 D124 -0.00110 -0.00000 0.00016 -0.00026 -0.00010 -0.00120 Item Value Threshold Converged? Maximum Force 0.002506 0.000002 NO RMS Force 0.000498 0.000001 NO Maximum Displacement 0.207909 0.000006 NO RMS Displacement 0.044990 0.000004 NO Predicted change in Energy=-1.179711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754532 -1.716884 2.569130 2 9 0 -3.576842 -1.103941 1.750521 3 9 0 -7.019901 -1.115441 -1.417229 4 8 0 -0.879176 0.271617 -1.266044 5 7 0 -2.115804 2.042468 0.707703 6 7 0 1.547321 -1.018028 0.234491 7 7 0 -1.788021 2.736919 -0.404530 8 7 0 -3.467027 3.765176 0.693937 9 7 0 8.649464 0.972867 -1.655867 10 6 0 -1.563575 -0.219323 -0.140050 11 6 0 -0.888455 -1.568921 0.265042 12 6 0 -1.435207 0.800556 1.016563 13 6 0 -3.042551 -0.466507 -0.471147 14 6 0 -0.806432 -2.531312 -0.923482 15 6 0 0.476873 -1.384603 0.873179 16 6 0 -3.975280 -0.892978 0.475921 17 6 0 -3.524744 -0.270696 -1.768169 18 6 0 2.651314 -0.970759 1.057686 19 6 0 -5.312089 -1.118174 0.190562 20 6 0 -4.857819 -0.483494 -2.106403 21 6 0 -3.118983 2.665308 1.345319 22 6 0 2.406394 -1.317631 2.364056 23 6 0 -5.730355 -0.904665 -1.114662 24 6 0 3.946342 -0.562916 0.493774 25 6 0 -2.628341 3.758915 -0.369022 26 6 0 5.129283 -0.618385 1.247816 27 6 0 4.011406 -0.104841 -0.831451 28 6 0 6.339370 -0.224051 0.701596 29 6 0 5.216102 0.291120 -1.390021 30 6 0 6.389462 0.234524 -0.624024 31 6 0 7.635002 0.641276 -1.192373 32 1 0 -1.528438 -2.012081 1.033407 33 1 0 -0.376068 1.018833 1.174761 34 1 0 -1.862000 0.411998 1.940761 35 1 0 -0.154796 -2.124989 -1.698610 36 1 0 -1.797861 -2.702036 -1.350356 37 1 0 -0.403033 -3.493451 -0.597430 38 1 0 -1.069366 1.228330 -1.324540 39 1 0 -2.820737 0.050827 -2.527191 40 1 0 -5.998082 -1.447284 0.961971 41 1 0 -5.217873 -0.328863 -3.117365 42 1 0 -3.548402 2.294875 2.265665 43 1 0 3.090371 -1.354441 3.200093 44 1 0 -2.627295 4.520851 -1.136548 45 1 0 5.111952 -0.979182 2.270622 46 1 0 3.099607 -0.062760 -1.416127 47 1 0 7.247002 -0.272222 1.293624 48 1 0 5.254352 0.645210 -2.414779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450463 0.000000 3 F 8.757545 4.678613 0.000000 4 O 4.618626 4.274251 6.297244 0.000000 5 N 5.082959 3.622429 6.207889 2.925891 0.000000 6 N 2.562704 5.344415 8.725535 3.130923 4.796775 7 N 5.928203 4.753560 6.575622 2.765125 1.351580 8 N 7.168744 4.983646 6.395338 4.769009 2.189455 9 N 9.349616 12.860761 15.809712 9.562359 11.073460 10 C 3.867294 2.900009 5.675007 1.406160 2.477769 11 C 2.833747 3.106489 6.374191 2.394137 3.839852 12 C 3.680072 2.958446 6.386172 2.408162 1.449466 13 C 5.022406 2.372255 4.139505 2.420099 2.922928 14 C 3.911296 4.106440 6.391844 2.824721 5.029382 15 C 1.750358 4.157055 7.843471 3.026254 4.300486 16 C 5.237506 1.351984 3.592106 3.738526 3.482558 17 C 6.262254 3.616378 3.612877 2.746864 3.669576 18 C 2.537508 6.267989 9.983914 4.405404 5.650437 19 C 6.543694 2.333400 2.345553 4.868668 4.524746 20 C 7.408127 4.111170 2.355614 4.135939 4.671009 21 C 5.975403 3.818515 6.094496 4.191146 1.341958 22 C 1.711755 6.018405 10.158446 5.147650 5.872311 23 C 7.502252 3.589791 1.341231 4.994046 5.007154 24 C 3.978240 7.646595 11.145210 5.203752 6.601773 25 C 7.075376 5.388830 6.644087 4.003183 2.090029 26 C 4.700108 8.734134 12.447979 6.573673 7.737128 27 C 4.976933 8.077518 11.092979 4.924265 6.672529 28 C 6.075084 10.010281 13.555594 7.498314 8.753692 29 C 6.293851 9.440607 12.316612 6.096570 7.824610 30 C 6.764367 10.332336 13.500466 7.297031 8.796687 31 C 8.188449 11.722281 14.761531 8.522518 10.032540 32 H 2.767226 2.352643 6.079946 3.305192 4.109799 33 H 3.272105 3.883636 7.444062 2.601726 2.071872 34 H 3.431214 2.296725 6.341381 3.356971 2.059922 35 H 4.382582 4.964820 6.944641 2.540780 5.196498 36 H 4.779916 3.915880 5.458156 3.113471 5.181411 37 H 3.810938 4.614726 7.078838 3.853504 5.939979 38 H 5.211676 4.602491 6.396149 0.977187 2.426493 39 H 6.471463 4.494886 4.497241 2.325703 3.863690 40 H 6.946470 2.569455 2.610522 5.841393 5.226386 41 H 8.362562 5.195193 2.599322 4.755234 5.466003 42 H 5.890802 3.437751 6.102890 4.867371 2.131499 43 H 2.446554 6.827573 11.117301 6.192556 6.697407 44 H 8.004883 6.393363 7.151333 4.596594 3.131337 45 H 4.429494 8.705240 12.680720 7.068672 7.988338 46 H 4.910985 7.462351 10.174113 3.995629 6.011918 47 H 6.772454 10.865363 14.546623 8.537121 9.662465 48 H 7.118091 9.919639 12.439947 6.251346 8.125357 6 7 8 9 10 6 N 0.000000 7 N 5.062853 0.000000 8 N 6.945056 2.254552 0.000000 9 N 7.614300 10.659213 12.654167 0.000000 10 C 3.233555 2.976524 4.493873 10.393516 0.000000 11 C 2.497483 4.449472 5.940166 10.055968 1.562466 12 C 3.579715 2.427650 3.608510 10.434183 1.547380 13 C 4.676432 3.440963 4.409619 11.839703 1.535609 14 C 3.028380 5.383965 7.024284 10.110867 2.555841 15 C 1.299291 4.873319 6.488968 8.873837 2.558894 16 C 5.529289 4.328446 4.690868 12.938704 2.578672 17 C 5.504089 3.731148 4.727955 12.238072 2.549431 18 C 1.377928 5.965957 7.745676 6.864317 4.445730 19 C 6.860281 5.256894 5.244496 14.237511 3.868927 20 C 6.840418 4.763517 5.275168 13.593037 3.845566 21 C 6.047751 2.199673 1.324818 12.262456 3.598153 22 C 2.315775 6.457364 7.944891 7.770591 4.820526 23 C 7.402542 5.413633 5.495552 14.511969 4.333777 24 C 2.455536 6.676734 8.586646 5.394344 5.556885 25 C 6.373348 1.323584 1.354000 11.687896 4.124625 26 C 3.743928 7.863676 9.665347 4.832715 6.846880 27 C 2.835817 6.472342 8.557500 4.832463 5.618857 28 C 4.879788 8.720398 10.586757 3.510951 7.947637 29 C 4.220529 7.484041 9.581685 3.510474 6.912814 30 C 5.074669 8.554611 10.552388 2.591807 7.980664 31 C 6.469088 9.685338 11.686401 1.163577 9.298485 32 H 3.329669 4.968707 6.103283 10.942202 2.142945 33 H 2.955052 2.727561 4.162646 9.459111 2.161465 34 H 4.071830 3.303199 3.921031 11.123902 2.194857 35 H 2.803470 5.289633 7.168626 9.333463 2.836429 36 H 4.066677 5.520590 6.984990 11.079027 2.771930 37 H 3.259400 6.385367 7.983943 10.149679 3.503707 38 H 3.784674 1.907544 4.032197 9.727831 1.934673 39 H 5.277240 3.575930 4.958804 11.540142 2.711435 40 H 7.592535 6.090936 5.800674 15.075173 4.731511 41 H 7.581407 5.340634 5.861112 14.004767 4.714902 42 H 6.408383 3.228666 2.153772 12.880763 4.006019 43 H 3.359906 7.316505 8.688542 7.739523 5.839885 44 H 7.070102 2.103008 2.151017 11.833139 4.959210 45 H 4.105354 8.281031 9.929439 5.633987 7.138023 46 H 2.458997 5.722800 7.888355 5.650745 4.837163 47 H 5.845028 9.673174 11.465192 3.495231 8.926616 48 H 4.850471 7.616519 9.770402 3.494294 7.239194 11 12 13 14 15 11 C 0.000000 12 C 2.545220 0.000000 13 C 2.529311 2.530274 0.000000 14 C 1.531507 3.906466 3.077052 0.000000 15 C 1.505963 2.907152 3.877687 2.487932 0.000000 16 C 3.166994 3.100374 1.395993 3.831979 4.496796 17 C 3.573423 3.642593 1.397541 3.634983 4.922444 18 C 3.676418 4.454089 5.917068 4.279762 2.221149 19 C 4.447162 4.403864 2.452209 4.851700 5.835155 20 C 4.749500 4.807908 2.443266 4.691119 6.176476 21 C 4.906215 2.533866 3.621278 6.123741 5.436440 22 C 3.914720 4.589156 6.201111 4.754280 2.439313 23 C 5.078269 5.089027 2.798283 5.189176 6.535407 24 C 4.943645 5.576149 7.055848 5.335921 3.585572 25 C 5.640485 3.477830 4.246904 6.572194 6.135243 26 C 6.171105 6.720074 8.352051 6.603524 4.729943 27 C 5.230150 5.822413 7.072406 5.395164 4.127527 28 C 7.364830 7.848126 9.458042 7.682892 5.978728 29 C 6.592769 7.091621 8.344080 6.667435 5.512750 30 C 7.550558 8.014821 9.459264 7.714947 6.310459 31 C 8.925153 9.336673 10.759065 9.021942 7.720719 32 H 1.093779 2.814232 2.635340 2.149489 2.107291 33 H 2.790448 1.092908 3.467763 4.146247 2.568067 34 H 2.771257 1.089620 2.825380 4.240423 3.136533 35 H 2.168732 4.191710 3.549134 1.091124 2.749777 36 H 2.172666 4.242874 2.705522 1.092840 3.442986 37 H 2.164095 4.702006 4.018132 1.093047 2.717382 38 H 3.222440 2.407820 2.737556 3.790104 3.748100 39 H 3.762162 3.878141 2.131702 3.646470 4.949465 40 H 5.158371 5.086806 3.427961 5.628790 6.475868 41 H 5.632253 5.716074 3.428329 5.396731 7.033432 42 H 5.099679 2.873819 3.920619 6.401651 5.628536 43 H 4.948897 5.467419 7.202719 5.794305 3.499401 44 H 6.486397 4.460668 5.048657 7.286559 6.967730 45 H 6.354135 6.899668 8.618355 6.902078 4.858103 46 H 4.582520 5.218030 6.227528 4.646890 3.723832 47 H 8.302112 8.752620 10.441602 8.653141 6.873776 48 H 7.058180 7.519870 8.593731 7.003382 6.144519 16 17 18 19 20 16 C 0.000000 17 C 2.371953 0.000000 18 C 6.652537 6.827828 0.000000 19 C 1.385353 2.783783 8.011830 0.000000 20 C 2.759520 1.391680 8.163085 2.425949 0.000000 21 C 3.761713 4.298670 6.826423 4.523042 4.985267 22 C 6.668668 7.304091 1.373648 8.021149 8.570272 23 C 2.368625 2.386150 8.658859 1.387134 1.386454 24 C 7.928515 7.811460 1.470180 9.280021 9.180440 25 C 4.916125 4.358775 7.230496 5.594786 5.097754 26 C 9.141350 9.171108 2.510109 10.506656 10.536184 27 C 8.131269 7.595953 2.483647 9.433923 8.968391 28 C 10.338781 10.168710 3.779700 11.696885 11.546827 29 C 9.453323 8.767042 3.763209 10.739048 10.129023 30 C 10.483749 9.992787 4.272540 11.807609 11.367247 31 C 11.829446 11.211742 5.700751 13.139077 12.576611 32 H 2.747766 3.855708 4.307583 3.978124 4.824910 33 H 4.134939 4.498654 3.624531 5.468066 5.754052 34 H 2.883517 4.121523 4.802275 4.160257 5.114331 35 H 4.565362 3.847050 4.099227 5.583934 4.997922 36 H 3.368848 3.011330 5.347068 4.151246 3.854463 37 H 4.547031 4.637010 4.293299 5.510145 5.584081 38 H 4.023175 2.910801 4.935024 5.079597 4.230133 39 H 3.352971 1.084028 6.621051 3.867761 2.147619 40 H 2.152959 3.867225 8.663042 1.083501 3.412333 41 H 3.843692 2.165732 8.931247 3.402097 1.084248 42 H 3.680735 4.780641 7.110559 4.366411 5.343115 43 H 7.586665 8.343733 2.220336 8.928294 9.596415 44 H 5.807466 4.915616 7.926926 6.384978 5.564110 45 H 9.263161 9.560664 2.743360 10.630456 10.899559 46 H 7.370422 6.636957 2.673046 8.628555 7.998383 47 H 11.269142 11.198441 4.654456 12.635788 12.575035 48 H 9.793276 8.850396 4.630893 11.024835 10.179640 21 22 23 24 25 21 C 0.000000 22 C 6.887047 0.000000 23 C 5.061173 8.858821 0.000000 24 C 7.814434 2.537516 9.815413 0.000000 25 C 2.091811 7.654383 5.650438 7.915118 0.000000 26 C 8.878403 3.024742 11.117329 1.403925 9.052935 27 C 7.953270 3.776001 9.778642 1.403669 7.696018 28 C 9.910763 4.407720 12.224578 2.425820 9.870668 29 C 9.088041 4.957381 11.015019 2.427004 8.637322 30 C 10.009872 5.215615 12.183121 2.802538 9.685407 31 C 11.233200 6.619958 13.454693 4.230767 10.757964 32 H 4.950261 4.211388 4.847337 5.688980 6.039949 33 H 3.203678 3.823032 6.132675 4.652838 3.868339 34 H 2.648011 4.624930 5.102292 6.064740 4.138143 35 H 6.403034 4.869987 5.737338 4.905706 6.519705 36 H 6.149830 5.778338 4.330198 6.400977 6.587610 37 H 7.005781 4.625740 5.945562 5.356848 7.589531 38 H 3.659779 5.671734 5.130159 5.627802 3.122063 39 H 4.681964 7.288337 3.372549 7.436145 4.294721 40 H 5.034836 8.521612 2.162989 9.994643 6.342808 41 H 5.769397 9.442090 2.145928 9.852813 5.564979 42 H 1.081044 6.965592 5.140485 8.214484 3.151428 43 H 7.625919 1.080804 9.829783 2.946754 8.461008 44 H 3.137589 8.466411 6.250255 8.468491 1.081501 45 H 9.049132 2.728245 11.358755 2.165436 9.451424 46 H 7.330675 4.042898 8.875129 2.148217 6.964985 47 H 10.774293 5.066576 13.214069 3.408609 10.795223 48 H 9.398504 5.899226 11.169432 3.410299 8.718780 26 27 28 29 30 26 C 0.000000 27 C 2.415931 0.000000 28 C 1.384979 2.789957 0.000000 29 C 2.791580 1.385669 2.429402 0.000000 30 C 2.412320 2.411087 1.403592 1.402400 0.000000 31 C 3.717512 3.717177 2.452462 2.452092 1.428229 32 H 6.805410 6.148587 8.075243 7.527719 8.395680 33 H 5.744102 4.953529 6.845857 6.195162 7.044370 34 H 7.100697 6.515304 8.318808 7.823570 8.642699 35 H 6.234803 4.710648 7.179746 5.897402 7.039129 36 H 7.686183 6.384533 8.750168 7.626023 8.728298 37 H 6.502112 5.569983 7.605028 6.820986 7.748321 38 H 6.960648 5.275863 7.816906 6.355294 7.557280 39 H 8.826173 7.041160 9.716387 8.120448 9.406569 40 H 11.161856 10.257113 12.400679 11.589299 12.601393 41 H 11.233977 9.510793 12.172318 10.594146 11.885469 42 H 9.210066 8.514779 10.322758 9.705442 10.552558 43 H 2.917246 4.320086 4.251618 5.319374 5.294589 44 H 9.605281 8.097065 10.309896 8.914805 9.996858 45 H 1.084716 3.405662 2.130404 3.876186 3.388819 46 H 3.394833 1.083972 3.873865 2.146034 3.396903 47 H 2.146313 3.874666 1.084717 3.412309 2.160912 48 H 3.876456 2.148120 3.412429 1.084884 2.159616 31 32 33 34 35 31 C 0.000000 32 H 9.796072 0.000000 33 H 8.362004 3.245671 0.000000 34 H 10.003107 2.609735 1.778483 0.000000 35 H 8.281875 3.059993 4.264837 4.753512 0.000000 36 H 10.009076 2.496187 4.716204 4.531311 1.775930 37 H 9.058694 2.473989 4.847896 4.880936 1.773952 38 H 8.725144 4.033724 2.602126 3.457870 3.495871 39 H 10.557123 4.313175 4.540692 4.583908 3.539486 40 H 13.959380 4.505754 6.142806 4.639196 6.456158 41 H 13.032389 5.802935 6.609213 6.115178 5.556409 42 H 11.822053 4.914121 3.589158 2.548478 6.838657 43 H 6.627994 5.143969 4.663754 5.406681 5.926394 44 H 10.971279 6.971039 4.761754 5.190201 7.113111 45 H 4.580830 6.833181 5.942334 7.119002 6.693751 46 H 4.595165 5.587384 4.467981 6.009296 3.863123 47 H 2.676789 8.950037 7.732538 9.157557 8.195902 48 H 2.676152 8.059616 6.687751 8.346711 6.119296 36 37 38 39 40 36 H 0.000000 37 H 1.771659 0.000000 38 H 3.997393 4.823682 0.000000 39 H 3.163775 4.704378 2.429028 0.000000 40 H 4.956120 6.158174 6.056343 4.951173 0.000000 41 H 4.522251 6.288670 4.780081 2.497745 4.301230 42 H 6.411640 7.182992 4.491404 5.341976 4.658788 43 H 6.813032 5.585734 6.666815 8.349715 9.360438 44 H 7.273498 8.334688 3.647352 4.685341 7.168308 45 H 7.989068 6.705396 7.483782 9.327780 11.196631 46 H 5.563748 4.970753 4.365277 6.024768 9.504747 47 H 9.731606 8.513250 8.846944 10.773223 13.301241 48 H 7.878500 7.241358 6.443451 8.097715 11.933074 41 42 43 44 45 41 H 0.000000 42 H 6.216763 0.000000 43 H 10.487564 7.633084 0.000000 44 H 5.844181 4.168748 9.274546 0.000000 45 H 11.668701 9.258574 2.256440 10.087374 0.000000 46 H 8.493850 7.956762 4.793538 7.340644 4.299009 47 H 13.222448 11.138922 4.699297 11.241931 2.452092 48 H 10.540870 10.105267 6.340993 8.875518 4.961040 46 47 48 46 H 0.000000 47 H 4.958579 0.000000 48 H 2.478196 4.308664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744742 0.0624710 0.0594427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6448322175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.001960 -0.001874 0.004744 Rot= 1.000000 -0.000047 -0.000152 -0.000023 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3493 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3314 2885. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20938598 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000280480 0.000012342 -0.000081791 2 9 0.000164660 -0.000333239 0.000057191 3 9 0.000134922 0.000012909 0.000071248 4 8 0.000071674 -0.000718209 0.000209025 5 7 -0.000163495 -0.000442502 -0.000124965 6 7 0.000082243 -0.000042145 0.000258668 7 7 -0.000098663 0.000299877 0.000385795 8 7 0.000162406 -0.000125813 -0.000138115 9 7 -0.000333870 -0.000102636 0.000175359 10 6 0.000080712 0.000014832 -0.000089621 11 6 -0.000040132 0.000235274 -0.000365485 12 6 0.000214664 0.000142956 -0.000093845 13 6 0.000051092 0.000198644 -0.000225869 14 6 -0.000023342 0.000127412 0.000026520 15 6 0.000352120 -0.000193024 0.000049647 16 6 0.000019327 0.000047777 -0.000027259 17 6 0.000183271 -0.000165064 0.000173728 18 6 -0.000168108 0.000174440 -0.000255000 19 6 -0.000045892 0.000022988 -0.000135816 20 6 -0.000085835 -0.000083862 0.000129329 21 6 0.000390628 0.000627186 -0.000333878 22 6 0.000079680 -0.000082551 0.000060660 23 6 -0.000150134 0.000005611 -0.000124134 24 6 0.000093178 0.000036713 -0.000167888 25 6 -0.000519250 -0.000016199 0.000259566 26 6 -0.000147479 0.000126593 -0.000332684 27 6 -0.000155981 -0.000180885 0.000363386 28 6 -0.000282581 0.000047816 -0.000296549 29 6 0.000196356 -0.000097865 0.000429956 30 6 0.000008483 -0.000017202 0.000083438 31 6 0.000611317 0.000188908 -0.000304533 32 1 -0.000224064 -0.000159439 0.000255563 33 1 -0.000000663 0.000012941 -0.000066110 34 1 0.000004655 -0.000030123 -0.000012192 35 1 -0.000043394 0.000082738 0.000145893 36 1 -0.000137130 0.000047052 -0.000026348 37 1 0.000020599 -0.000045925 0.000021190 38 1 0.000027087 0.000301352 -0.000089496 39 1 0.000137909 0.000055423 0.000056998 40 1 0.000017726 0.000017675 -0.000047767 41 1 -0.000002472 0.000000479 0.000079824 42 1 -0.000087682 0.000015830 0.000029421 43 1 -0.000040179 0.000000873 -0.000079753 44 1 -0.000034266 0.000025947 0.000049095 45 1 -0.000033740 -0.000047696 0.000081527 46 1 -0.000165307 -0.000047093 0.000041879 47 1 0.000073478 0.000046822 -0.000112006 48 1 0.000085949 0.000002063 0.000036197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718209 RMS 0.000189680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675542 RMS 0.000165556 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-04 DEPred=-1.18D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7380D-01 Trust test= 8.85D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00229 0.00351 0.00477 0.00704 0.00730 Eigenvalues --- 0.00980 0.01153 0.01250 0.01426 0.01675 Eigenvalues --- 0.01691 0.01693 0.01706 0.01782 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02313 0.02357 0.02483 Eigenvalues --- 0.02514 0.02558 0.02612 0.03767 0.04715 Eigenvalues --- 0.04832 0.05129 0.05508 0.05591 0.05672 Eigenvalues --- 0.05843 0.06433 0.07307 0.09279 0.12746 Eigenvalues --- 0.14723 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16131 0.16976 Eigenvalues --- 0.17126 0.18524 0.18830 0.21881 0.22227 Eigenvalues --- 0.22535 0.23008 0.23301 0.23631 0.23912 Eigenvalues --- 0.24112 0.24174 0.24730 0.24882 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25038 Eigenvalues --- 0.25713 0.26302 0.27515 0.29113 0.29257 Eigenvalues --- 0.29365 0.31607 0.32330 0.33121 0.34337 Eigenvalues --- 0.34441 0.34448 0.34504 0.34748 0.34845 Eigenvalues --- 0.35322 0.35385 0.35402 0.35452 0.35486 Eigenvalues --- 0.35503 0.35600 0.35718 0.35830 0.35874 Eigenvalues --- 0.35943 0.39771 0.41021 0.41559 0.42294 Eigenvalues --- 0.42821 0.42906 0.44529 0.45344 0.45407 Eigenvalues --- 0.46450 0.46610 0.47180 0.47424 0.47538 Eigenvalues --- 0.47863 0.47989 0.48113 0.48956 0.51717 Eigenvalues --- 0.52758 0.53087 0.55053 0.56537 0.58807 Eigenvalues --- 0.61301 0.64603 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.21600195D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.16962 0.27905 0.29322 0.59735 Iteration 1 RMS(Cart)= 0.01416588 RMS(Int)= 0.00005534 Iteration 2 RMS(Cart)= 0.00011709 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00016 0.00417 -0.00432 -0.00016 3.30754 R2 3.23475 0.00017 0.00382 -0.00359 0.00023 3.23498 R3 2.55488 0.00015 0.00388 -0.00372 0.00015 2.55503 R4 2.53456 -0.00015 -0.00477 0.00463 -0.00014 2.53442 R5 2.65726 -0.00019 -0.00475 0.00440 -0.00035 2.65691 R6 1.84662 0.00029 -0.00046 0.00059 0.00013 1.84674 R7 2.55412 -0.00007 -0.00061 0.00032 -0.00029 2.55382 R8 2.73909 0.00048 -0.00233 0.00261 0.00028 2.73938 R9 2.53593 0.00011 0.00298 -0.00276 0.00023 2.53616 R10 2.45530 -0.00025 -0.00412 0.00391 -0.00022 2.45509 R11 2.60391 -0.00039 -0.00166 0.00123 -0.00043 2.60348 R12 2.50121 0.00019 0.00077 -0.00058 0.00018 2.50140 R13 2.50354 -0.00027 -0.00445 0.00400 -0.00045 2.50310 R14 2.55869 -0.00056 -0.00187 0.00143 -0.00044 2.55825 R15 2.19884 -0.00039 -0.00109 0.00095 -0.00014 2.19871 R16 2.95263 -0.00029 0.00227 -0.00303 -0.00076 2.95187 R17 2.92412 0.00027 0.00027 -0.00025 0.00002 2.92414 R18 2.90188 -0.00037 -0.00079 0.00037 -0.00041 2.90147 R19 2.89413 -0.00028 -0.00053 0.00019 -0.00034 2.89379 R20 2.84586 -0.00005 -0.00098 0.00077 -0.00021 2.84565 R21 2.06694 0.00038 0.00170 -0.00127 0.00043 2.06737 R22 2.06530 -0.00001 0.00027 -0.00022 0.00005 2.06534 R23 2.05908 -0.00000 0.00058 -0.00053 0.00006 2.05914 R24 2.63805 -0.00006 -0.00154 0.00150 -0.00005 2.63800 R25 2.64097 -0.00038 -0.00060 0.00025 -0.00035 2.64062 R26 2.06193 -0.00010 -0.00063 0.00057 -0.00006 2.06186 R27 2.06517 0.00013 0.00038 -0.00027 0.00010 2.06527 R28 2.06556 0.00006 0.00017 -0.00010 0.00007 2.06563 R29 2.61794 0.00006 -0.00070 0.00077 0.00007 2.61800 R30 2.62989 0.00007 -0.00090 0.00094 0.00005 2.62994 R31 2.04852 0.00007 0.00035 -0.00029 0.00006 2.04858 R32 2.59582 0.00009 -0.00051 0.00063 0.00012 2.59594 R33 2.77824 -0.00007 0.00019 -0.00030 -0.00011 2.77813 R34 2.62130 -0.00008 0.00077 -0.00087 -0.00010 2.62121 R35 2.04752 -0.00005 -0.00018 0.00011 -0.00007 2.04745 R36 2.62002 -0.00011 0.00039 -0.00051 -0.00011 2.61991 R37 2.04893 -0.00007 -0.00005 -0.00005 -0.00010 2.04883 R38 2.04288 0.00005 0.00051 -0.00048 0.00003 2.04290 R39 2.04242 -0.00009 -0.00030 0.00018 -0.00012 2.04230 R40 2.65303 -0.00024 -0.00211 0.00186 -0.00025 2.65279 R41 2.65255 -0.00051 -0.00116 0.00060 -0.00056 2.65199 R42 2.04374 -0.00001 -0.00014 0.00006 -0.00008 2.04366 R43 2.61723 0.00009 -0.00013 0.00025 0.00012 2.61735 R44 2.04982 0.00010 0.00103 -0.00093 0.00011 2.04992 R45 2.61853 0.00023 0.00004 0.00019 0.00023 2.61876 R46 2.04841 0.00011 0.00057 -0.00041 0.00016 2.04857 R47 2.65240 -0.00036 -0.00126 0.00088 -0.00039 2.65202 R48 2.04982 -0.00000 0.00034 -0.00035 -0.00001 2.04981 R49 2.65015 -0.00023 -0.00115 0.00092 -0.00023 2.64992 R50 2.05013 -0.00003 0.00035 -0.00040 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Maximum Force 0.000676 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.109048 0.000006 NO RMS Displacement 0.014149 0.000004 NO Predicted change in Energy=-3.515140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753019 -1.707641 2.573294 2 9 0 -3.565854 -1.124358 1.741869 3 9 0 -7.014717 -1.108918 -1.419641 4 8 0 -0.872004 0.268495 -1.270928 5 7 0 -2.123704 2.043622 0.705521 6 7 0 1.549491 -1.018863 0.236824 7 7 0 -1.817439 2.738547 -0.412347 8 7 0 -3.492618 3.753118 0.705587 9 7 0 8.653553 0.957734 -1.658958 10 6 0 -1.558175 -0.215304 -0.143152 11 6 0 -0.887037 -1.564887 0.267026 12 6 0 -1.427081 0.809148 1.009120 13 6 0 -3.037339 -0.460865 -0.473600 14 6 0 -0.805988 -2.530421 -0.918780 15 6 0 0.478071 -1.381765 0.875747 16 6 0 -3.967511 -0.898846 0.470690 17 6 0 -3.521591 -0.254623 -1.768035 18 6 0 2.652526 -0.969812 1.060819 19 6 0 -5.304358 -1.123860 0.185197 20 6 0 -4.854870 -0.466527 -2.106130 21 6 0 -3.124293 2.658842 1.354749 22 6 0 2.405728 -1.311341 2.368309 23 6 0 -5.725199 -0.898372 -1.117127 24 6 0 3.948215 -0.565555 0.495996 25 6 0 -2.668161 3.751687 -0.368171 26 6 0 5.130920 -0.617935 1.250385 27 6 0 4.013924 -0.113997 -0.831120 28 6 0 6.341401 -0.226815 0.702573 29 6 0 5.219161 0.278729 -1.391105 30 6 0 6.392437 0.225412 -0.624972 31 6 0 7.638518 0.628832 -1.194988 32 1 0 -1.529081 -2.004280 1.036157 33 1 0 -0.368326 1.037677 1.155118 34 1 0 -1.840068 0.418816 1.938862 35 1 0 -0.152735 -2.126974 -1.694003 36 1 0 -1.797441 -2.699908 -1.346227 37 1 0 -0.404805 -3.492627 -0.590073 38 1 0 -1.058778 1.225694 -1.333486 39 1 0 -2.818973 0.074949 -2.524935 40 1 0 -5.988378 -1.462395 0.954225 41 1 0 -5.216789 -0.303200 -3.115000 42 1 0 -3.538047 2.286707 2.281577 43 1 0 3.088722 -1.345624 3.205174 44 1 0 -2.685000 4.511620 -1.137438 45 1 0 5.113120 -0.973938 2.274921 46 1 0 3.102058 -0.074471 -1.416027 47 1 0 7.249028 -0.272546 1.294794 48 1 0 5.258061 0.627853 -2.417511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436683 0.000000 3 F 8.754412 4.678679 0.000000 4 O 4.617777 4.274789 6.297008 0.000000 5 N 5.082922 3.631792 6.194904 2.936696 0.000000 6 N 2.562787 5.333202 8.723396 3.129576 4.805294 7 N 5.940531 4.756012 6.544413 2.780677 1.351425 8 N 7.164751 4.986885 6.368765 4.787152 2.190046 9 N 9.350649 12.853586 15.805791 9.558340 11.086893 10 C 3.866235 2.900080 5.674665 1.405977 2.478470 11 C 2.833556 3.089545 6.371908 2.393077 3.839656 12 C 3.678818 2.974848 6.387452 2.408119 1.449615 13 C 5.020442 2.372310 4.139384 2.419995 2.915049 14 C 3.911784 4.083250 6.389042 2.821754 5.029572 15 C 1.750274 4.143640 7.841245 3.025604 4.304821 16 C 5.230535 1.352065 3.592068 3.738727 3.480357 17 C 6.263442 3.616328 3.612911 2.746103 3.654381 18 C 2.537736 6.257473 9.981364 4.403722 5.658568 19 C 6.537249 2.333586 2.345433 4.868749 4.518876 20 C 7.408495 4.111131 2.355605 4.135340 4.654621 21 C 5.965282 3.828504 6.085118 4.204848 1.342077 22 C 1.711876 6.007261 10.155507 5.146208 5.876767 23 C 7.499429 3.589944 1.341157 4.993870 4.994811 24 C 3.978543 7.637126 11.142297 5.201170 6.612103 25 C 7.082441 5.388316 6.604818 4.021664 2.089674 26 C 4.701443 8.725360 12.445345 6.570987 7.746633 27 C 4.976267 8.068094 11.089056 4.920572 6.684839 28 C 6.076385 10.001971 13.552409 7.494881 8.764296 29 C 6.293533 9.431897 12.312358 6.092359 7.837625 30 C 6.765252 10.324311 13.496804 7.293231 8.809129 31 C 8.189575 11.714809 14.757626 8.518485 10.045623 32 H 2.767447 2.328248 6.076580 3.304528 4.104681 33 H 3.287159 3.904211 7.443909 2.594423 2.072539 34 H 3.412979 2.323475 6.355353 3.355964 2.059508 35 H 4.382471 4.945689 6.942515 2.536654 5.199645 36 H 4.780386 3.891783 5.454962 3.110228 5.178532 37 H 3.812299 4.586817 7.075394 3.850699 5.939969 38 H 5.210566 4.611506 6.397738 0.977255 2.441439 39 H 6.475238 4.494640 4.497498 2.323936 3.846417 40 H 6.937432 2.569683 2.610280 5.841624 5.223955 41 H 8.364673 5.195100 2.599225 4.754429 5.447121 42 H 5.869682 3.453611 6.108725 4.878653 2.131527 43 H 2.446597 6.817155 11.114155 6.190979 6.701093 44 H 8.016778 6.389880 7.100460 4.616154 3.130905 45 H 4.431458 8.696629 12.678818 7.066710 7.996268 46 H 4.909166 7.452222 10.169524 3.991471 6.024605 47 H 6.774378 10.857585 14.543800 8.533863 9.672641 48 H 7.117449 9.911215 12.435160 6.246718 8.139299 6 7 8 9 10 6 N 0.000000 7 N 5.086823 0.000000 8 N 6.958046 2.255073 0.000000 9 N 7.613714 10.694251 12.686005 0.000000 10 C 3.232287 2.977401 4.495642 10.390047 0.000000 11 C 2.497143 4.454968 5.938229 10.054646 1.562065 12 C 3.577435 2.428072 3.609091 10.428802 1.547391 13 C 4.674941 3.424639 4.399479 11.836151 1.535390 14 C 3.027954 5.389020 7.024201 10.109303 2.554829 15 C 1.299177 4.889328 6.493254 8.873359 2.558337 16 C 5.523260 4.316618 4.682036 12.933427 2.578552 17 C 5.506305 3.701499 4.709738 12.235843 2.548881 18 C 1.377701 5.991889 7.758547 6.864761 4.443966 19 C 6.854847 5.237734 5.228587 14.232260 3.868743 20 C 6.841808 4.729417 5.250417 13.590658 3.845073 21 C 6.051407 2.199284 1.324581 12.275743 3.599604 22 C 2.315580 6.478331 7.950086 7.771931 4.818844 23 C 7.400595 5.384653 5.472025 14.508178 4.333508 24 C 2.454900 6.707081 8.605862 5.394854 5.554414 25 C 6.396308 1.323682 1.353768 11.732584 4.125496 26 C 3.743619 7.893690 9.683404 4.832800 6.844564 27 C 2.834205 6.505165 8.582786 4.833227 5.615323 28 C 4.879207 8.752319 10.608854 3.510846 7.944727 29 C 4.219050 7.518139 9.610546 3.511102 6.908961 30 C 5.073958 8.588546 10.579669 2.591924 7.977382 31 C 6.468480 9.720007 11.716464 1.163505 9.295057 32 H 3.329802 4.967467 6.091994 10.941810 2.142908 33 H 2.958148 2.729438 4.163760 9.450911 2.161297 34 H 4.056225 3.303006 3.920390 11.106341 2.194619 35 H 2.802423 5.299734 7.175537 9.330989 2.834587 36 H 4.066191 5.518091 6.980337 11.076977 2.770901 37 H 3.259224 6.391765 7.982114 10.148994 3.502978 38 H 3.782456 1.926860 4.058234 9.721477 1.934623 39 H 5.282728 3.544130 4.941558 11.538981 2.710489 40 H 7.584909 6.075539 5.787246 15.068905 4.731402 41 H 7.584816 5.302089 5.832955 14.003443 4.714346 42 H 6.402410 3.228293 2.153177 12.881347 4.007401 43 H 3.359629 7.337393 8.692476 7.741614 5.838028 44 H 7.099701 2.102904 2.150421 11.893901 4.960055 45 H 4.105522 8.308826 9.943168 5.633954 7.136440 46 H 2.456473 5.755162 7.914633 5.651864 4.832992 47 H 5.844743 9.704732 11.486344 3.494414 8.924001 48 H 4.848780 7.651040 9.802826 3.494795 7.234964 11 12 13 14 15 11 C 0.000000 12 C 2.545268 0.000000 13 C 2.528080 2.530677 0.000000 14 C 1.531326 3.905800 3.075739 0.000000 15 C 1.505854 2.906456 3.876455 2.487679 0.000000 16 C 3.158228 3.108204 1.395969 3.819409 4.490042 17 C 3.577589 3.637468 1.397354 3.643486 4.925173 18 C 3.675967 4.450906 5.915068 4.279677 2.220859 19 C 4.440036 4.410062 2.452132 4.840714 5.829224 20 C 4.752048 4.804359 2.443073 4.697116 6.178148 21 C 4.901871 2.534040 3.617043 6.121432 5.434425 22 C 3.914329 4.586315 6.198930 4.754600 2.438967 23 C 5.076212 5.090223 2.798237 5.186671 6.533435 24 C 4.942748 5.571975 7.053300 5.335235 3.585012 25 C 5.642857 3.477895 4.230013 6.575389 6.148044 26 C 6.170860 6.715813 8.349685 6.603768 4.729989 27 C 5.227851 5.817492 7.068837 5.392434 4.125880 28 C 7.364133 7.843245 9.455100 7.682483 5.978506 29 C 6.590446 7.086252 8.340181 6.664596 5.511243 30 C 7.549277 8.009736 9.455928 7.713512 6.309905 31 C 8.923843 9.331435 10.755545 9.020357 7.720262 32 H 1.094006 2.815406 2.633693 2.149760 2.107585 33 H 2.798411 1.092933 3.467273 4.150171 2.578398 34 H 2.763762 1.089649 2.833244 4.234789 3.121870 35 H 2.168127 4.189468 3.547709 1.091091 2.748976 36 H 2.172485 4.242440 2.704096 1.092893 3.442764 37 H 2.164105 4.701886 4.016887 1.093086 2.717322 38 H 3.221564 2.407688 2.738355 3.787385 3.747193 39 H 3.770475 3.868587 2.131374 3.663304 4.955518 40 H 5.148439 5.095915 3.427882 5.613020 6.467427 41 H 5.637083 5.710304 3.428098 5.407315 7.037101 42 H 5.091271 2.873762 3.923119 6.396183 5.618118 43 H 4.948480 5.464263 7.200334 5.794783 3.499005 44 H 6.490695 4.460760 5.028959 7.291696 6.984978 45 H 6.354742 6.896076 8.616704 6.903492 4.858774 46 H 4.578961 5.212985 6.223316 4.642388 3.721096 47 H 8.301928 8.747945 10.438967 8.653392 6.873997 48 H 7.055287 7.514373 8.589398 6.999541 6.142672 16 17 18 19 20 16 C 0.000000 17 C 2.371868 0.000000 18 C 6.646667 6.828883 0.000000 19 C 1.385388 2.783693 8.006401 0.000000 20 C 2.759403 1.391705 8.163569 2.425759 0.000000 21 C 3.761611 4.289279 6.828263 4.519886 4.973984 22 C 6.662528 7.304732 1.373711 8.015394 8.570332 23 C 2.368677 2.386206 8.656491 1.387083 1.386394 24 C 7.922779 7.811563 1.470122 9.274611 9.180151 25 C 4.900965 4.328798 7.255638 5.570163 5.059202 26 C 9.136097 9.171085 2.510416 10.501695 10.535896 27 C 8.124900 7.594839 2.482993 9.427784 8.966908 28 C 10.333395 10.167757 3.779971 11.691709 11.545681 29 C 9.447111 8.765118 3.762765 10.732961 10.126834 30 C 10.478213 9.991246 4.272866 11.802200 11.365497 31 C 11.824050 11.209679 5.701266 13.133730 12.574367 32 H 2.736363 3.859391 4.307734 3.968878 4.826959 33 H 4.143995 4.489760 3.628285 5.475162 5.746951 34 H 2.901340 4.125788 4.783581 4.178097 5.121994 35 H 4.554855 3.854915 4.098482 5.574661 5.003699 36 H 3.354730 3.021594 5.346897 4.138556 3.861776 37 H 4.532747 4.646141 4.293869 5.497065 5.590956 38 H 4.028578 2.906135 4.932213 5.084461 4.227399 39 H 3.352788 1.084061 6.624686 3.867699 2.147899 40 H 2.152974 3.867099 8.655589 1.083464 3.412092 41 H 3.843522 2.165726 8.933530 3.401831 1.084196 42 H 3.689376 4.781003 7.100589 4.375686 5.344744 43 H 7.580728 8.343820 2.220307 8.922625 9.596010 44 H 5.788268 4.880022 7.960378 6.353663 5.516216 45 H 9.258441 9.561440 2.743826 10.626065 10.900086 46 H 7.363293 6.635442 2.671793 8.621656 7.996414 47 H 11.264197 11.197655 4.654971 12.631051 12.574110 48 H 9.786914 8.847761 4.630348 11.018497 10.176738 21 22 23 24 25 21 C 0.000000 22 C 6.882644 0.000000 23 C 5.052589 8.856115 0.000000 24 C 7.820139 2.537916 9.812638 0.000000 25 C 2.090651 7.672478 5.615110 7.947440 0.000000 26 C 8.882382 3.026093 11.114813 1.403794 9.085097 27 C 7.963719 3.775748 9.774843 1.403374 7.733570 28 C 9.917243 4.409126 12.221502 2.425852 9.906926 29 C 9.100434 4.957512 11.010888 2.426782 8.678576 30 C 10.020431 5.216818 12.179582 2.802931 9.725996 31 C 11.245452 6.621438 13.450923 4.231350 10.801087 32 H 4.938716 4.211592 4.844283 5.688802 6.033308 33 H 3.203652 3.832113 6.132493 4.651593 3.869820 34 H 2.647289 4.604850 5.115496 6.046078 4.137169 35 H 6.405395 4.869637 5.735382 4.904275 6.530226 36 H 6.145894 5.778626 4.327274 6.400141 6.583147 37 H 7.001323 4.627000 5.942604 5.356872 7.592899 38 H 3.680608 5.669447 5.131661 5.623660 3.146838 39 H 4.671368 7.291305 3.372748 7.438488 4.265300 40 H 5.034679 8.513722 2.162843 9.987501 6.321331 41 H 5.755944 9.443822 2.145741 9.854208 5.521113 42 H 1.081058 6.948520 5.145828 8.207790 3.150243 43 H 7.619802 1.080741 9.826878 2.947352 8.478979 44 H 3.136361 8.491916 6.205742 8.511484 1.081458 45 H 9.049794 2.729933 11.356974 2.165261 9.479757 46 H 7.342727 4.041772 8.870660 2.147784 7.002350 47 H 10.779723 5.068440 13.211343 3.408709 10.830999 48 H 9.413752 5.899182 11.164782 3.410051 8.762599 26 27 28 29 30 26 C 0.000000 27 C 2.415428 0.000000 28 C 1.385040 2.789639 0.000000 29 C 2.790925 1.385790 2.428680 0.000000 30 C 2.412390 2.411435 1.403386 1.402276 0.000000 31 C 3.717838 3.717778 2.452627 2.452411 1.428419 32 H 6.806133 6.146934 8.075589 7.526122 8.395316 33 H 5.743851 4.947283 6.842818 6.187024 7.038210 34 H 7.081209 6.498146 8.299498 7.806473 8.624661 35 H 6.234070 4.707196 7.178299 5.893761 7.036748 36 H 7.686299 6.381554 8.749544 7.622795 8.726500 37 H 6.503490 5.567622 7.605771 6.818635 7.747744 38 H 6.956128 5.270622 7.811400 6.349219 7.551368 39 H 8.828019 7.042243 9.717011 8.120264 9.406517 40 H 11.155250 10.249472 12.394088 11.581927 12.594726 41 H 11.235244 9.510940 12.172569 10.593371 11.885024 42 H 9.200614 8.513785 10.315742 9.706146 10.550426 43 H 2.919127 4.320251 4.253782 5.320064 5.296481 44 H 9.648971 8.146518 10.359262 8.969809 10.051570 45 H 1.084772 3.405175 2.130527 3.875586 3.388875 46 H 3.394317 1.084057 3.873631 2.146509 3.397395 47 H 2.146543 3.874344 1.084714 3.411498 2.160373 48 H 3.875773 2.148222 3.411600 1.084855 2.159158 31 32 33 34 35 31 C 0.000000 32 H 9.795721 0.000000 33 H 8.354621 3.258068 0.000000 34 H 9.985424 2.604416 1.778558 0.000000 35 H 8.279317 3.059927 4.263682 4.746140 0.000000 36 H 10.007032 2.496331 4.718965 4.529908 1.776024 37 H 9.058001 2.474631 4.854964 4.873898 1.774037 38 H 8.718852 4.033501 2.589444 3.459729 3.491600 39 H 10.556261 4.320694 4.524965 4.582792 3.556365 40 H 13.952943 4.492848 6.154324 4.660144 6.442787 41 H 13.031271 5.807321 6.598443 6.120872 5.566869 42 H 11.821618 4.898937 3.588331 2.547470 6.837116 43 H 6.630274 5.144178 4.672690 5.386071 5.926169 44 H 11.029704 6.965459 4.763515 5.189275 7.126925 45 H 4.581132 6.834835 5.945317 7.099261 6.694107 46 H 4.595972 5.584336 4.459957 5.993597 3.857942 47 H 2.676415 8.951033 7.730477 9.138078 8.194992 48 H 2.676030 8.057372 6.677414 8.330973 6.114675 36 37 38 39 40 36 H 0.000000 37 H 1.771894 0.000000 38 H 3.994513 4.821089 0.000000 39 H 3.183192 4.722234 2.417033 0.000000 40 H 4.938367 6.138647 6.063035 4.951072 0.000000 41 H 4.534832 6.301023 4.774973 2.498138 4.300893 42 H 6.407573 7.173861 4.510122 5.339616 4.671376 43 H 6.813510 5.587330 6.664298 8.351829 9.352761 44 H 7.268940 8.340676 3.671559 4.650500 7.139763 45 H 7.990465 6.708165 7.480060 9.330427 11.190445 46 H 5.559036 4.966294 4.360022 6.025828 9.496338 47 H 9.731684 8.514858 8.841506 10.773844 13.295136 48 H 7.874119 7.237813 6.437001 8.096648 11.925608 41 42 43 44 45 41 H 0.000000 42 H 6.216819 0.000000 43 H 10.488697 7.613208 0.000000 44 H 5.788195 4.167444 9.300616 0.000000 45 H 11.670825 9.245244 2.258696 10.126510 0.000000 46 H 8.493647 7.958544 4.792860 7.389173 4.298431 47 H 13.222852 11.130342 4.702042 11.291099 2.452490 48 H 10.539252 10.109636 6.341548 8.933894 4.960410 46 47 48 46 H 0.000000 47 H 4.958341 0.000000 48 H 2.478827 4.307653 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748903 0.0624308 0.0594401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0389326044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000597 -0.001245 -0.000302 Rot= 1.000000 -0.000008 0.000080 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3392 2970. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20940168 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151990 0.000032780 -0.000130589 2 9 0.000136106 0.000080227 0.000049409 3 9 0.000080704 0.000021066 0.000045502 4 8 0.000086226 0.000429902 0.000030584 5 7 -0.000106167 -0.000165375 -0.000062714 6 7 0.000025032 -0.000074014 0.000181524 7 7 0.000004203 0.000010734 0.000198393 8 7 0.000251551 -0.000302467 -0.000153016 9 7 -0.000211978 -0.000065249 0.000087852 10 6 0.000033169 -0.000137908 0.000165788 11 6 0.000025198 0.000018185 -0.000185081 12 6 -0.000195496 0.000096076 -0.000085125 13 6 0.000044130 -0.000002124 -0.000219304 14 6 -0.000013767 0.000060671 -0.000025763 15 6 0.000149079 -0.000091868 0.000072810 16 6 0.000021165 -0.000036666 0.000044970 17 6 0.000103083 -0.000010822 0.000124216 18 6 -0.000099244 0.000140888 -0.000092182 19 6 0.000009803 0.000027272 -0.000066866 20 6 -0.000062702 -0.000051550 0.000072697 21 6 0.000195554 0.000191025 0.000124121 22 6 0.000107158 -0.000053558 0.000037863 23 6 -0.000088081 0.000000171 -0.000105357 24 6 0.000090622 -0.000002022 -0.000058754 25 6 -0.000110360 0.000219558 -0.000185241 26 6 -0.000050448 0.000084441 -0.000186310 27 6 -0.000067291 -0.000071495 0.000113031 28 6 -0.000191851 -0.000001701 -0.000116547 29 6 0.000085366 -0.000062175 0.000249545 30 6 -0.000005700 0.000000235 -0.000011160 31 6 0.000359561 0.000115190 -0.000136478 32 1 0.000013031 -0.000082866 0.000058501 33 1 0.000011011 -0.000065631 0.000003293 34 1 -0.000122645 -0.000109482 0.000105802 35 1 -0.000036643 0.000038038 0.000094478 36 1 -0.000096397 0.000031508 -0.000027620 37 1 -0.000000902 -0.000025739 0.000010133 38 1 -0.000203222 -0.000162178 -0.000078619 39 1 0.000051270 -0.000009008 0.000018855 40 1 0.000009933 0.000000629 -0.000022405 41 1 -0.000002729 0.000000653 0.000036397 42 1 -0.000061382 -0.000031921 0.000036791 43 1 0.000004155 -0.000010142 -0.000044628 44 1 -0.000009357 0.000046063 -0.000006057 45 1 -0.000020856 -0.000026049 0.000059602 46 1 -0.000073844 -0.000022609 0.000026887 47 1 0.000044787 0.000021564 -0.000050879 48 1 0.000041155 0.000007742 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429902 RMS 0.000108898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292977 RMS 0.000087244 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.57D-05 DEPred=-3.52D-05 R= 4.47D-01 Trust test= 4.47D-01 RLast= 6.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00298 0.00363 0.00678 0.00712 0.00916 Eigenvalues --- 0.00931 0.01150 0.01240 0.01485 0.01671 Eigenvalues --- 0.01691 0.01694 0.01709 0.01784 0.01819 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02388 0.02487 Eigenvalues --- 0.02531 0.02558 0.02927 0.03756 0.04792 Eigenvalues --- 0.04833 0.05127 0.05514 0.05587 0.05667 Eigenvalues --- 0.05833 0.06600 0.07418 0.09268 0.12797 Eigenvalues --- 0.14323 0.15863 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16104 0.16835 Eigenvalues --- 0.17083 0.18384 0.18968 0.21835 0.22235 Eigenvalues --- 0.22537 0.22993 0.23274 0.23475 0.23636 Eigenvalues --- 0.24033 0.24152 0.24631 0.24825 0.24913 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25117 Eigenvalues --- 0.26149 0.27425 0.27913 0.29150 0.29320 Eigenvalues --- 0.29809 0.31655 0.32493 0.33085 0.34261 Eigenvalues --- 0.34437 0.34444 0.34533 0.34796 0.34972 Eigenvalues --- 0.35321 0.35386 0.35402 0.35438 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35830 0.35929 Eigenvalues --- 0.35960 0.39722 0.40864 0.41544 0.42288 Eigenvalues --- 0.42714 0.42897 0.44420 0.44737 0.45402 Eigenvalues --- 0.46381 0.46604 0.47101 0.47380 0.47529 Eigenvalues --- 0.47838 0.47996 0.48077 0.48788 0.51845 Eigenvalues --- 0.52796 0.52863 0.54902 0.56258 0.58983 Eigenvalues --- 0.61175 0.64649 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.07854945D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45655 0.35662 0.09827 0.07061 0.01795 Iteration 1 RMS(Cart)= 0.01101388 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30754 -0.00013 0.00041 -0.00086 -0.00045 3.30709 R2 3.23498 0.00014 0.00011 0.00031 0.00043 3.23540 R3 2.55503 0.00007 0.00015 0.00001 0.00017 2.55520 R4 2.53442 -0.00009 -0.00024 0.00007 -0.00016 2.53426 R5 2.65691 0.00008 0.00002 -0.00016 -0.00014 2.65677 R6 1.84674 -0.00012 -0.00009 0.00012 0.00003 1.84678 R7 2.55382 0.00007 0.00035 -0.00048 -0.00013 2.55369 R8 2.73938 -0.00008 -0.00029 0.00053 0.00024 2.73962 R9 2.53616 -0.00011 -0.00004 0.00006 0.00003 2.53618 R10 2.45509 -0.00013 -0.00012 -0.00015 -0.00027 2.45482 R11 2.60348 -0.00016 0.00028 -0.00083 -0.00055 2.60292 R12 2.50140 -0.00001 -0.00012 0.00028 0.00016 2.50155 R13 2.50310 -0.00002 0.00017 -0.00052 -0.00035 2.50275 R14 2.55825 -0.00012 0.00022 -0.00074 -0.00052 2.55773 R15 2.19871 -0.00024 0.00003 -0.00025 -0.00022 2.19848 R16 2.95187 -0.00001 0.00098 -0.00163 -0.00066 2.95122 R17 2.92414 -0.00013 0.00022 -0.00040 -0.00018 2.92397 R18 2.90147 -0.00029 0.00019 -0.00112 -0.00092 2.90054 R19 2.89379 -0.00012 0.00021 -0.00074 -0.00054 2.89325 R20 2.84565 0.00003 0.00018 -0.00028 -0.00010 2.84555 R21 2.06737 0.00007 -0.00019 0.00061 0.00042 2.06779 R22 2.06534 -0.00000 -0.00005 0.00008 0.00003 2.06537 R23 2.05914 0.00017 -0.00004 0.00042 0.00038 2.05952 R24 2.63800 -0.00013 -0.00009 -0.00010 -0.00019 2.63781 R25 2.64062 -0.00021 0.00024 -0.00082 -0.00057 2.64004 R26 2.06186 -0.00008 -0.00003 -0.00015 -0.00018 2.06168 R27 2.06527 0.00009 -0.00002 0.00027 0.00025 2.06552 R28 2.06563 0.00003 -0.00005 0.00016 0.00011 2.06574 R29 2.61800 0.00000 -0.00011 0.00018 0.00006 2.61807 R30 2.62994 0.00006 -0.00010 0.00023 0.00013 2.63007 R31 2.04858 0.00002 -0.00001 0.00009 0.00007 2.04865 R32 2.59594 0.00001 -0.00016 0.00029 0.00013 2.59607 R33 2.77813 -0.00001 0.00013 -0.00023 -0.00011 2.77802 R34 2.62121 -0.00000 0.00016 -0.00025 -0.00009 2.62112 R35 2.04745 -0.00002 0.00005 -0.00015 -0.00010 2.04735 R36 2.61991 -0.00005 0.00013 -0.00030 -0.00016 2.61974 R37 2.04883 -0.00003 0.00008 -0.00023 -0.00014 2.04869 R38 2.04290 0.00006 0.00004 0.00008 0.00012 2.04302 R39 2.04230 -0.00003 0.00009 -0.00024 -0.00015 2.04215 R40 2.65279 -0.00013 0.00005 -0.00043 -0.00037 2.65241 R41 2.65199 -0.00021 0.00042 -0.00117 -0.00074 2.65125 R42 2.04366 0.00004 0.00009 -0.00009 0.00000 2.04366 R43 2.61735 0.00001 -0.00013 0.00023 0.00011 2.61745 R44 2.04992 0.00007 -0.00000 0.00020 0.00020 2.05012 R45 2.61876 0.00009 -0.00020 0.00052 0.00031 2.61908 R46 2.04857 0.00005 -0.00011 0.00032 0.00021 2.04878 R47 2.65202 -0.00014 0.00026 -0.00077 -0.00052 2.65150 R48 2.04981 0.00001 0.00004 -0.00003 0.00001 2.04982 R49 2.64992 -0.00012 0.00012 -0.00047 -0.00035 2.64957 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69932 0.00016 -0.00018 0.00070 0.00053 2.69985 A1 1.56322 -0.00002 0.00014 -0.00036 -0.00022 1.56300 A2 1.87037 -0.00011 0.00045 -0.00062 -0.00017 1.87020 A3 2.09698 -0.00022 -0.00026 0.00050 0.00024 2.09722 A4 1.91069 -0.00004 0.00005 -0.00061 -0.00056 1.91013 A5 2.27489 0.00027 0.00021 0.00019 0.00040 2.27529 A6 1.95636 0.00011 0.00027 -0.00011 0.00016 1.95652 A7 1.79294 0.00016 0.00076 -0.00055 0.00021 1.79315 A8 1.79107 0.00027 0.00125 -0.00140 -0.00015 1.79092 A9 1.87364 0.00010 0.00086 -0.00101 -0.00015 1.87350 A10 1.90514 -0.00013 0.00020 -0.00020 -0.00000 1.90514 A11 1.93111 0.00001 -0.00042 0.00049 0.00006 1.93117 A12 1.91777 0.00017 -0.00002 0.00127 0.00125 1.91902 A13 1.90948 -0.00017 -0.00032 -0.00083 -0.00115 1.90833 A14 1.92599 0.00001 -0.00026 0.00027 0.00001 1.92599 A15 1.94352 -0.00022 0.00005 -0.00143 -0.00138 1.94215 A16 1.97205 0.00008 0.00045 -0.00026 0.00020 1.97225 A17 1.85403 0.00008 -0.00026 0.00094 0.00068 1.85471 A18 1.91954 0.00011 0.00011 0.00015 0.00026 1.91980 A19 1.89888 0.00000 -0.00023 0.00025 0.00002 1.89890 A20 1.87200 -0.00006 -0.00019 0.00049 0.00030 1.87230 A21 1.94671 -0.00013 -0.00009 0.00060 0.00050 1.94721 A22 1.89172 -0.00004 -0.00051 0.00045 -0.00006 1.89166 A23 1.87719 0.00018 0.00050 -0.00014 0.00035 1.87754 A24 1.89650 -0.00002 -0.00010 -0.00069 -0.00079 1.89571 A25 1.94562 0.00001 0.00010 -0.00027 -0.00017 1.94545 A26 1.90507 0.00001 0.00009 0.00008 0.00017 1.90524 A27 2.14900 -0.00029 0.00003 -0.00067 -0.00064 2.14836 A28 2.10554 0.00016 0.00002 0.00021 0.00024 2.10578 A29 2.02864 0.00013 -0.00006 0.00045 0.00039 2.02903 A30 1.92701 -0.00011 -0.00008 -0.00079 -0.00087 1.92614 A31 1.93118 -0.00004 0.00003 -0.00029 -0.00025 1.93093 A32 1.91940 0.00003 -0.00003 0.00035 0.00032 1.91972 A33 1.89927 0.00006 0.00005 0.00010 0.00015 1.89942 A34 1.89590 0.00005 0.00009 0.00021 0.00030 1.89620 A35 1.89026 0.00002 -0.00006 0.00044 0.00038 1.89064 A36 1.98170 0.00000 -0.00033 0.00056 0.00023 1.98193 A37 2.10810 0.00007 0.00023 -0.00009 0.00015 2.10825 A38 2.19294 -0.00007 0.00007 -0.00036 -0.00030 2.19265 A39 2.08330 -0.00015 -0.00006 -0.00027 -0.00033 2.08296 A40 2.04128 0.00020 -0.00004 0.00063 0.00059 2.04187 A41 2.15861 -0.00005 0.00011 -0.00036 -0.00025 2.15836 A42 2.13480 -0.00007 0.00000 -0.00025 -0.00025 2.13454 A43 2.05674 -0.00002 -0.00020 -0.00007 -0.00026 2.05648 A44 2.09162 0.00009 0.00020 0.00032 0.00051 2.09214 A45 2.00047 -0.00004 -0.00003 -0.00010 -0.00013 2.00033 A46 2.07789 -0.00010 0.00029 -0.00095 -0.00066 2.07723 A47 2.20482 0.00013 -0.00025 0.00105 0.00080 2.20562 A48 2.04862 -0.00000 -0.00000 0.00008 0.00008 2.04870 A49 2.11027 0.00001 0.00005 -0.00001 0.00004 2.11031 A50 2.12429 -0.00001 -0.00004 -0.00007 -0.00011 2.12418 A51 2.06637 0.00002 0.00002 0.00014 0.00016 2.06653 A52 2.12107 0.00000 0.00010 -0.00009 0.00002 2.12109 A53 2.09575 -0.00002 -0.00012 -0.00005 -0.00017 2.09557 A54 1.92724 -0.00011 -0.00080 0.00131 0.00050 1.92774 A55 2.14395 0.00008 0.00013 -0.00008 0.00006 2.14400 A56 2.21196 0.00004 0.00067 -0.00121 -0.00054 2.21142 A57 1.92301 -0.00006 -0.00004 0.00001 -0.00003 1.92298 A58 2.10605 0.00005 0.00019 -0.00008 0.00011 2.10616 A59 2.25411 0.00000 -0.00014 0.00006 -0.00008 2.25403 A60 2.06915 -0.00002 0.00008 -0.00015 -0.00008 2.06907 A61 2.08471 0.00004 -0.00001 0.00021 0.00020 2.08491 A62 2.12933 -0.00003 -0.00007 -0.00006 -0.00013 2.12920 A63 2.12447 0.00014 -0.00042 0.00130 0.00088 2.12535 A64 2.08641 -0.00010 0.00022 -0.00083 -0.00061 2.08580 A65 2.07231 -0.00004 0.00020 -0.00047 -0.00027 2.07204 A66 2.00279 -0.00026 -0.00126 0.00126 0.00000 2.00280 A67 2.12246 0.00015 0.00053 -0.00031 0.00022 2.12268 A68 2.15792 0.00011 0.00073 -0.00096 -0.00023 2.15769 A69 2.10975 0.00003 -0.00012 0.00030 0.00018 2.10993 A70 2.10131 -0.00004 0.00003 -0.00028 -0.00024 2.10106 A71 2.07211 0.00001 0.00009 -0.00003 0.00006 2.07217 A72 2.11069 -0.00003 -0.00006 -0.00009 -0.00015 2.11054 A73 2.07440 -0.00005 0.00005 -0.00056 -0.00051 2.07389 A74 2.09810 0.00009 0.00001 0.00065 0.00066 2.09876 A75 2.09085 0.00008 -0.00011 0.00054 0.00043 2.09128 A76 2.09837 0.00003 -0.00007 0.00047 0.00039 2.09876 A77 2.09396 -0.00011 0.00019 -0.00101 -0.00082 2.09314 A78 2.08993 0.00012 -0.00019 0.00090 0.00071 2.09065 A79 2.09984 -0.00002 0.00003 -0.00001 0.00002 2.09986 A80 2.09341 -0.00010 0.00016 -0.00089 -0.00073 2.09268 A81 2.09284 -0.00016 0.00029 -0.00119 -0.00090 2.09193 A82 2.09465 0.00006 -0.00017 0.00054 0.00037 2.09502 A83 2.09570 0.00010 -0.00012 0.00065 0.00053 2.09623 A84 3.14138 0.00002 0.00029 -0.00058 -0.00028 3.14110 A85 3.14119 0.00000 0.00009 -0.00022 -0.00013 3.14106 D1 0.00682 -0.00000 0.00004 -0.00061 -0.00058 0.00625 D2 3.11809 0.00003 -0.00092 0.00317 0.00225 3.12035 D3 -0.00486 0.00002 0.00024 0.00059 0.00083 -0.00403 D4 3.13084 0.00001 0.00024 0.00008 0.00031 3.13116 D5 -2.79307 -0.00025 -0.00035 -0.00430 -0.00465 -2.79772 D6 -0.71511 -0.00006 0.00023 -0.00348 -0.00325 -0.71836 D7 1.40757 -0.00012 -0.00024 -0.00296 -0.00320 1.40438 D8 3.10810 -0.00001 -0.00017 -0.00053 -0.00070 3.10740 D9 0.00087 -0.00007 -0.00030 -0.00273 -0.00302 -0.00215 D10 -0.99094 0.00005 -0.00227 0.00425 0.00199 -0.98895 D11 1.09620 -0.00008 -0.00277 0.00405 0.00128 1.09748 D12 -3.12941 0.00001 -0.00266 0.00431 0.00165 -3.12776 D13 2.10815 0.00011 -0.00211 0.00695 0.00484 2.11299 D14 -2.08790 -0.00002 -0.00261 0.00675 0.00414 -2.08376 D15 -0.03033 0.00006 -0.00251 0.00701 0.00450 -0.02583 D16 -0.00622 0.00008 0.00036 0.00276 0.00313 -0.00310 D17 -3.13798 0.00000 0.00031 0.00019 0.00050 -3.13748 D18 -3.10883 0.00003 0.00023 0.00027 0.00050 -3.10833 D19 0.04260 -0.00004 0.00018 -0.00231 -0.00213 0.04047 D20 -0.00672 -0.00001 -0.00030 0.00045 0.00015 -0.00657 D21 -3.11626 -0.00005 0.00071 -0.00356 -0.00285 -3.11911 D22 0.00290 0.00003 0.00050 0.00002 0.00052 0.00342 D23 -3.13346 0.00001 0.00009 -0.00012 -0.00003 -3.13349 D24 0.00478 0.00003 0.00014 0.00190 0.00205 0.00683 D25 -3.14119 0.00001 0.00018 0.00031 0.00049 -3.14070 D26 0.00847 -0.00005 -0.00025 -0.00148 -0.00173 0.00674 D27 3.13975 0.00003 -0.00020 0.00123 0.00103 3.14078 D28 -0.00838 0.00001 0.00006 -0.00031 -0.00026 -0.00863 D29 3.13769 0.00003 0.00003 0.00131 0.00134 3.13903 D30 -0.91990 -0.00006 -0.00506 -0.00162 -0.00668 -0.92659 D31 1.25068 -0.00002 -0.00453 -0.00274 -0.00727 1.24341 D32 -2.98470 0.00001 -0.00467 -0.00170 -0.00637 -2.99107 D33 -2.98973 -0.00006 -0.00579 -0.00149 -0.00728 -2.99701 D34 -0.81915 -0.00002 -0.00525 -0.00261 -0.00787 -0.82701 D35 1.22866 0.00000 -0.00540 -0.00157 -0.00697 1.22169 D36 1.17644 -0.00007 -0.00525 -0.00210 -0.00735 1.16910 D37 -2.93616 -0.00003 -0.00471 -0.00322 -0.00793 -2.94409 D38 -0.88835 -0.00001 -0.00485 -0.00218 -0.00703 -0.89538 D39 1.16486 -0.00028 -0.00931 0.00024 -0.00907 1.15578 D40 -0.91945 -0.00013 -0.00856 -0.00024 -0.00880 -0.92825 D41 -3.01962 -0.00013 -0.00867 0.00028 -0.00839 -3.02801 D42 -3.06802 -0.00013 -0.00816 -0.00037 -0.00853 -3.07655 D43 1.13086 0.00002 -0.00742 -0.00084 -0.00826 1.12260 D44 -0.96931 0.00002 -0.00752 -0.00033 -0.00785 -0.97716 D45 -0.96093 -0.00022 -0.00875 -0.00041 -0.00915 -0.97008 D46 -3.04524 -0.00007 -0.00800 -0.00088 -0.00888 -3.05412 D47 1.13778 -0.00007 -0.00811 -0.00037 -0.00847 1.12931 D48 -3.10220 0.00011 0.00442 -0.00063 0.00379 -3.09841 D49 0.04361 0.00011 0.00352 0.00193 0.00545 0.04905 D50 1.12020 0.00008 0.00382 0.00082 0.00464 1.12484 D51 -2.01718 0.00008 0.00292 0.00338 0.00630 -2.01088 D52 -0.99184 -0.00003 0.00422 -0.00039 0.00383 -0.98801 D53 2.15397 -0.00003 0.00332 0.00217 0.00549 2.15945 D54 1.12572 0.00001 0.00135 -0.00072 0.00063 1.12635 D55 -0.97800 0.00004 0.00132 -0.00014 0.00118 -0.97682 D56 -3.06554 0.00002 0.00139 -0.00073 0.00066 -3.06489 D57 -1.07416 -0.00001 0.00063 0.00056 0.00119 -1.07296 D58 3.10531 0.00002 0.00060 0.00114 0.00174 3.10705 D59 1.01776 -0.00001 0.00067 0.00054 0.00122 1.01898 D60 -3.11983 -0.00001 0.00093 -0.00025 0.00067 -3.11915 D61 1.05964 0.00002 0.00090 0.00032 0.00122 1.06086 D62 -1.02791 -0.00001 0.00097 -0.00027 0.00070 -1.02721 D63 1.93692 0.00006 0.00119 -0.00259 -0.00140 1.93552 D64 -1.23888 0.00009 0.00010 0.00170 0.00180 -1.23708 D65 -2.16264 -0.00008 0.00168 -0.00455 -0.00287 -2.16551 D66 0.94474 -0.00005 0.00060 -0.00026 0.00034 0.94508 D67 -0.10029 -0.00005 0.00136 -0.00390 -0.00253 -0.10283 D68 3.00709 -0.00001 0.00028 0.00039 0.00067 3.00776 D69 -0.00114 0.00004 0.00044 0.00012 0.00055 -0.00058 D70 3.14146 0.00000 -0.00029 0.00094 0.00065 -3.14108 D71 3.13642 0.00004 0.00130 -0.00234 -0.00104 3.13538 D72 -0.00417 -0.00000 0.00057 -0.00151 -0.00094 -0.00511 D73 3.14136 -0.00001 0.00013 -0.00082 -0.00070 3.14067 D74 0.00782 0.00001 0.00003 -0.00043 -0.00041 0.00742 D75 0.00370 -0.00001 -0.00072 0.00157 0.00086 0.00456 D76 -3.12984 0.00001 -0.00081 0.00196 0.00115 -3.12869 D77 -3.13891 -0.00003 -0.00078 0.00124 0.00046 -3.13845 D78 0.00294 -0.00003 -0.00058 0.00085 0.00027 0.00321 D79 0.00170 0.00001 -0.00006 0.00043 0.00036 0.00207 D80 -3.13964 0.00001 0.00014 0.00003 0.00018 -3.13946 D81 -0.00087 0.00001 0.00036 -0.00057 -0.00021 -0.00108 D82 -3.14074 0.00000 0.00015 -0.00045 -0.00030 -3.14104 D83 3.13252 -0.00001 0.00046 -0.00097 -0.00051 3.13200 D84 -0.00736 -0.00001 0.00025 -0.00085 -0.00061 -0.00796 D85 0.00228 -0.00003 -0.00046 -0.00048 -0.00094 0.00134 D86 -3.13278 -0.00002 -0.00046 0.00009 -0.00037 -3.13315 D87 3.13820 -0.00001 -0.00001 -0.00034 -0.00035 3.13785 D88 0.00314 0.00000 -0.00002 0.00024 0.00022 0.00336 D89 -3.03409 -0.00002 0.00128 -0.00351 -0.00223 -3.03632 D90 0.10767 -0.00002 0.00137 -0.00351 -0.00214 0.10553 D91 0.11341 -0.00004 0.00081 -0.00366 -0.00285 0.11056 D92 -3.02802 -0.00004 0.00090 -0.00366 -0.00275 -3.03078 D93 3.14149 0.00001 0.00017 -0.00014 0.00003 3.14152 D94 0.00144 -0.00000 -0.00034 0.00069 0.00035 0.00179 D95 -0.00036 0.00000 -0.00003 0.00025 0.00022 -0.00014 D96 -3.14041 -0.00001 -0.00054 0.00108 0.00054 -3.13987 D97 3.14131 -0.00001 -0.00032 0.00022 -0.00010 3.14121 D98 -0.00184 -0.00000 0.00019 -0.00062 -0.00042 -0.00226 D99 -0.00197 -0.00001 -0.00012 0.00011 -0.00001 -0.00198 D100 3.13806 0.00000 0.00040 -0.00073 -0.00033 3.13773 D101 -3.13626 0.00000 0.00009 -0.00001 0.00008 -3.13617 D102 0.01310 0.00000 0.00008 0.00005 0.00014 0.01323 D103 0.00518 -0.00000 -0.00000 -0.00001 -0.00001 0.00517 D104 -3.12866 -0.00000 -0.00001 0.00005 0.00005 -3.12861 D105 3.13749 -0.00000 -0.00006 -0.00011 -0.00017 3.13732 D106 -0.00208 -0.00000 -0.00005 -0.00012 -0.00017 -0.00225 D107 -0.00395 -0.00000 0.00003 -0.00011 -0.00008 -0.00403 D108 3.13967 -0.00000 0.00004 -0.00012 -0.00008 3.13959 D109 -0.00290 0.00000 -0.00002 0.00012 0.00010 -0.00281 D110 -3.14054 -0.00000 -0.00003 0.00008 0.00004 -3.14050 D111 3.13106 0.00000 -0.00001 0.00006 0.00004 3.13110 D112 -0.00658 0.00000 -0.00003 0.00001 -0.00001 -0.00659 D113 0.00047 0.00000 -0.00004 0.00012 0.00008 0.00055 D114 -3.13966 -0.00000 0.00004 -0.00006 -0.00002 -3.13968 D115 3.14001 0.00000 -0.00004 0.00013 0.00008 3.14009 D116 -0.00013 0.00000 0.00004 -0.00005 -0.00002 -0.00014 D117 -0.00067 -0.00000 0.00001 -0.00011 -0.00010 -0.00077 D118 -3.14066 -0.00000 -0.00008 0.00001 -0.00007 -3.14073 D119 3.13698 0.00000 0.00003 -0.00007 -0.00004 3.13694 D120 -0.00301 -0.00000 -0.00006 0.00005 -0.00001 -0.00302 D121 0.00188 0.00000 0.00001 -0.00001 0.00001 0.00189 D122 -3.14132 0.00000 0.00011 -0.00012 -0.00002 -3.14134 D123 -3.14117 0.00000 -0.00007 0.00018 0.00011 -3.14106 D124 -0.00118 0.00000 0.00003 0.00006 0.00008 -0.00110 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.058304 0.000006 NO RMS Displacement 0.011028 0.000004 NO Predicted change in Energy=-1.038408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754413 -1.709730 2.577770 2 9 0 -3.574280 -1.123483 1.740644 3 9 0 -7.006261 -1.118021 -1.439733 4 8 0 -0.867850 0.272987 -1.256967 5 7 0 -2.122426 2.045165 0.713442 6 7 0 1.547525 -1.021025 0.240282 7 7 0 -1.802097 2.740238 -0.400299 8 7 0 -3.481008 3.763169 0.704004 9 7 0 8.643920 0.962614 -1.673758 10 6 0 -1.558968 -0.215160 -0.134186 11 6 0 -0.888942 -1.565462 0.274117 12 6 0 -1.435602 0.806180 1.021569 13 6 0 -3.035509 -0.462332 -0.472795 14 6 0 -0.811245 -2.528581 -0.913509 15 6 0 0.477377 -1.384603 0.880664 16 6 0 -3.969966 -0.900381 0.467075 17 6 0 -3.512304 -0.259677 -1.770233 18 6 0 2.651528 -0.970879 1.062423 19 6 0 -5.304900 -1.127770 0.174439 20 6 0 -4.843433 -0.474176 -2.115362 21 6 0 -3.123562 2.666940 1.355573 22 6 0 2.406928 -1.312964 2.370254 23 6 0 -5.718799 -0.905136 -1.130549 24 6 0 3.945568 -0.565635 0.494685 25 6 0 -2.648106 3.757697 -0.362851 26 6 0 5.129987 -0.613659 1.246305 27 6 0 4.007550 -0.117235 -0.833264 28 6 0 6.338505 -0.221343 0.694887 29 6 0 5.211028 0.276711 -1.396576 30 6 0 6.386272 0.227901 -0.633504 31 6 0 7.630533 0.632666 -1.207227 32 1 0 -1.530404 -2.005571 1.043641 33 1 0 -0.377198 1.028721 1.179034 34 1 0 -1.860419 0.415536 1.946068 35 1 0 -0.158117 -2.124076 -1.688149 36 1 0 -1.803715 -2.694753 -1.340234 37 1 0 -0.411492 -3.492384 -0.587554 38 1 0 -1.058460 1.229457 -1.319385 39 1 0 -2.805381 0.068844 -2.523630 40 1 0 -5.992726 -1.466104 0.940081 41 1 0 -5.199929 -0.313414 -3.126493 42 1 0 -3.547604 2.296579 2.278528 43 1 0 3.091211 -1.346932 3.205976 44 1 0 -2.654147 4.518652 -1.131270 45 1 0 5.115101 -0.967324 2.271806 46 1 0 3.094013 -0.081231 -1.415996 47 1 0 7.247747 -0.263661 1.284889 48 1 0 5.247241 0.623462 -2.423857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447702 0.000000 3 F 8.758910 4.679030 0.000000 4 O 4.611735 4.273238 6.296697 0.000000 5 N 5.084403 3.633642 6.204333 2.932079 0.000000 6 N 2.562652 5.338021 8.717747 3.122540 4.805615 7 N 5.933536 4.759476 6.561243 2.773811 1.351354 8 N 7.169548 4.996268 6.391325 4.780729 2.190291 9 N 9.352071 12.856685 15.789616 9.545841 11.080833 10 C 3.865251 2.898538 5.673854 1.405905 2.478917 11 C 2.833415 3.091454 6.368601 2.392605 3.840718 12 C 3.680723 2.968941 6.386924 2.407979 1.449743 13 C 5.022495 2.372068 4.139054 2.419579 2.920346 14 C 3.912905 4.080833 6.375329 2.823110 5.028451 15 C 1.750035 4.150142 7.839652 3.021044 4.307000 16 C 5.237350 1.352154 3.591987 3.737945 3.485734 17 C 6.262001 3.616112 3.612994 2.745962 3.662335 18 C 2.537956 6.264500 9.977741 4.394632 5.657645 19 C 6.544460 2.334109 2.345266 4.868105 4.526166 20 C 7.408641 4.111099 2.355597 4.135257 4.664021 21 C 5.973917 3.836499 6.100411 4.200548 1.342091 22 C 1.712102 6.017239 10.156876 5.137718 5.876828 23 C 7.503431 3.590319 1.341072 4.993562 5.003846 24 C 3.978903 7.642757 11.135065 5.190430 6.609439 25 C 7.079346 5.395221 6.627656 4.013970 2.089859 26 C 4.703171 8.733187 12.440165 6.559463 7.742789 27 C 4.975348 8.069801 11.075803 4.909310 6.681682 28 C 6.078045 10.008536 13.544129 7.482357 8.759268 29 C 6.293074 9.433151 12.296719 6.080483 7.833209 30 C 6.766426 10.328379 13.484118 7.281004 8.804240 31 C 8.191095 11.718440 14.742955 8.506137 10.040136 32 H 2.767935 2.332664 6.077820 3.305087 4.107065 33 H 3.276602 3.894704 7.443851 2.597301 2.072620 34 H 3.428287 2.312596 6.347845 3.356329 2.060025 35 H 4.382061 4.942467 6.926105 2.536838 5.196991 36 H 4.781741 3.885306 5.437138 3.112918 5.175518 37 H 3.815294 4.586440 7.060792 3.851544 5.940062 38 H 5.207028 4.607543 6.395426 0.977273 2.435116 39 H 6.469910 4.494094 4.497875 2.323819 3.853687 40 H 6.947321 2.570442 2.609967 5.840874 5.230640 41 H 8.363163 5.194995 2.599113 4.754566 5.457015 42 H 5.886204 3.462203 6.119416 4.876036 2.131627 43 H 2.446812 6.828316 11.117282 6.181922 6.700825 44 H 8.010492 6.397516 7.127982 4.607855 3.131106 45 H 4.434003 8.707001 12.677762 7.055942 7.992834 46 H 4.906720 7.450960 10.153376 3.980845 6.022234 47 H 6.776875 10.865692 14.537202 8.521264 9.667335 48 H 7.116569 9.910304 12.415699 6.235288 8.134856 6 7 8 9 10 6 N 0.000000 7 N 5.077146 0.000000 8 N 6.956270 2.254909 0.000000 9 N 7.612962 10.672437 12.669283 0.000000 10 C 3.231090 2.977299 4.497100 10.385391 0.000000 11 C 2.496783 4.452836 5.941205 10.052902 1.561717 12 C 3.584429 2.428294 3.609477 10.434846 1.547296 13 C 4.671704 3.432640 4.408876 11.827165 1.534902 14 C 3.027830 5.385688 7.023540 10.107748 2.553106 15 C 1.299036 4.883768 6.496121 8.872819 2.558167 16 C 5.523468 4.325056 4.695096 12.929193 2.577587 17 C 5.497607 3.714972 4.722936 12.217900 2.548363 18 C 1.377408 5.978856 7.755493 6.865409 4.441988 19 C 6.853572 5.249899 5.246743 14.225158 3.867830 20 C 6.833187 4.745906 5.268788 13.570854 3.844459 21 C 6.055081 2.198802 1.324398 12.270094 3.601921 22 C 2.315293 6.466862 7.950554 7.773825 4.817232 23 C 7.395409 5.400238 5.492392 14.493835 4.332782 24 C 2.454122 6.690699 8.598628 5.395572 5.551417 25 C 6.387743 1.323765 1.353490 11.706443 4.125785 26 C 3.743269 7.874879 9.674707 4.833128 6.841540 27 C 2.832148 6.488807 8.573169 4.834091 5.611098 28 C 4.878489 8.731541 10.597135 3.511007 7.940874 29 C 4.217188 7.499697 9.597881 3.511700 6.904231 30 C 5.073144 8.568291 10.566469 2.592085 7.973233 31 C 6.467841 9.698841 11.701248 1.163387 9.290703 32 H 3.329920 4.968047 6.099064 10.941264 2.143283 33 H 2.964333 2.730187 4.163712 9.461679 2.160640 34 H 4.072775 3.303495 3.921183 11.124009 2.194563 35 H 2.800854 5.293654 7.171029 9.327578 2.832162 36 H 4.065736 5.515670 6.978323 11.074324 2.768183 37 H 3.260472 6.388617 7.983302 10.150238 3.501776 38 H 3.779999 1.918379 4.047535 9.712516 1.934457 39 H 5.270181 3.556889 4.951982 11.515537 2.709916 40 H 7.585724 6.086979 5.806011 15.065266 4.730446 41 H 7.573904 5.319980 5.852002 13.978227 4.713826 42 H 6.412587 3.227963 2.152777 12.885390 4.010573 43 H 3.359244 7.324933 8.692932 7.744571 5.836244 44 H 7.086834 2.103108 2.150042 11.856898 4.960098 45 H 4.105798 8.290585 9.936230 5.634243 7.134266 46 H 2.453181 5.741448 7.905993 5.653098 4.828168 47 H 5.844427 9.683127 11.474274 3.493801 8.920445 48 H 4.846636 7.633394 9.788954 3.495010 7.229825 11 12 13 14 15 11 C 0.000000 12 C 2.546017 0.000000 13 C 2.526365 2.530207 0.000000 14 C 1.531042 3.905762 3.067730 0.000000 15 C 1.505801 2.911850 3.875926 2.487627 0.000000 16 C 3.157891 3.105289 1.395870 3.812423 4.492704 17 C 3.573020 3.639080 1.397050 3.630099 4.920393 18 C 3.675579 4.456931 5.912521 4.280366 2.220616 19 C 4.438715 4.407863 2.451908 4.831029 5.830904 20 C 4.747475 4.805514 2.442695 4.682262 6.173822 21 C 4.906760 2.534403 3.625331 6.122824 5.441259 22 C 3.914116 4.590725 6.198921 4.755782 2.438684 23 C 5.073129 5.089793 2.797992 5.173661 6.532034 24 C 4.941740 5.578214 7.048555 5.335114 3.584416 25 C 5.642376 3.478252 4.239200 6.572258 6.144772 26 C 6.170785 6.721116 8.345869 6.605297 4.730204 27 C 5.224872 5.824174 7.060716 5.389045 4.123820 28 C 7.363403 7.848520 9.449535 7.683047 5.978337 29 C 6.587446 7.092633 8.330962 6.661140 5.509377 30 C 7.547759 8.015945 9.448397 7.712382 6.309351 31 C 8.922309 9.337689 10.747226 9.019056 7.719864 32 H 1.094229 2.813435 2.635622 2.149689 2.107925 33 H 2.794735 1.092949 3.466756 4.149883 2.577491 34 H 2.768310 1.089849 2.828849 4.236245 3.137018 35 H 2.167174 4.190577 3.538059 1.090994 2.747630 36 H 2.172151 4.239122 2.693227 1.093026 3.442712 37 H 2.164131 4.702736 4.009969 1.093144 2.718178 38 H 3.221732 2.408624 2.736346 3.787968 3.745974 39 H 3.764450 3.871485 2.130969 3.649067 4.947547 40 H 5.148009 5.092867 3.427669 5.604677 6.470890 41 H 5.631730 5.712274 3.427682 5.391179 7.031114 42 H 5.099167 2.874333 3.929835 6.399916 5.630772 43 H 4.948249 5.468048 7.200873 5.796172 3.498660 44 H 6.489029 4.461168 5.038772 7.287469 6.978735 45 H 6.355869 6.900733 8.615121 6.906905 4.859824 46 H 4.574206 5.219831 6.213365 4.636060 3.717555 47 H 8.301930 8.752967 10.434283 8.655065 6.874432 48 H 7.051468 7.520953 8.578435 6.994411 6.140341 16 17 18 19 20 16 C 0.000000 17 C 2.371815 0.000000 18 C 6.648578 6.820745 0.000000 19 C 1.385420 2.783655 8.007364 0.000000 20 C 2.759271 1.391772 8.155947 2.425556 0.000000 21 C 3.772480 4.299636 6.831641 4.533556 4.987179 22 C 6.667615 7.300024 1.373781 8.020486 8.566916 23 C 2.368722 2.386302 8.653081 1.387037 1.386307 24 C 7.922658 7.800213 1.470065 9.273064 9.168820 25 C 4.912615 4.343600 7.244097 5.587040 5.079321 26 C 9.137754 9.160458 2.510812 10.502384 10.525653 27 C 8.120650 7.579340 2.482163 9.421166 8.950480 28 C 10.333324 10.154641 3.780303 11.690225 11.532440 29 C 9.441896 8.747791 3.762206 10.724989 10.108050 30 C 10.475493 9.975554 4.273354 11.797208 11.348792 31 C 11.820537 11.192679 5.702031 13.127588 12.555861 32 H 2.739586 3.859269 4.308074 3.971507 4.827073 33 H 4.139602 4.492998 3.631140 5.471920 5.749696 34 H 2.892966 4.122564 4.802149 4.169522 5.117146 35 H 4.546714 3.838396 4.097513 5.563383 4.985666 36 H 3.343468 3.005623 5.347307 4.124072 3.843393 37 H 4.526970 4.632942 4.296801 5.487939 5.575471 38 H 4.025484 2.905535 4.927322 5.081366 4.226342 39 H 3.352607 1.084100 6.612008 3.867693 2.148304 40 H 2.152983 3.867010 8.659292 1.083413 3.411822 41 H 3.843315 2.165735 8.923264 3.401521 1.084121 42 H 3.698689 4.788335 7.112273 4.386507 5.353739 43 H 7.586910 8.339735 2.220260 8.929330 9.593587 44 H 5.801035 4.896645 7.943388 6.372868 5.539832 45 H 9.262828 9.553584 2.744415 10.630199 10.893248 46 H 7.356410 6.618213 2.670174 8.611996 7.977880 47 H 11.265492 11.185368 4.655628 12.631260 12.561953 48 H 9.779392 8.828181 4.629665 11.007526 10.154885 21 22 23 24 25 21 C 0.000000 22 C 6.888797 0.000000 23 C 5.067128 8.857166 0.000000 24 C 7.820695 2.538439 9.805949 0.000000 25 C 2.090165 7.663865 5.635648 7.931147 0.000000 26 C 8.882305 3.027761 11.109930 1.403598 9.066248 27 C 7.962122 3.775485 9.762737 1.402980 7.715837 28 C 9.915110 4.410872 12.213860 2.425854 9.884875 29 C 9.096863 4.957726 10.996756 2.426479 8.657473 30 C 10.017099 5.218429 12.168137 2.803487 9.703231 31 C 11.240853 6.623435 13.437834 4.232185 10.776326 32 H 4.946495 4.212149 4.845690 5.688677 6.036782 33 H 3.202724 3.828035 6.132428 4.657962 3.870625 34 H 2.648213 4.623624 5.108507 6.064544 4.137825 35 H 6.404056 4.869086 5.719957 4.902422 6.523167 36 H 6.144682 5.779843 4.309823 6.399557 6.580455 37 H 7.004879 4.630550 5.929266 5.359205 7.590560 38 H 3.672384 5.664473 5.129416 5.617251 3.135910 39 H 4.679696 7.282009 3.373028 7.422136 4.278006 40 H 5.048444 8.521915 2.162691 9.988940 6.338155 41 H 5.769118 9.438093 2.145496 9.839546 5.542875 42 H 1.081122 6.963739 5.156246 8.217177 3.149737 43 H 7.626176 1.080661 9.829390 2.948126 8.469564 44 H 3.135853 8.478378 6.229733 8.488224 1.081460 45 H 9.051129 2.731915 11.355760 2.165022 9.462274 46 H 7.341136 4.040414 8.855843 2.147207 6.987017 47 H 10.777637 5.070757 13.205194 3.408811 10.808065 48 H 9.409051 5.899205 11.147345 3.409720 8.741149 26 27 28 29 30 26 C 0.000000 27 C 2.414727 0.000000 28 C 1.385096 2.789165 0.000000 29 C 2.790008 1.385956 2.427649 0.000000 30 C 2.412500 2.411916 1.403113 1.402090 0.000000 31 C 3.718316 3.718630 2.452897 2.452868 1.428698 32 H 6.807298 6.144715 8.076190 7.523987 8.394937 33 H 5.747262 4.958687 6.848192 6.198996 7.047775 34 H 7.100330 6.514721 8.318259 7.822909 8.642760 35 H 6.233492 4.702236 7.176724 5.888677 7.033711 36 H 7.687481 6.377415 8.749585 7.618359 8.724520 37 H 6.508309 5.565962 7.609654 6.817135 7.749337 38 H 6.948145 5.264442 7.802385 6.341937 7.543048 39 H 8.811826 7.021965 9.698130 8.097918 9.385326 40 H 11.159533 10.245473 12.396323 11.576765 12.593070 41 H 11.221349 9.490788 12.155118 10.570189 11.863729 42 H 9.210622 8.519982 10.323905 9.710813 10.556574 43 H 2.921405 4.320566 4.256458 5.321026 5.298974 44 H 9.622173 8.121481 10.328127 8.940102 10.019355 45 H 1.084875 3.404524 2.130699 3.874771 3.388992 46 H 3.393599 1.084169 3.873266 2.147150 3.398061 47 H 2.146833 3.873872 1.084718 3.410349 2.159631 48 H 3.874829 2.148360 3.410442 1.084829 2.158522 31 32 33 34 35 31 C 0.000000 32 H 9.795380 0.000000 33 H 8.365098 3.248869 0.000000 34 H 10.003429 2.604812 1.778843 0.000000 35 H 8.276109 3.059394 4.267184 4.749210 0.000000 36 H 10.004721 2.496504 4.716559 4.525141 1.776150 37 H 9.059481 2.474545 4.854112 4.877548 1.774197 38 H 8.710186 4.033861 2.597405 3.459594 3.491817 39 H 10.533713 4.319049 4.530690 4.581631 3.537645 40 H 13.950232 4.496006 6.149423 4.650650 6.432976 41 H 13.007667 5.806791 6.602849 6.116745 5.546818 42 H 11.826658 4.909433 3.587175 2.548616 6.838518 43 H 6.633295 5.144787 4.667128 5.404841 5.925753 44 H 10.994603 6.968394 4.764621 5.189949 7.118013 45 H 4.581597 6.837331 5.945057 7.118728 6.695234 46 H 4.597091 5.580156 4.473867 6.008049 3.850147 47 H 2.675924 8.952563 7.734419 9.157355 8.194322 48 H 2.675883 8.054306 6.691739 8.346156 6.108038 36 37 38 39 40 36 H 0.000000 37 H 1.772294 0.000000 38 H 3.994404 4.821818 0.000000 39 H 3.168790 4.707594 2.418462 0.000000 40 H 4.925163 6.131041 6.059556 4.951013 0.000000 41 H 4.516167 6.283406 4.774710 2.498685 4.300494 42 H 6.407026 7.180648 4.503284 5.345504 4.682717 43 H 6.815053 5.591312 6.658562 8.342817 9.363034 44 H 7.266369 8.336775 3.660657 4.665011 7.159183 45 H 7.993802 6.715289 7.472307 9.316860 11.198487 46 H 5.551935 4.960932 4.355487 6.004350 9.488825 47 H 9.732956 8.520248 8.832028 10.755498 13.299432 48 H 7.867705 7.234187 6.430316 8.072316 11.917183 41 42 43 44 45 41 H 0.000000 42 H 6.225471 0.000000 43 H 10.483860 7.629495 0.000000 44 H 5.814704 4.166844 9.285791 0.000000 45 H 11.660578 9.257191 2.261174 10.101390 0.000000 46 H 8.471670 7.963326 4.792143 7.367587 4.297656 47 H 13.206339 11.139198 4.705405 11.258589 2.453023 48 H 10.512602 10.112420 6.342392 8.903664 4.959567 46 47 48 46 H 0.000000 47 H 4.957980 0.000000 48 H 2.479671 4.306252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737737 0.0625074 0.0595219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1343175628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.001010 -0.000048 -0.000982 Rot= 1.000000 -0.000091 -0.000010 -0.000045 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1449 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 597. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20940938 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027208 -0.000011377 -0.000080475 2 9 -0.000023909 -0.000014375 -0.000001421 3 9 0.000021222 0.000019504 0.000011147 4 8 0.000057980 0.000079541 -0.000010454 5 7 -0.000026856 -0.000009530 0.000127247 6 7 -0.000055424 -0.000068050 0.000027998 7 7 -0.000304558 0.000032798 -0.000134838 8 7 0.000277590 -0.000178178 -0.000052117 9 7 0.000003109 0.000002532 -0.000021775 10 6 -0.000033899 0.000086910 0.000020779 11 6 0.000002899 -0.000116411 0.000039011 12 6 0.000106856 0.000036822 0.000116024 13 6 -0.000040599 0.000021089 -0.000032667 14 6 -0.000010435 -0.000104031 -0.000067558 15 6 -0.000102862 0.000100160 0.000068519 16 6 -0.000071417 -0.000030302 0.000043699 17 6 -0.000039675 0.000040286 -0.000035968 18 6 -0.000015807 -0.000018257 0.000089753 19 6 0.000078330 0.000013468 0.000079604 20 6 -0.000006727 -0.000004086 0.000001944 21 6 -0.000151891 -0.000255094 0.000291609 22 6 0.000078576 0.000026005 0.000000039 23 6 -0.000020819 -0.000016699 -0.000067344 24 6 0.000055720 -0.000045290 0.000077953 25 6 0.000156286 0.000349867 -0.000262707 26 6 0.000075970 0.000016958 0.000042542 27 6 0.000053279 0.000067663 -0.000216764 28 6 -0.000036041 -0.000056912 0.000126557 29 6 -0.000068796 -0.000004154 -0.000024781 30 6 -0.000004642 0.000025167 -0.000101039 31 6 -0.000057260 -0.000011833 0.000058516 32 1 0.000043874 0.000000748 -0.000018874 33 1 -0.000004158 0.000020826 0.000034058 34 1 -0.000006600 0.000004718 -0.000047105 35 1 -0.000000631 -0.000006464 -0.000001425 36 1 0.000046634 -0.000017546 0.000001332 37 1 -0.000011333 0.000010201 -0.000018982 38 1 -0.000035707 0.000027420 -0.000053166 39 1 -0.000006157 0.000021511 0.000009654 40 1 -0.000016197 -0.000008787 0.000008702 41 1 -0.000010134 0.000005901 -0.000023024 42 1 -0.000006824 -0.000044512 0.000015665 43 1 0.000041183 -0.000018215 0.000009232 44 1 0.000011913 0.000010895 -0.000040312 45 1 0.000007155 0.000007550 0.000011537 46 1 0.000044251 0.000012263 0.000003851 47 1 0.000000428 -0.000012891 0.000033076 48 1 -0.000021103 0.000012193 -0.000037254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349867 RMS 0.000080904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338689 RMS 0.000060546 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.70D-06 DEPred=-1.04D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 4.2426D-01 1.1748D-01 Trust test= 7.42D-01 RLast= 3.92D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00315 0.00365 0.00630 0.00696 0.00781 Eigenvalues --- 0.00969 0.01143 0.01277 0.01478 0.01663 Eigenvalues --- 0.01692 0.01693 0.01706 0.01781 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02345 0.02472 0.02508 Eigenvalues --- 0.02554 0.02710 0.02988 0.03841 0.04781 Eigenvalues --- 0.04926 0.05143 0.05512 0.05595 0.05666 Eigenvalues --- 0.05820 0.06602 0.07563 0.09276 0.12789 Eigenvalues --- 0.14302 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16051 0.16158 0.16840 Eigenvalues --- 0.17136 0.18766 0.18899 0.21862 0.22264 Eigenvalues --- 0.22525 0.22912 0.23304 0.23579 0.23748 Eigenvalues --- 0.24135 0.24516 0.24669 0.24896 0.24983 Eigenvalues --- 0.24997 0.25000 0.25000 0.25103 0.25534 Eigenvalues --- 0.26058 0.27435 0.29021 0.29146 0.29292 Eigenvalues --- 0.30635 0.31662 0.32975 0.33163 0.34420 Eigenvalues --- 0.34443 0.34507 0.34536 0.34786 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35477 0.35486 Eigenvalues --- 0.35525 0.35606 0.35770 0.35827 0.35916 Eigenvalues --- 0.36177 0.39583 0.41025 0.41571 0.42285 Eigenvalues --- 0.42811 0.42941 0.44368 0.45250 0.46034 Eigenvalues --- 0.46393 0.46618 0.47300 0.47364 0.47532 Eigenvalues --- 0.47813 0.48014 0.48403 0.49367 0.51888 Eigenvalues --- 0.52852 0.52958 0.55314 0.56496 0.60321 Eigenvalues --- 0.62082 0.64733 1.25706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.53157216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13464 0.20756 -0.05338 -0.16950 -0.04794 RFO-DIIS coefs: -0.07138 Iteration 1 RMS(Cart)= 0.00607167 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30709 -0.00001 -0.00071 0.00033 -0.00038 3.30670 R2 3.23540 0.00003 -0.00034 0.00041 0.00007 3.23548 R3 2.55520 -0.00001 -0.00040 0.00030 -0.00011 2.55509 R4 2.53426 -0.00003 0.00054 -0.00044 0.00011 2.53437 R5 2.65677 0.00010 0.00032 -0.00004 0.00028 2.65705 R6 1.84678 0.00004 0.00006 0.00003 0.00009 1.84687 R7 2.55369 0.00027 -0.00030 0.00059 0.00029 2.55398 R8 2.73962 -0.00003 0.00036 -0.00021 0.00014 2.73976 R9 2.53618 -0.00010 -0.00019 -0.00003 -0.00022 2.53597 R10 2.45482 0.00000 0.00038 -0.00031 0.00007 2.45489 R11 2.60292 0.00011 -0.00018 0.00016 -0.00002 2.60291 R12 2.50155 -0.00009 0.00006 -0.00013 -0.00007 2.50148 R13 2.50275 0.00014 0.00013 0.00005 0.00019 2.50294 R14 2.55773 0.00010 -0.00007 0.00005 -0.00002 2.55770 R15 2.19848 0.00001 0.00003 -0.00007 -0.00004 2.19844 R16 2.95122 0.00023 -0.00111 0.00131 0.00020 2.95142 R17 2.92397 -0.00001 -0.00032 0.00020 -0.00012 2.92385 R18 2.90054 0.00013 -0.00022 0.00021 -0.00001 2.90053 R19 2.89325 0.00014 -0.00019 0.00032 0.00014 2.89339 R20 2.84555 0.00007 -0.00010 0.00022 0.00013 2.84568 R21 2.06779 -0.00004 0.00010 -0.00007 0.00002 2.06782 R22 2.06537 0.00000 0.00004 -0.00002 0.00002 2.06539 R23 2.05952 -0.00004 0.00003 0.00001 0.00004 2.05956 R24 2.63781 0.00008 0.00016 -0.00003 0.00013 2.63794 R25 2.64004 0.00006 -0.00023 0.00011 -0.00011 2.63993 R26 2.06168 -0.00000 0.00006 -0.00011 -0.00005 2.06163 R27 2.06552 -0.00004 0.00001 -0.00002 -0.00001 2.06551 R28 2.06574 -0.00002 0.00004 -0.00004 0.00000 2.06575 R29 2.61807 -0.00005 0.00016 -0.00018 -0.00002 2.61805 R30 2.63007 0.00001 0.00016 -0.00006 0.00010 2.63017 R31 2.04865 -0.00000 -0.00001 0.00001 0.00001 2.04866 R32 2.59607 -0.00006 0.00019 -0.00019 0.00000 2.59607 R33 2.77802 0.00006 -0.00013 0.00019 0.00006 2.77808 R34 2.62112 0.00007 -0.00020 0.00022 0.00002 2.62114 R35 2.04735 0.00002 -0.00004 0.00004 0.00000 2.04736 R36 2.61974 -0.00000 -0.00016 0.00006 -0.00009 2.61965 R37 2.04869 0.00003 -0.00008 0.00008 -0.00001 2.04869 R38 2.04302 0.00003 -0.00006 0.00013 0.00007 2.04310 R39 2.04215 0.00004 -0.00007 0.00009 0.00002 2.04217 R40 2.65241 0.00004 0.00007 -0.00008 -0.00000 2.65241 R41 2.65125 0.00020 -0.00035 0.00039 0.00004 2.65129 R42 2.04366 0.00004 -0.00007 0.00015 0.00008 2.04374 R43 2.61745 -0.00010 0.00013 -0.00022 -0.00009 2.61736 R44 2.05012 0.00001 -0.00006 0.00011 0.00006 2.05017 R45 2.61908 -0.00009 0.00021 -0.00021 -0.00000 2.61907 R46 2.04878 -0.00004 0.00007 -0.00008 -0.00001 2.04877 R47 2.65150 0.00014 -0.00018 0.00023 0.00005 2.65155 R48 2.04982 0.00002 -0.00006 0.00008 0.00003 2.04985 R49 2.64957 0.00004 -0.00005 0.00002 -0.00003 2.64953 R50 2.05003 0.00004 -0.00010 0.00014 0.00004 2.05006 R51 2.69985 -0.00007 0.00007 -0.00004 0.00003 2.69988 A1 1.56300 0.00009 0.00002 0.00022 0.00024 1.56323 A2 1.87020 0.00005 -0.00087 0.00085 -0.00002 1.87018 A3 2.09722 0.00003 0.00004 0.00018 0.00021 2.09743 A4 1.91013 0.00004 0.00017 -0.00015 0.00001 1.91014 A5 2.27529 -0.00008 -0.00020 -0.00001 -0.00021 2.27507 A6 1.95652 0.00005 -0.00043 0.00053 0.00009 1.95662 A7 1.79315 0.00017 -0.00076 0.00125 0.00049 1.79364 A8 1.79092 0.00034 -0.00117 0.00199 0.00082 1.79174 A9 1.87350 0.00006 -0.00066 0.00089 0.00023 1.87373 A10 1.90514 -0.00003 -0.00046 0.00013 -0.00032 1.90481 A11 1.93117 -0.00002 0.00026 -0.00018 0.00008 1.93125 A12 1.91902 -0.00004 0.00000 0.00017 0.00017 1.91919 A13 1.90833 0.00002 0.00061 -0.00053 0.00009 1.90841 A14 1.92599 0.00001 0.00021 -0.00044 -0.00023 1.92577 A15 1.94215 0.00009 0.00020 0.00005 0.00025 1.94239 A16 1.97225 -0.00002 -0.00037 0.00050 0.00013 1.97237 A17 1.85471 -0.00002 0.00023 -0.00017 0.00006 1.85477 A18 1.91980 -0.00002 -0.00001 0.00023 0.00021 1.92002 A19 1.89890 -0.00001 -0.00011 -0.00009 -0.00020 1.89870 A20 1.87230 -0.00001 0.00008 -0.00057 -0.00050 1.87180 A21 1.94721 -0.00008 -0.00028 0.00014 -0.00014 1.94707 A22 1.89166 0.00002 0.00012 -0.00005 0.00008 1.89174 A23 1.87754 0.00001 -0.00011 0.00002 -0.00008 1.87746 A24 1.89571 0.00003 0.00025 -0.00018 0.00006 1.89578 A25 1.94545 0.00003 0.00022 -0.00017 0.00005 1.94550 A26 1.90524 -0.00001 -0.00021 0.00025 0.00003 1.90527 A27 2.14836 -0.00000 -0.00026 -0.00006 -0.00033 2.14803 A28 2.10578 0.00001 0.00017 0.00004 0.00021 2.10599 A29 2.02903 -0.00001 0.00009 0.00003 0.00012 2.02914 A30 1.92614 0.00000 0.00053 -0.00056 -0.00003 1.92611 A31 1.93093 0.00004 -0.00005 0.00014 0.00009 1.93101 A32 1.91972 0.00001 -0.00008 0.00014 0.00006 1.91978 A33 1.89942 -0.00001 -0.00016 0.00013 -0.00003 1.89939 A34 1.89620 -0.00001 -0.00019 0.00016 -0.00004 1.89617 A35 1.89064 -0.00002 -0.00005 0.00001 -0.00005 1.89059 A36 1.98193 -0.00009 0.00034 -0.00048 -0.00015 1.98178 A37 2.10825 0.00004 -0.00035 0.00039 0.00003 2.10828 A38 2.19265 0.00006 0.00004 0.00005 0.00009 2.19273 A39 2.08296 0.00004 0.00003 -0.00004 -0.00000 2.08296 A40 2.04187 -0.00003 0.00010 0.00002 0.00013 2.04199 A41 2.15836 -0.00000 -0.00014 0.00001 -0.00012 2.15823 A42 2.13454 0.00001 0.00001 -0.00005 -0.00004 2.13451 A43 2.05648 -0.00001 0.00055 -0.00044 0.00010 2.05658 A44 2.09214 -0.00000 -0.00056 0.00049 -0.00007 2.09207 A45 2.00033 0.00001 0.00011 -0.00006 0.00004 2.00037 A46 2.07723 0.00008 -0.00008 0.00015 0.00007 2.07729 A47 2.20562 -0.00009 -0.00003 -0.00008 -0.00011 2.20551 A48 2.04870 0.00001 -0.00008 0.00007 -0.00000 2.04870 A49 2.11031 0.00000 -0.00011 0.00011 -0.00000 2.11031 A50 2.12418 -0.00001 0.00018 -0.00018 0.00000 2.12418 A51 2.06653 -0.00001 -0.00015 0.00009 -0.00006 2.06647 A52 2.12109 0.00001 -0.00021 0.00017 -0.00004 2.12105 A53 2.09557 0.00001 0.00035 -0.00026 0.00009 2.09566 A54 1.92774 -0.00024 0.00060 -0.00110 -0.00050 1.92724 A55 2.14400 0.00009 -0.00005 0.00030 0.00025 2.14425 A56 2.21142 0.00015 -0.00055 0.00079 0.00024 2.21166 A57 1.92298 -0.00006 -0.00002 -0.00021 -0.00023 1.92275 A58 2.10616 0.00005 -0.00028 0.00042 0.00014 2.10630 A59 2.25403 0.00001 0.00030 -0.00021 0.00009 2.25412 A60 2.06907 -0.00001 -0.00015 0.00005 -0.00010 2.06897 A61 2.08491 -0.00001 -0.00010 0.00010 -0.00001 2.08491 A62 2.12920 0.00002 0.00025 -0.00015 0.00010 2.12931 A63 2.12535 -0.00010 0.00024 -0.00028 -0.00004 2.12531 A64 2.08580 0.00007 -0.00001 0.00007 0.00006 2.08586 A65 2.07204 0.00004 -0.00023 0.00021 -0.00002 2.07202 A66 2.00280 -0.00031 0.00117 -0.00198 -0.00082 2.00198 A67 2.12268 0.00013 -0.00053 0.00088 0.00035 2.12303 A68 2.15769 0.00018 -0.00064 0.00111 0.00047 2.15817 A69 2.10993 -0.00003 0.00013 -0.00013 -0.00000 2.10993 A70 2.10106 0.00002 0.00006 -0.00002 0.00004 2.10111 A71 2.07217 0.00000 -0.00018 0.00014 -0.00004 2.07212 A72 2.11054 -0.00001 0.00019 -0.00019 0.00000 2.11054 A73 2.07389 0.00003 0.00019 -0.00013 0.00006 2.07395 A74 2.09876 -0.00002 -0.00038 0.00032 -0.00006 2.09869 A75 2.09128 -0.00002 0.00002 0.00003 0.00005 2.09133 A76 2.09876 -0.00002 -0.00009 0.00003 -0.00006 2.09871 A77 2.09314 0.00004 0.00007 -0.00006 0.00001 2.09315 A78 2.09065 -0.00005 -0.00001 0.00003 0.00002 2.09066 A79 2.09986 0.00000 -0.00008 0.00003 -0.00005 2.09980 A80 2.09268 0.00005 0.00009 -0.00006 0.00003 2.09271 A81 2.09193 0.00007 -0.00009 0.00004 -0.00005 2.09189 A82 2.09502 -0.00003 0.00013 -0.00010 0.00004 2.09506 A83 2.09623 -0.00003 -0.00004 0.00005 0.00001 2.09624 A84 3.14110 0.00003 0.00001 0.00136 0.00137 3.14247 A85 3.14106 0.00001 -0.00003 0.00051 0.00048 3.14154 D1 0.00625 0.00002 -0.00003 0.00077 0.00074 0.00698 D2 3.12035 -0.00002 0.00063 -0.00094 -0.00031 3.12004 D3 -0.00403 -0.00001 -0.00022 -0.00023 -0.00046 -0.00449 D4 3.13116 0.00001 -0.00024 0.00044 0.00021 3.13137 D5 -2.79772 -0.00000 -0.00161 -0.00146 -0.00307 -2.80079 D6 -0.71836 -0.00004 -0.00224 -0.00068 -0.00292 -0.72128 D7 1.40438 -0.00006 -0.00210 -0.00126 -0.00336 1.40101 D8 3.10740 0.00009 0.00033 0.00228 0.00261 3.11001 D9 -0.00215 0.00010 0.00039 0.00184 0.00222 0.00007 D10 -0.98895 0.00004 0.00330 0.00055 0.00385 -0.98510 D11 1.09748 0.00004 0.00351 0.00038 0.00390 1.10138 D12 -3.12776 0.00004 0.00327 0.00066 0.00393 -3.12383 D13 2.11299 0.00003 0.00324 0.00110 0.00434 2.11732 D14 -2.08376 0.00003 0.00345 0.00093 0.00438 -2.07938 D15 -0.02583 0.00003 0.00321 0.00121 0.00442 -0.02141 D16 -0.00310 -0.00009 -0.00036 -0.00163 -0.00199 -0.00509 D17 -3.13748 -0.00003 -0.00019 -0.00072 -0.00091 -3.13839 D18 -3.10833 -0.00008 -0.00031 -0.00213 -0.00244 -3.11077 D19 0.04047 -0.00002 -0.00013 -0.00123 -0.00136 0.03911 D20 -0.00657 -0.00001 0.00028 -0.00107 -0.00080 -0.00737 D21 -3.11911 0.00002 -0.00041 0.00072 0.00031 -3.11880 D22 0.00342 0.00000 -0.00046 0.00091 0.00044 0.00386 D23 -3.13349 -0.00000 -0.00014 0.00011 -0.00003 -3.13352 D24 0.00683 -0.00008 -0.00029 -0.00152 -0.00182 0.00501 D25 -3.14070 -0.00002 -0.00012 -0.00024 -0.00036 -3.14106 D26 0.00674 0.00004 0.00016 0.00065 0.00081 0.00756 D27 3.14078 -0.00002 -0.00001 -0.00030 -0.00032 3.14046 D28 -0.00863 0.00002 0.00009 0.00059 0.00068 -0.00796 D29 3.13903 -0.00004 -0.00009 -0.00072 -0.00081 3.13822 D30 -0.92659 -0.00000 0.00383 0.00001 0.00384 -0.92275 D31 1.24341 0.00002 0.00368 0.00073 0.00441 1.24782 D32 -2.99107 -0.00002 0.00371 0.00020 0.00391 -2.98716 D33 -2.99701 0.00002 0.00476 -0.00076 0.00400 -2.99301 D34 -0.82701 0.00005 0.00461 -0.00004 0.00457 -0.82244 D35 1.22169 0.00000 0.00464 -0.00057 0.00407 1.22576 D36 1.16910 0.00003 0.00410 0.00002 0.00412 1.17321 D37 -2.94409 0.00005 0.00395 0.00073 0.00469 -2.93940 D38 -0.89538 0.00001 0.00399 0.00020 0.00419 -0.89119 D39 1.15578 -0.00001 0.00075 -0.00033 0.00042 1.15620 D40 -0.92825 -0.00000 0.00061 -0.00024 0.00037 -0.92788 D41 -3.02801 -0.00003 0.00057 -0.00032 0.00025 -3.02776 D42 -3.07655 0.00002 -0.00032 0.00092 0.00060 -3.07594 D43 1.12260 0.00003 -0.00046 0.00101 0.00055 1.12316 D44 -0.97716 0.00000 -0.00049 0.00093 0.00044 -0.97672 D45 -0.97008 0.00003 0.00058 0.00009 0.00067 -0.96941 D46 -3.05412 0.00003 0.00044 0.00018 0.00062 -3.05350 D47 1.12931 0.00001 0.00041 0.00010 0.00051 1.12981 D48 -3.09841 0.00002 -0.00303 0.00096 -0.00207 -3.10049 D49 0.04905 0.00001 -0.00250 0.00016 -0.00233 0.04672 D50 1.12484 -0.00006 -0.00276 0.00030 -0.00246 1.12238 D51 -2.01088 -0.00007 -0.00222 -0.00049 -0.00272 -2.01360 D52 -0.98801 -0.00002 -0.00329 0.00072 -0.00258 -0.99059 D53 2.15945 -0.00003 -0.00276 -0.00008 -0.00283 2.15662 D54 1.12635 0.00001 -0.00124 0.00140 0.00016 1.12651 D55 -0.97682 -0.00000 -0.00134 0.00151 0.00017 -0.97665 D56 -3.06489 0.00000 -0.00119 0.00133 0.00013 -3.06475 D57 -1.07296 -0.00002 -0.00089 0.00054 -0.00034 -1.07331 D58 3.10705 -0.00002 -0.00100 0.00066 -0.00034 3.10671 D59 1.01898 -0.00002 -0.00085 0.00048 -0.00037 1.01861 D60 -3.11915 0.00002 -0.00091 0.00116 0.00025 -3.11890 D61 1.06086 0.00001 -0.00102 0.00127 0.00026 1.06112 D62 -1.02721 0.00002 -0.00087 0.00109 0.00022 -1.02698 D63 1.93552 -0.00004 -0.00165 -0.00002 -0.00167 1.93385 D64 -1.23708 -0.00008 -0.00091 -0.00195 -0.00285 -1.23993 D65 -2.16551 0.00004 -0.00168 0.00059 -0.00109 -2.16659 D66 0.94508 0.00000 -0.00093 -0.00134 -0.00227 0.94281 D67 -0.10283 0.00001 -0.00177 0.00027 -0.00150 -0.10432 D68 3.00776 -0.00003 -0.00102 -0.00166 -0.00268 3.00508 D69 -0.00058 -0.00001 -0.00048 0.00027 -0.00021 -0.00079 D70 -3.14108 -0.00001 0.00007 -0.00029 -0.00022 -3.14130 D71 3.13538 0.00000 -0.00100 0.00103 0.00004 3.13542 D72 -0.00511 0.00001 -0.00045 0.00048 0.00003 -0.00509 D73 3.14067 0.00000 0.00010 -0.00003 0.00007 3.14073 D74 0.00742 -0.00000 0.00023 -0.00010 0.00013 0.00755 D75 0.00456 -0.00001 0.00061 -0.00078 -0.00017 0.00438 D76 -3.12869 -0.00001 0.00073 -0.00085 -0.00011 -3.12880 D77 -3.13845 0.00001 0.00056 -0.00046 0.00010 -3.13835 D78 0.00321 0.00000 0.00040 -0.00039 0.00001 0.00322 D79 0.00207 0.00000 0.00002 0.00008 0.00011 0.00217 D80 -3.13946 -0.00000 -0.00014 0.00016 0.00002 -3.13944 D81 -0.00108 0.00001 -0.00034 0.00051 0.00017 -0.00090 D82 -3.14104 0.00000 -0.00007 0.00008 0.00001 -3.14103 D83 3.13200 0.00001 -0.00046 0.00057 0.00011 3.13212 D84 -0.00796 0.00001 -0.00020 0.00014 -0.00005 -0.00801 D85 0.00134 0.00001 0.00043 -0.00031 0.00012 0.00146 D86 -3.13315 -0.00002 0.00045 -0.00106 -0.00062 -3.13377 D87 3.13785 0.00002 0.00008 0.00055 0.00063 3.13848 D88 0.00336 -0.00001 0.00010 -0.00020 -0.00011 0.00325 D89 -3.03632 -0.00002 -0.00178 -0.00094 -0.00271 -3.03903 D90 0.10553 -0.00002 -0.00191 -0.00061 -0.00253 0.10300 D91 0.11056 -0.00003 -0.00141 -0.00183 -0.00324 0.10732 D92 -3.03078 -0.00003 -0.00155 -0.00151 -0.00306 -3.03383 D93 3.14152 0.00001 -0.00015 0.00037 0.00022 -3.14145 D94 0.00179 -0.00001 0.00028 -0.00039 -0.00011 0.00169 D95 -0.00014 0.00001 0.00001 0.00030 0.00031 0.00017 D96 -3.13987 -0.00000 0.00044 -0.00046 -0.00002 -3.13988 D97 3.14121 -0.00001 0.00031 -0.00066 -0.00036 3.14086 D98 -0.00226 0.00000 -0.00013 0.00010 -0.00003 -0.00229 D99 -0.00198 -0.00001 0.00005 -0.00024 -0.00019 -0.00218 D100 3.13773 0.00001 -0.00039 0.00053 0.00013 3.13786 D101 -3.13617 -0.00000 -0.00017 0.00016 -0.00001 -3.13619 D102 0.01323 -0.00000 -0.00027 0.00008 -0.00019 0.01304 D103 0.00517 -0.00000 -0.00003 -0.00017 -0.00020 0.00497 D104 -3.12861 -0.00001 -0.00013 -0.00025 -0.00038 -3.12899 D105 3.13732 -0.00000 0.00016 -0.00018 -0.00002 3.13730 D106 -0.00225 0.00000 0.00016 -0.00017 -0.00001 -0.00226 D107 -0.00403 0.00000 0.00002 0.00014 0.00016 -0.00387 D108 3.13959 0.00000 0.00003 0.00014 0.00017 3.13976 D109 -0.00281 0.00000 0.00001 0.00011 0.00012 -0.00269 D110 -3.14050 -0.00000 -0.00000 -0.00003 -0.00003 -3.14053 D111 3.13110 0.00001 0.00011 0.00018 0.00029 3.13139 D112 -0.00659 0.00000 0.00010 0.00005 0.00015 -0.00645 D113 0.00055 -0.00000 0.00001 -0.00005 -0.00004 0.00051 D114 -3.13968 -0.00000 -0.00006 0.00003 -0.00003 -3.13971 D115 3.14009 -0.00000 0.00001 -0.00006 -0.00005 3.14004 D116 -0.00014 -0.00000 -0.00006 0.00002 -0.00004 -0.00018 D117 -0.00077 0.00000 0.00002 -0.00001 0.00001 -0.00076 D118 -3.14073 -0.00000 0.00009 -0.00021 -0.00011 -3.14084 D119 3.13694 0.00000 0.00003 0.00012 0.00015 3.13709 D120 -0.00302 0.00000 0.00011 -0.00008 0.00003 -0.00299 D121 0.00189 -0.00000 -0.00003 -0.00001 -0.00005 0.00184 D122 -3.14134 0.00000 -0.00011 0.00018 0.00007 -3.14126 D123 -3.14106 -0.00000 0.00003 -0.00009 -0.00006 -3.14112 D124 -0.00110 0.00000 -0.00004 0.00010 0.00006 -0.00104 Item Value Threshold Converged? Maximum Force 0.000339 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.022862 0.000006 NO RMS Displacement 0.006072 0.000004 NO Predicted change in Energy=-2.744903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751779 -1.709567 2.574119 2 9 0 -3.567760 -1.128794 1.740780 3 9 0 -7.010808 -1.117680 -1.427635 4 8 0 -0.871494 0.273169 -1.263290 5 7 0 -2.121983 2.044923 0.709840 6 7 0 1.548373 -1.020990 0.238077 7 7 0 -1.808687 2.737736 -0.407490 8 7 0 -3.477850 3.764592 0.706619 9 7 0 8.647646 0.960550 -1.666972 10 6 0 -1.559579 -0.215249 -0.138581 11 6 0 -0.888281 -1.565492 0.268228 12 6 0 -1.433376 0.806462 1.016455 13 6 0 -3.037042 -0.462485 -0.473069 14 6 0 -0.808365 -2.527016 -0.920636 15 6 0 0.477097 -1.384115 0.876903 16 6 0 -3.968024 -0.903073 0.469164 17 6 0 -3.518343 -0.257106 -1.768349 18 6 0 2.651100 -0.970554 1.061894 19 6 0 -5.303841 -1.130384 0.180575 20 6 0 -4.850577 -0.471595 -2.109412 21 6 0 -3.118590 2.668268 1.357233 22 6 0 2.404602 -1.312458 2.369418 23 6 0 -5.722259 -0.905126 -1.122532 24 6 0 3.946142 -0.565789 0.496019 25 6 0 -2.651893 3.757296 -0.365596 26 6 0 5.128793 -0.610580 1.250612 27 6 0 4.010904 -0.120967 -0.833021 28 6 0 6.338245 -0.218822 0.700968 29 6 0 5.215387 0.272435 -1.394556 30 6 0 6.388848 0.226744 -0.628586 31 6 0 7.634127 0.631065 -1.200452 32 1 0 -1.529856 -2.007599 1.036530 33 1 0 -0.374646 1.029711 1.170759 34 1 0 -1.855316 0.415929 1.942345 35 1 0 -0.154923 -2.120772 -1.694064 36 1 0 -1.800192 -2.693755 -1.348625 37 1 0 -0.407867 -3.490828 -0.595615 38 1 0 -1.064845 1.229064 -1.326815 39 1 0 -2.814244 0.073516 -2.523473 40 1 0 -5.988912 -1.470718 0.947803 41 1 0 -5.210600 -0.308704 -3.118948 42 1 0 -3.537433 2.299642 2.283297 43 1 0 3.087684 -1.346703 3.206122 44 1 0 -2.661859 4.517270 -1.135002 45 1 0 5.111775 -0.961113 2.277186 46 1 0 3.098763 -0.087285 -1.418061 47 1 0 7.246080 -0.258615 1.293332 48 1 0 5.253700 0.616378 -2.422724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437361 0.000000 3 F 8.753406 4.679055 0.000000 4 O 4.614321 4.273148 6.297035 0.000000 5 N 5.082345 3.636700 6.202537 2.931907 0.000000 6 N 2.562380 5.333344 8.720293 3.128051 4.805611 7 N 5.935021 4.760195 6.554921 2.772150 1.351506 8 N 7.165454 5.002280 6.393231 4.781597 2.189897 9 N 9.352063 12.852793 15.797579 9.552459 11.081967 10 C 3.864466 2.898164 5.673794 1.406053 2.478809 11 C 2.833317 3.088483 6.368816 2.393011 3.840851 12 C 3.678535 2.970768 6.386208 2.407768 1.449819 13 C 5.019535 2.372079 4.138996 2.419759 2.919538 14 C 3.913513 4.080738 6.380719 2.821778 5.028585 15 C 1.749831 4.143953 7.839043 3.024188 4.305976 16 C 5.230469 1.352098 3.591996 3.738107 3.486613 17 C 6.261039 3.616113 3.613030 2.746286 3.659314 18 C 2.537791 6.257808 9.978570 4.400226 5.656798 19 C 6.537204 2.334142 2.345258 4.868307 4.526247 20 C 7.406377 4.111145 2.355598 4.135662 4.661145 21 C 5.968752 3.842727 6.102315 4.201557 1.341977 22 C 1.712140 6.008164 10.154088 5.142332 5.875047 23 C 7.498368 3.590327 1.341128 4.993807 5.002236 24 C 3.978778 7.637089 11.138212 5.196983 6.609363 25 C 7.079089 5.399029 6.625214 4.014327 2.090357 26 C 4.702945 8.725758 12.441867 6.565375 7.740663 27 C 4.975354 8.066990 11.082650 4.917142 6.684594 28 C 6.077797 10.001910 13.547550 7.488704 8.757857 29 C 6.293053 9.430666 12.305014 6.088296 7.836274 30 C 6.766326 10.324022 13.490616 7.288180 8.805192 31 C 8.191010 11.714531 14.750723 8.513379 10.041408 32 H 2.767464 2.328373 6.074940 3.305225 4.108560 33 H 3.277482 3.896159 7.443224 2.596884 2.072749 34 H 3.422545 2.315009 6.347269 3.356244 2.060048 35 H 4.382760 4.942634 6.933999 2.535742 5.196257 36 H 4.782165 3.888165 5.444334 3.110048 5.176475 37 H 3.816396 4.585070 7.065615 3.850767 5.940281 38 H 5.210850 4.608060 6.393109 0.977321 2.435391 39 H 6.471579 4.494128 4.497883 2.324264 3.849673 40 H 6.938217 2.570544 2.609907 5.841065 5.231586 41 H 8.362020 5.195039 2.599179 4.754985 5.453323 42 H 5.878407 3.471227 6.124821 4.877715 2.131700 43 H 2.446947 6.818332 11.113221 6.186656 6.698893 44 H 8.011492 6.400689 7.124020 4.608065 3.131679 45 H 4.433725 8.697711 12.677035 7.061014 7.988746 46 H 4.906896 7.450205 10.161950 3.989588 6.027475 47 H 6.776550 10.858019 14.539619 8.527257 9.664748 48 H 7.116583 9.909518 12.426395 6.243402 8.139680 6 7 8 9 10 6 N 0.000000 7 N 5.080810 0.000000 8 N 6.955878 2.254280 0.000000 9 N 7.612844 10.680804 12.669815 0.000000 10 C 3.232716 2.975649 4.498140 10.387778 0.000000 11 C 2.496933 4.452136 5.942041 10.052850 1.561823 12 C 3.582775 2.428640 3.609211 10.433193 1.547233 13 C 4.673723 3.428494 4.410687 11.831414 1.534896 14 C 3.027365 5.383454 7.025556 10.106249 2.553468 15 C 1.299073 4.885092 6.494597 8.872802 2.558418 16 C 5.522494 4.322817 4.699335 12.930247 2.577413 17 C 5.502806 3.707282 4.722411 12.227193 2.548461 18 C 1.377398 5.983327 7.753184 6.865452 4.443135 19 C 6.853328 5.246358 5.250881 14.227769 3.867664 20 C 6.838062 4.738084 5.268747 13.581193 3.844549 21 C 6.053402 2.198844 1.324496 12.268105 3.603144 22 C 2.315318 6.470478 7.946356 7.773969 4.817537 23 C 7.397754 5.394235 5.494491 14.500735 4.332665 24 C 2.454188 6.696840 8.597221 5.395589 5.553248 25 C 6.390515 1.323728 1.353478 11.713025 4.126234 26 C 3.743404 7.879666 9.670178 4.833536 6.842548 27 C 2.832199 6.497761 8.576100 4.833687 5.614394 28 C 4.878587 8.737414 10.593551 3.511608 7.942322 29 C 4.217278 7.509303 9.601170 3.511141 6.907640 30 C 5.073278 8.576336 10.566498 2.592081 7.975773 31 C 6.468002 9.707398 11.701792 1.163367 9.293441 32 H 3.329627 4.968011 6.100959 10.940767 2.143428 33 H 2.961971 2.732159 4.162317 9.458289 2.160640 34 H 4.068705 3.303737 3.920864 11.119171 2.194560 35 H 2.800697 5.291059 7.172351 9.326333 2.832596 36 H 4.065544 5.512431 6.982035 11.073058 2.768590 37 H 3.259143 6.386915 7.985094 10.147161 3.502104 38 H 3.786891 1.916911 4.048005 9.722155 1.934607 39 H 5.277928 3.547759 4.949536 11.528024 2.710217 40 H 7.583972 6.084585 5.811374 15.065753 4.730266 41 H 7.580282 5.310914 5.850566 13.991790 4.713944 42 H 6.408974 3.228129 2.153031 12.879205 4.012739 43 H 3.359295 7.329070 8.687870 7.744910 5.836461 44 H 7.091102 2.103312 2.150333 11.867525 4.960304 45 H 4.106018 8.293477 9.928777 5.634852 7.134368 46 H 2.453224 5.751961 7.912209 5.652435 4.832556 47 H 5.844540 9.688123 11.468788 3.494874 8.921429 48 H 4.846678 7.644517 9.795101 3.494064 7.233926 11 12 13 14 15 11 C 0.000000 12 C 2.546201 0.000000 13 C 2.526523 2.529952 0.000000 14 C 1.531115 3.905770 3.070766 0.000000 15 C 1.505869 2.909984 3.875694 2.487927 0.000000 16 C 3.156579 3.105878 1.395940 3.814732 4.489627 17 C 3.574458 3.637774 1.396990 3.635257 4.922504 18 C 3.675742 4.454525 5.913477 4.280292 2.220708 19 C 4.437812 4.408012 2.451880 4.834517 5.828250 20 C 4.748639 4.804346 2.442664 4.688009 6.175345 21 C 4.907641 2.534245 3.627434 6.125096 5.438887 22 C 3.914346 4.588072 6.197877 4.756340 2.438855 23 C 5.073228 5.089137 2.797878 5.178575 6.531400 24 C 4.941957 5.576122 7.050863 5.334666 3.584550 25 C 5.643061 3.478832 4.238685 6.572614 6.145608 26 C 6.171071 6.717506 8.347087 6.605822 4.730358 27 C 5.225076 5.824162 7.065391 5.387217 4.123976 28 C 7.363658 7.845305 9.451653 7.683189 5.978454 29 C 6.587685 7.092546 8.336176 6.659363 5.509544 30 C 7.548046 8.014326 9.452334 7.711573 6.309530 31 C 8.922630 9.336222 10.751687 9.018173 7.720067 32 H 1.094242 2.815786 2.633985 2.149615 2.107623 33 H 2.795257 1.092959 3.466580 4.148777 2.576504 34 H 2.768366 1.089872 2.828836 4.237180 3.132966 35 H 2.167196 4.189278 3.542224 1.090969 2.748087 36 H 2.172273 4.240245 2.697213 1.093022 3.442989 37 H 2.164241 4.702886 4.012286 1.093147 2.718402 38 H 3.222558 2.409423 2.734919 3.786675 3.750022 39 H 3.766865 3.869767 2.130983 3.654504 4.951784 40 H 5.146575 5.093444 3.427674 5.607575 6.466977 41 H 5.633375 5.710742 3.427634 5.397514 7.033720 42 H 5.100762 2.874288 3.934119 6.403876 5.627118 43 H 4.948473 5.465413 7.199344 5.796763 3.498832 44 H 6.489579 4.461842 5.037547 7.287206 6.980484 45 H 6.356245 6.895851 8.614856 6.908413 4.860037 46 H 4.574406 5.221679 6.219476 4.633073 3.717763 47 H 8.302205 8.748943 10.435724 8.655714 6.874540 48 H 7.051646 7.522038 8.584958 6.991840 6.140476 16 17 18 19 20 16 C 0.000000 17 C 2.371909 0.000000 18 C 6.645953 6.825051 0.000000 19 C 1.385410 2.783688 8.005208 0.000000 20 C 2.759371 1.391825 8.159737 2.425590 0.000000 21 C 3.776861 4.299637 6.827707 4.537577 4.987599 22 C 6.662501 7.301792 1.373783 8.015253 8.567648 23 C 2.368722 2.386263 8.653851 1.387048 1.386257 24 C 7.921395 7.806484 1.470096 9.272565 9.174934 25 C 4.914068 4.339802 7.246519 5.587535 5.075296 26 C 9.135003 9.165808 2.510808 10.500239 10.530760 27 C 8.122233 7.588342 2.482250 9.423947 8.959797 28 C 10.331559 10.161266 3.780265 11.689308 11.539145 29 C 9.444062 8.757750 3.762278 10.728612 10.118707 30 C 10.475989 9.984268 4.273407 11.798963 11.358046 31 C 11.821637 11.202185 5.702100 13.130154 12.566221 32 H 2.736155 3.858193 4.307726 3.968013 4.825292 33 H 4.140079 4.491892 3.628781 5.472060 5.748687 34 H 2.893711 4.121636 4.796385 4.169802 5.116251 35 H 4.549954 3.845954 4.097813 5.568348 4.994143 36 H 3.348193 3.010892 5.347338 4.130150 3.849888 37 H 4.528239 4.637599 4.296091 5.490421 5.580772 38 H 4.024922 2.902293 4.934825 5.080187 4.223324 39 H 3.352732 1.084102 6.619284 3.867731 2.148312 40 H 2.152976 3.867046 8.655229 1.083415 3.411835 41 H 3.843412 2.165759 8.928819 3.401573 1.084118 42 H 3.705923 4.790946 7.105206 4.393941 5.357238 43 H 7.580947 8.340994 2.220317 8.922915 9.593576 44 H 5.801684 4.891765 7.947962 6.372347 5.534324 45 H 9.258242 9.557244 2.744439 10.625888 10.896344 46 H 7.359796 6.628547 2.670345 8.616696 7.988596 47 H 11.262802 11.191367 4.655563 12.629281 12.567941 48 H 9.783248 8.839679 4.629734 11.013174 10.167510 21 22 23 24 25 21 C 0.000000 22 C 6.883048 0.000000 23 C 5.069268 8.854688 0.000000 24 C 7.817369 2.538401 9.808814 0.000000 25 C 2.090915 7.664911 5.633674 7.935082 0.000000 26 C 8.875896 3.027470 11.111430 1.403595 9.068051 27 C 7.962834 3.775642 9.768991 1.403000 7.723489 28 C 9.909475 4.410590 12.216870 2.425808 9.887854 29 C 9.097666 4.957812 11.004215 2.426496 8.665859 30 C 10.014784 5.218370 12.173907 2.803509 9.709221 31 C 11.238899 6.623381 13.444664 4.232223 10.782973 32 H 4.948804 4.211861 4.842854 5.688367 6.038124 33 H 3.201386 3.827108 6.131863 4.655115 3.871172 34 H 2.647876 4.616992 5.108024 6.059087 4.138340 35 H 6.405360 4.869952 5.727100 4.902364 6.523141 36 H 6.149076 5.780322 4.316586 6.399321 6.580867 37 H 7.006860 4.631058 5.933486 5.357696 7.591038 38 H 3.673321 5.670850 5.127182 5.626208 3.136020 39 H 4.678166 7.286814 3.372969 7.431612 4.272356 40 H 5.053473 8.514524 2.162704 9.986406 6.339782 41 H 5.768454 9.440391 2.145504 9.847842 5.537172 42 H 1.081162 6.954313 5.161751 8.210295 3.150488 43 H 7.619463 1.080669 9.825850 2.948123 8.470580 44 H 3.136661 8.481493 6.226442 8.494905 1.081501 45 H 9.041992 2.731434 11.355065 2.165071 9.461619 46 H 7.345121 4.040780 8.863781 2.147259 6.997037 47 H 10.770196 5.070351 13.207278 3.408762 10.809693 48 H 9.412415 5.899355 11.156932 3.409735 8.751888 26 27 28 29 30 26 C 0.000000 27 C 2.414730 0.000000 28 C 1.385048 2.789124 0.000000 29 C 2.790005 1.385954 2.427625 0.000000 30 C 2.412517 2.411911 1.403141 1.402073 0.000000 31 C 3.718346 3.718642 2.452961 2.452874 1.428714 32 H 6.806989 6.144479 8.075849 7.523765 8.394687 33 H 5.743236 4.957039 6.844153 6.196997 7.044661 34 H 7.092953 6.511793 8.311339 7.819868 8.637807 35 H 6.234537 4.700503 7.177382 5.887052 7.033279 36 H 7.688074 6.376043 8.749873 7.617004 8.723998 37 H 6.508378 5.562181 7.609019 6.813329 7.747049 38 H 6.956189 5.275381 7.811147 6.353035 7.553126 39 H 8.820631 7.034067 9.708271 8.111042 9.397392 40 H 11.155038 10.246437 12.393020 11.578495 12.592669 41 H 11.228856 9.502465 12.164524 10.583593 11.875849 42 H 9.199961 8.517522 10.313846 9.708142 10.550214 43 H 2.920962 4.320815 4.256061 5.321181 5.298906 44 H 9.627058 8.132048 10.334564 8.951927 10.028977 45 H 1.084904 3.404578 2.130654 3.874799 3.389016 46 H 3.393623 1.084162 3.873220 2.147103 3.398021 47 H 2.146768 3.873847 1.084732 3.410347 2.159673 48 H 3.874846 2.148342 3.410462 1.084847 2.158543 31 32 33 34 35 31 C 0.000000 32 H 9.795163 0.000000 33 H 8.361937 3.252350 0.000000 34 H 9.998648 2.607664 1.778892 0.000000 35 H 8.275600 3.059313 4.263922 4.748647 0.000000 36 H 10.004137 2.496569 4.716320 4.528096 1.776105 37 H 9.057013 2.474414 4.853499 4.878431 1.774155 38 H 8.720418 4.034553 2.598845 3.460265 3.490592 39 H 10.546549 4.319063 4.529161 4.580427 3.546097 40 H 13.950615 4.492137 6.149946 4.651362 6.437193 41 H 13.021167 5.805352 6.601469 6.115530 5.556415 42 H 11.820507 4.912954 3.585204 2.548360 6.841113 43 H 6.633220 5.144471 4.666665 5.397893 5.926677 44 H 11.005190 6.969282 4.765601 5.190527 7.117646 45 H 4.581621 6.837077 5.940401 7.109762 6.697293 46 H 4.597054 5.580030 4.473727 6.007365 3.846780 47 H 2.676017 8.952204 7.729830 9.149406 8.195548 48 H 2.675930 8.054087 6.690459 8.344585 6.105418 36 37 38 39 40 36 H 0.000000 37 H 1.772263 0.000000 38 H 3.991206 4.821167 0.000000 39 H 3.172752 4.712943 2.414058 0.000000 40 H 4.931001 6.132784 6.058807 4.951053 0.000000 41 H 4.522543 6.289623 4.771137 2.498640 4.300524 42 H 6.414271 7.184139 4.504746 5.346370 4.691365 43 H 6.815541 5.591900 6.665252 8.347336 9.354142 44 H 7.265466 8.336729 3.660539 4.658114 7.159843 45 H 7.995238 6.717059 7.479060 9.324084 11.191613 46 H 5.549619 4.955500 4.367692 6.017594 9.491946 47 H 9.733698 8.520459 8.840240 10.765149 13.294871 48 H 7.865625 7.229163 6.442081 8.086814 11.921105 41 42 43 44 45 41 H 0.000000 42 H 6.227937 0.000000 43 H 10.485488 7.618373 0.000000 44 H 5.807077 4.167646 9.289175 0.000000 45 H 11.665989 9.243449 2.260209 10.103717 0.000000 46 H 8.484547 7.964707 4.792632 7.380163 4.297748 47 H 13.215127 11.126943 4.704781 11.263798 2.452903 48 H 10.528156 10.112568 6.342651 8.918030 4.959615 46 47 48 46 H 0.000000 47 H 4.957948 0.000000 48 H 2.479565 4.306305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740760 0.0624875 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0685529838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000284 -0.000558 0.000660 Rot= 1.000000 0.000024 -0.000016 0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3068 358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3394 2510. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20941221 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017091 0.000015275 0.000045354 2 9 -0.000034895 0.000011770 0.000031569 3 9 0.000057638 0.000010888 0.000011343 4 8 0.000064547 -0.000053830 0.000025641 5 7 -0.000112419 -0.000102068 -0.000161171 6 7 -0.000080301 0.000032453 -0.000004769 7 7 0.000062909 0.000080251 0.000035061 8 7 0.000019894 -0.000034361 0.000052891 9 7 0.000067267 0.000021539 0.000011974 10 6 0.000001970 0.000118084 -0.000067921 11 6 0.000022289 -0.000126902 0.000069810 12 6 0.000053010 0.000040854 0.000070487 13 6 -0.000016241 -0.000043915 0.000020437 14 6 -0.000004093 -0.000042845 -0.000051597 15 6 -0.000021683 -0.000015348 -0.000040336 16 6 -0.000082923 -0.000007992 -0.000038230 17 6 -0.000066282 0.000013889 -0.000063764 18 6 0.000018515 -0.000034288 0.000064809 19 6 0.000095944 -0.000000639 0.000091050 20 6 0.000044018 0.000017732 -0.000000368 21 6 -0.000001097 0.000091594 0.000173517 22 6 0.000019768 -0.000006149 -0.000038997 23 6 -0.000096556 -0.000003772 -0.000054207 24 6 0.000027243 -0.000018253 0.000065252 25 6 -0.000011719 -0.000037999 -0.000056563 26 6 0.000051346 -0.000004754 0.000068884 27 6 0.000055131 0.000057888 -0.000192436 28 6 0.000006142 -0.000039820 0.000106724 29 6 -0.000068069 0.000006245 -0.000054825 30 6 0.000032790 0.000022758 -0.000020035 31 6 -0.000157915 -0.000040070 -0.000023155 32 1 0.000060685 0.000038982 -0.000041811 33 1 -0.000007700 0.000014043 0.000031495 34 1 -0.000013030 0.000010218 -0.000040788 35 1 0.000002345 -0.000005486 -0.000012800 36 1 0.000023632 0.000004151 0.000006311 37 1 -0.000018671 0.000016796 -0.000002813 38 1 -0.000029546 0.000025579 0.000007777 39 1 -0.000009056 0.000003787 0.000006686 40 1 -0.000018628 -0.000007349 0.000006374 41 1 -0.000015919 0.000004510 -0.000021426 42 1 0.000003450 -0.000021202 -0.000015917 43 1 0.000022622 -0.000017046 0.000005132 44 1 0.000009080 -0.000014983 -0.000001459 45 1 0.000008727 0.000013744 -0.000009165 46 1 0.000040356 0.000007707 0.000008500 47 1 -0.000004593 -0.000010664 0.000023020 48 1 -0.000017072 0.000008997 -0.000025543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192436 RMS 0.000051299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174229 RMS 0.000033013 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.83D-06 DEPred=-2.74D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.2426D-01 6.2375D-02 Trust test= 1.03D+00 RLast= 2.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00314 0.00370 0.00399 0.00676 0.00741 Eigenvalues --- 0.00958 0.01141 0.01272 0.01484 0.01641 Eigenvalues --- 0.01689 0.01694 0.01710 0.01784 0.01893 Eigenvalues --- 0.01984 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02171 0.02172 0.02174 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02385 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03455 0.03861 0.04809 Eigenvalues --- 0.04922 0.05135 0.05509 0.05599 0.05679 Eigenvalues --- 0.05821 0.06642 0.07603 0.09341 0.12809 Eigenvalues --- 0.14704 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16086 0.16167 0.16897 Eigenvalues --- 0.17145 0.18457 0.18853 0.21949 0.22324 Eigenvalues --- 0.22624 0.23145 0.23331 0.23626 0.24088 Eigenvalues --- 0.24176 0.24550 0.24699 0.24946 0.24990 Eigenvalues --- 0.24999 0.25000 0.25074 0.25131 0.25600 Eigenvalues --- 0.26903 0.27363 0.28947 0.29137 0.29976 Eigenvalues --- 0.31231 0.31543 0.32729 0.33071 0.34428 Eigenvalues --- 0.34446 0.34511 0.34621 0.34778 0.34968 Eigenvalues --- 0.35321 0.35396 0.35402 0.35473 0.35486 Eigenvalues --- 0.35544 0.35613 0.35798 0.35853 0.35994 Eigenvalues --- 0.36036 0.39481 0.41134 0.41584 0.42290 Eigenvalues --- 0.42850 0.42957 0.44884 0.45399 0.46114 Eigenvalues --- 0.46504 0.46661 0.47358 0.47484 0.47627 Eigenvalues --- 0.47797 0.48027 0.48512 0.50129 0.51984 Eigenvalues --- 0.52683 0.53262 0.55481 0.56736 0.59953 Eigenvalues --- 0.62095 0.64799 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.45320443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52626 -0.08628 -0.18964 -0.11812 -0.03614 RFO-DIIS coefs: -0.04021 -0.05586 Iteration 1 RMS(Cart)= 0.00428007 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30670 0.00005 -0.00087 0.00058 -0.00029 3.30641 R2 3.23548 0.00001 -0.00010 0.00017 0.00007 3.23555 R3 2.55509 0.00002 -0.00033 0.00025 -0.00008 2.55502 R4 2.53437 -0.00006 0.00043 -0.00039 0.00004 2.53441 R5 2.65705 -0.00002 0.00046 -0.00031 0.00015 2.65720 R6 1.84687 0.00003 0.00014 -0.00004 0.00011 1.84698 R7 2.55398 0.00001 0.00005 0.00001 0.00006 2.55404 R8 2.73976 -0.00001 0.00049 -0.00036 0.00012 2.73989 R9 2.53597 0.00006 -0.00033 0.00029 -0.00004 2.53592 R10 2.45489 0.00000 0.00028 -0.00020 0.00007 2.45496 R11 2.60291 0.00008 -0.00022 0.00022 0.00000 2.60291 R12 2.50148 -0.00003 0.00001 -0.00007 -0.00005 2.50143 R13 2.50294 -0.00003 0.00025 -0.00025 0.00000 2.50294 R14 2.55770 0.00006 -0.00018 0.00017 -0.00001 2.55769 R15 2.19844 0.00006 -0.00005 0.00003 -0.00001 2.19843 R16 2.95142 0.00014 -0.00066 0.00091 0.00025 2.95166 R17 2.92385 0.00006 -0.00019 0.00019 -0.00000 2.92384 R18 2.90053 0.00014 -0.00044 0.00069 0.00025 2.90078 R19 2.89339 0.00006 -0.00020 0.00034 0.00014 2.89353 R20 2.84568 0.00002 0.00005 0.00005 0.00010 2.84578 R21 2.06782 -0.00008 0.00014 -0.00022 -0.00008 2.06774 R22 2.06539 -0.00000 0.00001 0.00001 0.00003 2.06542 R23 2.05956 -0.00004 0.00015 -0.00018 -0.00002 2.05954 R24 2.63794 0.00007 0.00013 0.00008 0.00022 2.63816 R25 2.63993 0.00009 -0.00035 0.00031 -0.00004 2.63989 R26 2.06163 0.00001 -0.00005 0.00002 -0.00003 2.06160 R27 2.06551 -0.00003 0.00009 -0.00013 -0.00003 2.06548 R28 2.06575 -0.00002 0.00005 -0.00008 -0.00003 2.06572 R29 2.61805 -0.00006 0.00011 -0.00019 -0.00008 2.61797 R30 2.63017 -0.00002 0.00021 -0.00013 0.00008 2.63025 R31 2.04866 -0.00001 0.00001 -0.00002 -0.00000 2.04865 R32 2.59607 -0.00003 0.00015 -0.00015 0.00000 2.59608 R33 2.77808 0.00005 -0.00007 0.00020 0.00013 2.77820 R34 2.62114 0.00006 -0.00014 0.00022 0.00008 2.62122 R35 2.04736 0.00002 -0.00004 0.00007 0.00003 2.04738 R36 2.61965 0.00002 -0.00020 0.00011 -0.00009 2.61956 R37 2.04869 0.00003 -0.00009 0.00011 0.00003 2.04871 R38 2.04310 -0.00001 0.00005 -0.00003 0.00002 2.04312 R39 2.04217 0.00002 -0.00006 0.00008 0.00002 2.04219 R40 2.65241 0.00005 -0.00002 0.00007 0.00005 2.65246 R41 2.65129 0.00017 -0.00036 0.00055 0.00019 2.65147 R42 2.04374 -0.00001 0.00003 -0.00002 0.00001 2.04375 R43 2.61736 -0.00006 0.00005 -0.00017 -0.00013 2.61723 R44 2.05017 -0.00001 0.00004 -0.00001 0.00002 2.05020 R45 2.61907 -0.00009 0.00020 -0.00028 -0.00008 2.61900 R46 2.04877 -0.00004 0.00008 -0.00014 -0.00006 2.04871 R47 2.65155 0.00012 -0.00019 0.00034 0.00015 2.65170 R48 2.04985 0.00001 -0.00002 0.00005 0.00003 2.04988 R49 2.64953 0.00005 -0.00012 0.00013 0.00001 2.64954 R50 2.05006 0.00002 -0.00006 0.00011 0.00006 2.05012 R51 2.69988 -0.00008 0.00017 -0.00023 -0.00006 2.69982 A1 1.56323 0.00002 0.00016 -0.00002 0.00014 1.56337 A2 1.87018 -0.00004 -0.00048 -0.00008 -0.00056 1.86962 A3 2.09743 0.00003 0.00040 -0.00017 0.00023 2.09766 A4 1.91014 0.00004 -0.00014 0.00030 0.00017 1.91031 A5 2.27507 -0.00007 -0.00021 -0.00009 -0.00030 2.27477 A6 1.95662 0.00001 -0.00019 0.00023 0.00005 1.95667 A7 1.79364 -0.00002 0.00014 -0.00016 -0.00002 1.79362 A8 1.79174 0.00002 -0.00006 0.00031 0.00025 1.79199 A9 1.87373 -0.00003 -0.00031 0.00012 -0.00019 1.87353 A10 1.90481 0.00002 -0.00023 -0.00018 -0.00041 1.90441 A11 1.93125 0.00001 0.00018 -0.00001 0.00017 1.93142 A12 1.91919 -0.00001 0.00055 -0.00038 0.00018 1.91936 A13 1.90841 0.00003 -0.00004 0.00020 0.00016 1.90857 A14 1.92577 -0.00002 -0.00015 0.00024 0.00009 1.92586 A15 1.94239 0.00001 -0.00018 0.00028 0.00009 1.94248 A16 1.97237 0.00000 0.00015 -0.00013 0.00002 1.97239 A17 1.85477 -0.00001 0.00036 -0.00031 0.00006 1.85483 A18 1.92002 -0.00000 0.00027 -0.00007 0.00019 1.92021 A19 1.89870 0.00000 -0.00041 0.00035 -0.00006 1.89864 A20 1.87180 -0.00000 -0.00021 -0.00012 -0.00033 1.87147 A21 1.94707 0.00006 0.00014 -0.00006 0.00008 1.94715 A22 1.89174 -0.00002 0.00010 -0.00003 0.00007 1.89181 A23 1.87746 -0.00004 -0.00020 -0.00008 -0.00028 1.87718 A24 1.89578 0.00000 0.00009 0.00004 0.00014 1.89591 A25 1.94550 -0.00002 -0.00000 -0.00002 -0.00002 1.94548 A26 1.90527 0.00001 -0.00014 0.00015 0.00001 1.90529 A27 2.14803 0.00005 -0.00062 0.00049 -0.00013 2.14790 A28 2.10599 -0.00001 0.00037 -0.00025 0.00012 2.10611 A29 2.02914 -0.00004 0.00025 -0.00024 0.00001 2.02916 A30 1.92611 0.00002 0.00017 -0.00010 0.00008 1.92619 A31 1.93101 -0.00000 -0.00010 0.00008 -0.00002 1.93099 A32 1.91978 -0.00001 0.00005 -0.00007 -0.00002 1.91977 A33 1.89939 -0.00001 -0.00010 0.00008 -0.00003 1.89936 A34 1.89617 0.00000 -0.00005 0.00007 0.00002 1.89619 A35 1.89059 -0.00000 0.00002 -0.00006 -0.00004 1.89055 A36 1.98178 -0.00003 0.00015 -0.00022 -0.00007 1.98171 A37 2.10828 0.00004 -0.00016 0.00027 0.00010 2.10838 A38 2.19273 -0.00001 0.00004 -0.00006 -0.00003 2.19270 A39 2.08296 0.00004 -0.00010 0.00021 0.00010 2.08306 A40 2.04199 -0.00006 0.00034 -0.00037 -0.00003 2.04196 A41 2.15823 0.00002 -0.00023 0.00016 -0.00008 2.15816 A42 2.13451 0.00002 -0.00008 0.00011 0.00003 2.13454 A43 2.05658 -0.00001 0.00041 -0.00035 0.00007 2.05665 A44 2.09207 -0.00001 -0.00033 0.00024 -0.00010 2.09197 A45 2.00037 -0.00000 0.00006 -0.00005 0.00001 2.00039 A46 2.07729 0.00007 -0.00010 0.00026 0.00016 2.07745 A47 2.20551 -0.00007 0.00004 -0.00021 -0.00017 2.20534 A48 2.04870 0.00001 -0.00005 0.00007 0.00002 2.04872 A49 2.11031 0.00001 -0.00007 0.00011 0.00004 2.11035 A50 2.12418 -0.00001 0.00012 -0.00018 -0.00006 2.12412 A51 2.06647 -0.00000 -0.00012 0.00006 -0.00006 2.06641 A52 2.12105 0.00001 -0.00017 0.00017 -0.00000 2.12105 A53 2.09566 -0.00000 0.00028 -0.00022 0.00006 2.09572 A54 1.92724 -0.00004 0.00013 -0.00039 -0.00026 1.92698 A55 2.14425 0.00001 0.00013 0.00003 0.00016 2.14441 A56 2.21166 0.00004 -0.00026 0.00037 0.00011 2.21177 A57 1.92275 0.00000 -0.00018 0.00005 -0.00013 1.92262 A58 2.10630 0.00001 -0.00007 0.00015 0.00008 2.10638 A59 2.25412 -0.00001 0.00025 -0.00020 0.00005 2.25417 A60 2.06897 0.00000 -0.00018 0.00011 -0.00008 2.06889 A61 2.08491 -0.00000 -0.00005 0.00005 0.00001 2.08491 A62 2.12931 -0.00000 0.00023 -0.00016 0.00007 2.12938 A63 2.12531 -0.00009 0.00028 -0.00043 -0.00015 2.12515 A64 2.08586 0.00005 -0.00006 0.00017 0.00012 2.08598 A65 2.07202 0.00003 -0.00022 0.00026 0.00003 2.07205 A66 2.00198 0.00000 -0.00007 -0.00006 -0.00014 2.00184 A67 2.12303 -0.00002 0.00008 -0.00011 -0.00003 2.12300 A68 2.15817 0.00002 -0.00001 0.00017 0.00017 2.15833 A69 2.10993 -0.00003 0.00012 -0.00016 -0.00004 2.10988 A70 2.10111 0.00002 0.00002 0.00009 0.00011 2.10122 A71 2.07212 0.00000 -0.00014 0.00008 -0.00006 2.07206 A72 2.11054 -0.00000 0.00011 -0.00010 0.00001 2.11054 A73 2.07395 0.00002 0.00009 -0.00001 0.00008 2.07403 A74 2.09869 -0.00001 -0.00020 0.00012 -0.00008 2.09861 A75 2.09133 -0.00003 0.00013 -0.00012 0.00000 2.09133 A76 2.09871 -0.00001 -0.00003 -0.00005 -0.00008 2.09863 A77 2.09315 0.00004 -0.00010 0.00017 0.00008 2.09323 A78 2.09066 -0.00005 0.00013 -0.00020 -0.00007 2.09060 A79 2.09980 0.00001 -0.00009 0.00004 -0.00005 2.09976 A80 2.09271 0.00004 -0.00004 0.00016 0.00011 2.09283 A81 2.09189 0.00007 -0.00026 0.00033 0.00007 2.09196 A82 2.09506 -0.00002 0.00019 -0.00015 0.00004 2.09510 A83 2.09624 -0.00005 0.00007 -0.00018 -0.00011 2.09613 A84 3.14247 -0.00009 0.00053 -0.00474 -0.00422 3.13825 A85 3.14154 -0.00002 0.00017 -0.00112 -0.00094 3.14060 D1 0.00698 -0.00002 0.00016 -0.00070 -0.00054 0.00645 D2 3.12004 -0.00002 0.00071 -0.00112 -0.00041 3.11963 D3 -0.00449 0.00001 0.00001 0.00043 0.00044 -0.00405 D4 3.13137 0.00001 0.00012 0.00067 0.00079 3.13216 D5 -2.80079 0.00001 -0.00447 0.00078 -0.00369 -2.80449 D6 -0.72128 -0.00001 -0.00412 0.00030 -0.00382 -0.72510 D7 1.40101 -0.00002 -0.00433 0.00047 -0.00386 1.39715 D8 3.11001 -0.00001 0.00125 0.00029 0.00154 3.11155 D9 0.00007 -0.00004 -0.00003 -0.00116 -0.00119 -0.00112 D10 -0.98510 -0.00002 0.00440 -0.00089 0.00351 -0.98159 D11 1.10138 0.00001 0.00466 -0.00090 0.00377 1.10514 D12 -3.12383 -0.00001 0.00445 -0.00078 0.00367 -3.12017 D13 2.11732 0.00003 0.00599 0.00091 0.00690 2.12423 D14 -2.07938 0.00006 0.00625 0.00091 0.00716 -2.07222 D15 -0.02141 0.00004 0.00604 0.00103 0.00706 -0.01435 D16 -0.00509 0.00003 0.00017 0.00079 0.00095 -0.00413 D17 -3.13839 0.00001 -0.00011 0.00041 0.00029 -3.13810 D18 -3.11077 -0.00001 -0.00130 -0.00086 -0.00216 -3.11293 D19 0.03911 -0.00003 -0.00158 -0.00124 -0.00282 0.03629 D20 -0.00737 0.00002 -0.00028 0.00075 0.00047 -0.00690 D21 -3.11880 0.00002 -0.00086 0.00120 0.00033 -3.11847 D22 0.00386 -0.00001 0.00029 -0.00041 -0.00012 0.00374 D23 -3.13352 -0.00001 -0.00009 -0.00042 -0.00051 -3.13403 D24 0.00501 0.00004 -0.00011 0.00120 0.00109 0.00610 D25 -3.14106 0.00002 0.00006 0.00046 0.00052 -3.14054 D26 0.00756 -0.00001 -0.00022 -0.00004 -0.00026 0.00729 D27 3.14046 0.00001 0.00008 0.00035 0.00043 3.14089 D28 -0.00796 -0.00002 0.00021 -0.00076 -0.00055 -0.00850 D29 3.13822 0.00000 0.00003 0.00001 0.00004 3.13826 D30 -0.92275 -0.00001 -0.00017 0.00007 -0.00010 -0.92285 D31 1.24782 -0.00001 0.00014 0.00010 0.00024 1.24806 D32 -2.98716 -0.00002 0.00020 -0.00031 -0.00011 -2.98727 D33 -2.99301 -0.00001 -0.00002 0.00043 0.00040 -2.99261 D34 -0.82244 -0.00001 0.00029 0.00045 0.00075 -0.82170 D35 1.22576 -0.00001 0.00035 0.00004 0.00039 1.22616 D36 1.17321 0.00000 -0.00017 0.00024 0.00007 1.17329 D37 -2.93940 0.00000 0.00015 0.00027 0.00042 -2.93898 D38 -0.89119 -0.00000 0.00021 -0.00014 0.00007 -0.89113 D39 1.15620 0.00003 0.00000 0.00037 0.00037 1.15657 D40 -0.92788 0.00001 -0.00027 0.00041 0.00014 -0.92774 D41 -3.02776 0.00001 -0.00016 0.00021 0.00005 -3.02771 D42 -3.07594 0.00000 -0.00019 0.00018 -0.00001 -3.07595 D43 1.12316 -0.00002 -0.00046 0.00023 -0.00023 1.12293 D44 -0.97672 -0.00002 -0.00035 0.00003 -0.00032 -0.97705 D45 -0.96941 0.00003 0.00002 0.00034 0.00036 -0.96905 D46 -3.05350 0.00001 -0.00025 0.00039 0.00014 -3.05335 D47 1.12981 0.00000 -0.00014 0.00019 0.00005 1.12986 D48 -3.10049 0.00001 -0.00129 0.00107 -0.00022 -3.10071 D49 0.04672 -0.00000 -0.00079 0.00025 -0.00054 0.04617 D50 1.12238 0.00003 -0.00099 0.00081 -0.00018 1.12220 D51 -2.01360 0.00001 -0.00049 -0.00002 -0.00050 -2.01410 D52 -0.99059 0.00003 -0.00156 0.00099 -0.00056 -0.99115 D53 2.15662 0.00001 -0.00106 0.00017 -0.00088 2.15573 D54 1.12651 0.00000 -0.00004 0.00076 0.00072 1.12724 D55 -0.97665 -0.00000 0.00004 0.00067 0.00072 -0.97594 D56 -3.06475 0.00001 0.00004 0.00075 0.00079 -3.06397 D57 -1.07331 -0.00000 -0.00029 0.00077 0.00048 -1.07282 D58 3.10671 -0.00001 -0.00021 0.00069 0.00048 3.10719 D59 1.01861 0.00000 -0.00021 0.00076 0.00055 1.01916 D60 -3.11890 0.00000 0.00005 0.00076 0.00081 -3.11809 D61 1.06112 -0.00000 0.00013 0.00067 0.00080 1.06192 D62 -1.02698 0.00001 0.00013 0.00074 0.00087 -1.02611 D63 1.93385 -0.00001 -0.00222 -0.00006 -0.00228 1.93157 D64 -1.23993 -0.00001 -0.00159 -0.00054 -0.00213 -1.24207 D65 -2.16659 0.00000 -0.00215 0.00016 -0.00199 -2.16859 D66 0.94281 0.00000 -0.00152 -0.00033 -0.00185 0.94096 D67 -0.10432 -0.00000 -0.00262 0.00047 -0.00215 -0.10647 D68 3.00508 -0.00000 -0.00199 -0.00002 -0.00201 3.00307 D69 -0.00079 0.00001 -0.00025 0.00005 -0.00020 -0.00100 D70 -3.14130 -0.00001 -0.00002 -0.00024 -0.00026 -3.14155 D71 3.13542 0.00002 -0.00073 0.00084 0.00011 3.13552 D72 -0.00509 0.00001 -0.00050 0.00055 0.00005 -0.00504 D73 3.14073 0.00000 -0.00000 0.00019 0.00018 3.14092 D74 0.00755 0.00001 0.00019 -0.00000 0.00019 0.00774 D75 0.00438 -0.00001 0.00047 -0.00058 -0.00012 0.00427 D76 -3.12880 -0.00001 0.00067 -0.00077 -0.00011 -3.12891 D77 -3.13835 -0.00002 0.00042 -0.00045 -0.00003 -3.13838 D78 0.00322 -0.00001 0.00024 -0.00031 -0.00007 0.00315 D79 0.00217 -0.00000 0.00019 -0.00016 0.00003 0.00220 D80 -3.13944 0.00000 0.00001 -0.00003 -0.00002 -3.13946 D81 -0.00090 0.00000 -0.00014 0.00024 0.00010 -0.00080 D82 -3.14103 0.00000 -0.00010 0.00012 0.00002 -3.14101 D83 3.13212 0.00000 -0.00034 0.00043 0.00010 3.13221 D84 -0.00801 0.00000 -0.00030 0.00032 0.00001 -0.00800 D85 0.00146 -0.00000 -0.00016 -0.00012 -0.00028 0.00118 D86 -3.13377 -0.00001 -0.00029 -0.00039 -0.00068 -3.13444 D87 3.13848 -0.00000 0.00025 -0.00011 0.00014 3.13862 D88 0.00325 -0.00001 0.00013 -0.00038 -0.00025 0.00300 D89 -3.03903 -0.00002 -0.00329 -0.00109 -0.00439 -3.04342 D90 0.10300 -0.00002 -0.00325 -0.00102 -0.00427 0.09874 D91 0.10732 -0.00002 -0.00373 -0.00110 -0.00482 0.10249 D92 -3.03383 -0.00002 -0.00368 -0.00102 -0.00470 -3.03854 D93 -3.14145 -0.00000 0.00007 0.00001 0.00008 -3.14137 D94 0.00169 -0.00000 0.00018 -0.00022 -0.00004 0.00165 D95 0.00017 -0.00000 0.00025 -0.00012 0.00013 0.00029 D96 -3.13988 -0.00001 0.00036 -0.00035 0.00000 -3.13988 D97 3.14086 -0.00000 -0.00009 -0.00005 -0.00014 3.14071 D98 -0.00229 0.00000 -0.00020 0.00018 -0.00002 -0.00231 D99 -0.00218 -0.00000 -0.00013 0.00006 -0.00006 -0.00224 D100 3.13786 0.00000 -0.00024 0.00030 0.00006 3.13792 D101 -3.13619 -0.00000 -0.00010 -0.00005 -0.00015 -3.13634 D102 0.01304 -0.00001 -0.00028 -0.00016 -0.00044 0.01260 D103 0.00497 -0.00000 -0.00014 -0.00012 -0.00027 0.00470 D104 -3.12899 -0.00001 -0.00033 -0.00023 -0.00056 -3.12955 D105 3.13730 0.00000 0.00005 0.00004 0.00010 3.13739 D106 -0.00226 0.00000 0.00007 -0.00000 0.00006 -0.00220 D107 -0.00387 0.00000 0.00010 0.00012 0.00021 -0.00365 D108 3.13976 0.00000 0.00011 0.00007 0.00018 3.13994 D109 -0.00269 0.00000 0.00010 0.00005 0.00015 -0.00254 D110 -3.14053 -0.00000 -0.00003 -0.00001 -0.00003 -3.14056 D111 3.13139 0.00001 0.00028 0.00016 0.00044 3.13183 D112 -0.00645 0.00000 0.00016 0.00010 0.00026 -0.00619 D113 0.00051 -0.00000 -0.00000 -0.00004 -0.00004 0.00047 D114 -3.13971 -0.00000 -0.00005 -0.00001 -0.00006 -3.13977 D115 3.14004 -0.00000 -0.00002 0.00001 -0.00001 3.14003 D116 -0.00018 0.00000 -0.00007 0.00004 -0.00003 -0.00021 D117 -0.00076 0.00000 0.00000 0.00003 0.00003 -0.00073 D118 -3.14084 -0.00000 -0.00004 -0.00005 -0.00009 -3.14093 D119 3.13709 0.00000 0.00012 0.00009 0.00021 3.13730 D120 -0.00299 0.00000 0.00008 0.00001 0.00009 -0.00290 D121 0.00184 -0.00000 -0.00005 -0.00003 -0.00008 0.00176 D122 -3.14126 0.00000 -0.00001 0.00005 0.00004 -3.14123 D123 -3.14112 -0.00000 0.00000 -0.00007 -0.00006 -3.14118 D124 -0.00104 0.00000 0.00004 0.00002 0.00005 -0.00098 Item Value Threshold Converged? Maximum Force 0.000174 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.023608 0.000006 NO RMS Displacement 0.004279 0.000004 NO Predicted change in Energy=-1.198412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751328 -1.706408 2.573215 2 9 0 -3.567552 -1.131843 1.739606 3 9 0 -7.011454 -1.118808 -1.427740 4 8 0 -0.872375 0.275179 -1.263454 5 7 0 -2.124153 2.044716 0.710768 6 7 0 1.548945 -1.020208 0.236998 7 7 0 -1.814845 2.736569 -0.408304 8 7 0 -3.477045 3.766456 0.713137 9 7 0 8.652533 0.955309 -1.662179 10 6 0 -1.560267 -0.214657 -0.139145 11 6 0 -0.887762 -1.564803 0.266490 12 6 0 -1.434461 0.806537 1.016390 13 6 0 -3.037729 -0.462602 -0.473720 14 6 0 -0.807061 -2.525378 -0.923183 15 6 0 0.477361 -1.382804 0.875687 16 6 0 -3.968219 -0.904866 0.468385 17 6 0 -3.519579 -0.255891 -1.768563 18 6 0 2.651416 -0.969345 1.061133 19 6 0 -5.303950 -1.132545 0.179891 20 6 0 -4.851821 -0.470781 -2.109510 21 6 0 -3.116229 2.670195 1.362997 22 6 0 2.404451 -1.310212 2.368842 23 6 0 -5.722874 -0.905974 -1.122872 24 6 0 3.946971 -0.565724 0.495445 25 6 0 -2.656690 3.757087 -0.363348 26 6 0 5.128307 -0.605415 1.252428 27 6 0 4.013582 -0.127145 -0.835682 28 6 0 6.338242 -0.215060 0.703019 29 6 0 5.218584 0.264859 -1.396983 30 6 0 6.390705 0.224097 -0.628679 31 6 0 7.636479 0.627071 -1.200332 32 1 0 -1.528848 -2.008131 1.034436 33 1 0 -0.375861 1.030462 1.170703 34 1 0 -1.856050 0.415287 1.942122 35 1 0 -0.153439 -2.118383 -1.696041 36 1 0 -1.798654 -2.692044 -1.351697 37 1 0 -0.406485 -3.489341 -0.598756 38 1 0 -1.069496 1.230308 -1.327789 39 1 0 -2.815989 0.076122 -2.523547 40 1 0 -5.988666 -1.474195 0.946872 41 1 0 -5.212246 -0.306847 -3.118748 42 1 0 -3.531139 2.302845 2.291347 43 1 0 3.087352 -1.344497 3.205705 44 1 0 -2.669391 4.516391 -1.133381 45 1 0 5.109865 -0.950560 2.280815 46 1 0 3.102503 -0.097233 -1.422518 47 1 0 7.245022 -0.250859 1.297283 48 1 0 5.258278 0.603885 -2.426763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435961 0.000000 3 F 8.752925 4.678965 0.000000 4 O 4.613364 4.273413 6.297497 0.000000 5 N 5.080161 3.637641 6.202162 2.931853 0.000000 6 N 2.562220 5.333744 8.721324 3.129245 4.807272 7 N 5.934201 4.759213 6.550414 2.770915 1.351538 8 N 7.161792 5.005513 6.398532 4.783328 2.189682 9 N 9.351596 12.855303 15.802449 9.557481 11.088492 10 C 3.863378 2.898297 5.673923 1.406131 2.478928 11 C 2.833310 3.088495 6.369374 2.393010 3.841181 12 C 3.676448 2.971604 6.386202 2.407482 1.449886 13 C 5.018747 2.372216 4.138991 2.420074 2.919636 14 C 3.914599 4.080771 6.381810 2.821909 5.028945 15 C 1.749679 4.143749 7.839504 3.024338 4.306155 16 C 5.229427 1.352056 3.591983 3.738451 3.487028 17 C 6.260645 3.616192 3.613029 2.746790 3.658837 18 C 2.537713 6.257978 9.979372 4.401096 5.658037 19 C 6.536337 2.334050 2.345258 4.868654 4.526360 20 C 7.406076 4.111210 2.355581 4.136213 4.660673 21 C 5.964669 3.847209 6.108808 4.203477 1.341954 22 C 1.712179 6.007710 10.154306 5.142434 5.874777 23 C 7.497802 3.590293 1.341149 4.994219 5.001960 24 C 3.978747 7.637832 11.139642 5.198745 6.612058 25 C 7.077271 5.399418 6.623538 4.014680 2.090343 26 C 4.702617 8.725390 12.442695 6.566072 7.740463 27 C 4.975636 8.069394 11.085366 4.921121 6.691807 28 C 6.077447 10.001988 13.548848 7.490017 8.758926 29 C 6.293230 9.433194 12.308099 6.092432 7.843870 30 C 6.766206 10.325416 13.492952 7.290945 8.809743 31 C 8.190854 11.716114 14.753364 8.516362 10.046491 32 H 2.767323 2.328403 6.075539 3.305263 4.109102 33 H 3.275371 3.896936 7.443277 2.596555 2.072867 34 H 3.420276 2.316001 6.347252 3.356034 2.059891 35 H 4.383477 4.942985 6.935669 2.536364 5.196907 36 H 4.783181 3.888365 5.445561 3.109694 5.176545 37 H 3.818478 4.584547 7.066275 3.851037 5.940625 38 H 5.211288 4.607489 6.390243 0.977377 2.435421 39 H 6.471487 4.494274 4.497841 2.324885 3.848999 40 H 6.937321 2.570491 2.609823 5.841428 5.231916 41 H 8.361903 5.195117 2.599219 4.755559 5.452647 42 H 5.873081 3.478912 6.136116 4.880273 2.131776 43 H 2.447046 6.817802 11.113309 6.186774 6.698602 44 H 8.010206 6.400257 7.120086 4.608043 3.131668 45 H 4.433244 8.696168 12.677069 7.060558 7.985471 46 H 4.907479 7.453796 10.165420 3.995453 6.037946 47 H 6.776038 10.857419 14.540502 8.527968 9.664115 48 H 7.116870 9.912954 12.430287 6.248700 8.149871 6 7 8 9 10 6 N 0.000000 7 N 5.083785 0.000000 8 N 6.956970 2.254153 0.000000 9 N 7.613837 10.691636 12.675619 0.000000 10 C 3.233821 2.974389 4.499964 10.391811 0.000000 11 C 2.496996 4.451587 5.943584 10.054250 1.561953 12 C 3.584015 2.428882 3.609048 10.437639 1.547231 13 C 4.674786 3.425553 4.414358 11.835756 1.535028 14 C 3.026932 5.382268 7.028052 10.106692 2.553716 15 C 1.299111 4.885906 6.494507 8.873610 2.558590 16 C 5.523218 4.320376 4.703445 12.933790 2.577540 17 C 5.504215 3.702869 4.726512 12.232687 2.548647 18 C 1.377399 5.986696 7.752867 6.865430 4.443928 19 C 6.854053 5.243079 5.255678 14.231506 3.867747 20 C 6.839427 4.733331 5.273663 13.586810 3.844771 21 C 6.053990 2.198979 1.324498 12.271767 3.605525 22 C 2.315330 6.472359 7.943923 7.773046 4.817596 23 C 7.398759 5.389937 5.499662 14.505431 4.332774 24 C 2.454360 6.702270 8.598325 5.395479 5.554784 25 C 6.392991 1.323700 1.353473 11.723287 4.126398 26 C 3.743659 7.882528 9.667273 4.832284 6.842967 27 C 2.832427 6.508000 8.583033 4.834736 5.617884 28 C 4.878812 8.741852 10.592093 3.509967 7.943280 29 C 4.217529 7.520370 9.608733 3.512699 6.911217 30 C 5.073493 8.584412 10.569827 2.592038 7.978102 31 C 6.468193 9.716215 11.705876 1.163360 9.295955 32 H 3.329370 4.967441 6.102832 10.941400 2.143556 33 H 2.963432 2.733997 4.160814 9.462703 2.160751 34 H 4.069655 3.303718 3.920250 11.122632 2.194536 35 H 2.800132 5.290473 7.175084 9.327050 2.833243 36 H 4.065145 5.510000 6.985181 11.073702 2.768494 37 H 3.258651 6.386055 7.987239 10.146506 3.502286 38 H 3.790727 1.915677 4.048915 9.731664 1.934336 39 H 5.279696 3.543236 4.952947 11.534379 2.710491 40 H 7.584563 6.081761 5.816124 15.068986 4.730389 41 H 7.581794 5.305772 5.855430 13.998097 4.714178 42 H 6.408610 3.228296 2.153098 12.879755 4.016148 43 H 3.359328 7.331282 8.684817 7.743167 5.836517 44 H 7.094098 2.103272 2.150427 11.880526 4.959987 45 H 4.106361 8.293244 9.921838 5.632942 7.133613 46 H 2.453450 5.765360 7.923355 5.654035 4.837588 47 H 5.844776 9.690972 11.464849 3.492040 8.921758 48 H 4.846902 7.658433 9.806462 3.497006 7.238492 11 12 13 14 15 11 C 0.000000 12 C 2.546464 0.000000 13 C 2.526879 2.530140 0.000000 14 C 1.531189 3.906050 3.071309 0.000000 15 C 1.505924 2.909996 3.876020 2.488202 0.000000 16 C 3.156817 3.106306 1.396056 3.815159 4.489711 17 C 3.575074 3.637641 1.396970 3.636343 4.923162 18 C 3.675841 4.455351 5.914299 4.280165 2.220777 19 C 4.438138 4.408255 2.451895 4.835159 5.828407 20 C 4.749318 4.804284 2.442704 4.689223 6.176032 21 C 4.909541 2.534107 3.632369 6.128038 5.438581 22 C 3.914507 4.587701 6.198059 4.756876 2.438946 23 C 5.073725 5.089167 2.797852 5.179532 6.531808 24 C 4.942188 5.578019 7.052372 5.334189 3.584745 25 C 5.643431 3.478975 4.238295 6.572968 6.146215 26 C 6.171351 6.717086 8.347702 6.606673 4.730492 27 C 5.225401 5.829503 7.068560 5.384959 4.124357 28 C 7.363932 7.845813 9.452768 7.683584 5.978575 29 C 6.588040 7.097944 8.339564 6.657200 5.509902 30 C 7.548348 8.017400 9.454678 7.710654 6.309745 31 C 8.922924 9.339595 10.754259 9.017102 7.720261 32 H 1.094200 2.816308 2.634373 2.149603 2.107395 33 H 2.795540 1.092973 3.466830 4.149011 2.576602 34 H 2.768769 1.089860 2.829019 4.237672 3.132926 35 H 2.167305 4.189685 3.543277 1.090953 2.748231 36 H 2.172310 4.240347 2.697511 1.093004 3.443196 37 H 2.164284 4.703190 4.012509 1.093132 2.718946 38 H 3.222948 2.409970 2.733006 3.786523 3.751856 39 H 3.767625 3.869532 2.131005 3.655784 4.952718 40 H 5.146878 5.093854 3.427744 5.608129 6.467065 41 H 5.634133 5.710573 3.427675 5.398892 7.034545 42 H 5.103547 2.874111 3.941668 6.408240 5.626382 43 H 4.948641 5.465057 7.199482 5.797297 3.498929 44 H 6.489588 4.462016 5.035989 7.286903 6.981325 45 H 6.356598 6.893067 8.614457 6.910549 4.860176 46 H 4.574792 5.229638 6.223838 4.629245 3.718307 47 H 8.302479 8.748167 10.436296 8.656787 6.874611 48 H 7.051994 7.529219 8.589267 6.988661 6.140869 16 17 18 19 20 16 C 0.000000 17 C 2.371999 0.000000 18 C 6.646433 6.826226 0.000000 19 C 1.385368 2.783699 8.005690 0.000000 20 C 2.759479 1.391866 8.160889 2.425637 0.000000 21 C 3.782496 4.304804 6.826646 4.543864 4.993628 22 C 6.662355 7.302318 1.373785 8.015143 8.568183 23 C 2.368736 2.386217 8.654630 1.387092 1.386211 24 C 7.922499 7.808399 1.470162 9.273640 9.176794 25 C 4.913826 4.338571 7.248745 5.586734 5.073712 26 C 9.135161 9.167032 2.510782 10.500485 10.532032 27 C 8.124936 7.591795 2.482480 9.426485 8.963040 28 C 10.332184 10.163022 3.780196 11.689999 11.540937 29 C 9.446968 8.761549 3.762439 10.731403 10.122348 30 C 10.477853 9.987164 4.273412 11.800814 11.360902 31 C 11.823725 11.205362 5.702072 13.132250 12.569388 32 H 2.736447 3.858777 4.307481 3.968412 4.825971 33 H 4.140505 4.491876 3.629826 5.472328 5.748717 34 H 2.894125 4.121528 4.796937 4.170043 5.116198 35 H 4.550815 3.847731 4.097500 5.569450 4.996033 36 H 3.348689 3.011678 5.347201 4.130969 3.850989 37 H 4.528162 4.638426 4.296087 5.490532 5.581674 38 H 4.023407 2.899306 4.938684 5.078069 4.220282 39 H 3.352854 1.084100 6.620834 3.867740 2.148288 40 H 2.152973 3.867071 8.655573 1.083429 3.411851 41 H 3.843534 2.165806 8.930144 3.401648 1.084132 42 H 3.715325 4.798972 7.102439 4.404885 5.367006 43 H 7.580718 8.341459 2.220354 8.922692 9.594028 44 H 5.800227 4.888859 7.951112 6.369935 5.530616 45 H 9.257354 9.557580 2.744441 10.625185 10.896804 46 H 7.363619 6.633014 2.670689 8.620211 7.992669 47 H 11.262841 11.192679 4.655450 12.629436 12.569336 48 H 9.787056 8.844389 4.629925 11.016828 10.172003 21 22 23 24 25 21 C 0.000000 22 C 6.879918 0.000000 23 C 5.075739 8.854879 0.000000 24 C 7.817456 2.538355 9.810230 0.000000 25 C 2.091118 7.665346 5.632273 7.939305 0.000000 26 C 8.872103 3.026963 11.112178 1.403621 9.069087 27 C 7.968281 3.775966 9.771777 1.403099 7.733233 28 C 9.906931 4.410106 12.218091 2.425743 9.890596 29 C 9.103419 4.957987 11.007338 2.426552 8.676636 30 C 10.016584 5.218185 12.176209 2.803445 9.716366 31 C 11.241252 6.623155 13.447250 4.232126 10.791056 32 H 4.951209 4.211719 4.843406 5.688202 6.038507 33 H 3.199268 3.826804 6.131951 4.657323 3.871689 34 H 2.647271 4.616417 5.108057 6.060554 4.138097 35 H 6.408301 4.870238 5.728618 4.901706 6.524070 36 H 6.152981 5.780827 4.317628 6.398858 6.580605 37 H 7.009355 4.632128 5.934009 5.356995 7.591413 38 H 3.674604 5.673414 5.124414 5.631594 3.135912 39 H 4.682369 7.287687 3.372890 7.433970 4.270988 40 H 5.059647 8.514300 2.162720 9.987292 6.339168 41 H 5.774262 9.441105 2.145511 9.849907 5.535219 42 H 1.081171 6.949203 5.172728 8.208294 3.150696 43 H 7.615625 1.080680 9.825933 2.948040 8.471029 44 H 3.136878 8.482849 6.223015 8.500424 1.081506 45 H 9.034427 2.730634 11.354968 2.165172 9.459013 46 H 7.354616 4.041411 8.867419 2.147369 7.010416 47 H 10.765333 5.069674 13.208052 3.408698 10.810423 48 H 9.421480 5.899654 11.160891 3.409811 8.766247 26 27 28 29 30 26 C 0.000000 27 C 2.414862 0.000000 28 C 1.384981 2.789153 0.000000 29 C 2.790145 1.385914 2.427749 0.000000 30 C 2.412531 2.411832 1.403222 1.402076 0.000000 31 C 3.718331 3.718494 2.453029 2.452771 1.428681 32 H 6.806823 6.144427 8.075645 7.523704 8.394529 33 H 5.742702 4.963148 6.844650 6.202981 7.048007 34 H 7.092162 6.516365 8.311387 7.824495 8.640286 35 H 6.235333 4.697799 7.177747 5.884549 7.032232 36 H 7.688841 6.373936 8.750222 7.614917 8.723086 37 H 6.509826 5.558551 7.609657 6.809742 7.745470 38 H 6.959896 5.284177 7.815871 6.362140 7.560146 39 H 8.822376 7.037986 9.710585 8.115364 9.400831 40 H 11.155054 10.248756 12.393448 11.581037 12.594260 41 H 11.230465 9.505818 12.166680 10.587424 11.879007 42 H 9.193657 8.520914 10.308604 9.711582 10.549442 43 H 2.920107 4.321187 4.255273 5.321364 5.298597 44 H 9.629594 8.143290 10.339074 8.964662 10.038119 45 H 1.084917 3.404762 2.130566 3.874954 3.389030 46 H 3.393740 1.084130 3.873216 2.146990 3.397897 47 H 2.146674 3.873893 1.084750 3.410496 2.159808 48 H 3.875016 2.148305 3.410649 1.084878 2.158642 31 32 33 34 35 31 C 0.000000 32 H 9.794984 0.000000 33 H 8.365532 3.252845 0.000000 34 H 10.001400 2.608431 1.778902 0.000000 35 H 8.274423 3.059316 4.264144 4.749169 0.000000 36 H 10.003058 2.496831 4.716344 4.528582 1.776061 37 H 9.055165 2.474065 4.853920 4.878875 1.774145 38 H 8.727780 4.034675 2.600678 3.460527 3.491204 39 H 10.550286 4.319733 4.529070 4.580253 3.548210 40 H 13.952433 4.492520 6.150365 4.651793 6.438155 41 H 13.024679 5.806094 6.601394 6.115385 5.558533 42 H 11.820142 4.916657 3.581980 2.547696 6.845100 43 H 6.632858 5.144329 4.666424 5.397288 5.926951 44 H 11.015546 6.969194 4.766632 5.190308 7.118064 45 H 4.581603 6.836990 5.937170 7.106633 6.699371 46 H 4.596839 5.580104 4.482801 6.014211 3.842007 47 H 2.676206 8.951977 7.728885 9.148174 8.196637 48 H 2.675913 8.054043 6.698302 8.350832 6.101752 36 37 38 39 40 36 H 0.000000 37 H 1.772212 0.000000 38 H 3.989623 4.821427 0.000000 39 H 3.173476 4.714133 2.410855 0.000000 40 H 4.931813 6.132742 6.056951 4.951078 0.000000 41 H 4.523742 6.290784 4.767888 2.498595 4.300557 42 H 6.420452 7.187877 4.506458 5.352845 4.702456 43 H 6.816073 5.592958 6.667951 8.348169 9.353783 44 H 7.264116 8.336564 3.660027 4.655109 7.157664 45 H 7.997222 6.720674 7.480823 9.324974 11.190666 46 H 5.546115 4.949542 4.379145 6.022529 9.495229 47 H 9.734709 8.522224 8.843985 10.767061 13.294730 48 H 7.862519 7.223963 6.452974 8.092075 11.924495 41 42 43 44 45 41 H 0.000000 42 H 6.237447 0.000000 43 H 10.486122 7.612068 0.000000 44 H 5.802707 4.167872 9.290736 0.000000 45 H 11.666860 9.233185 2.258576 10.102530 0.000000 46 H 8.488591 7.972351 4.793365 7.394855 4.297947 47 H 13.216958 11.119138 4.703652 11.266339 2.452715 48 H 10.532813 10.119332 6.343013 8.934678 4.959801 46 47 48 46 H 0.000000 47 H 4.957962 0.000000 48 H 2.479404 4.306537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741346 0.0624481 0.0594796 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8385412635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000044 -0.000162 0.000164 Rot= 1.000000 -0.000039 0.000013 0.000023 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2319 1076. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20941289 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041441 -0.000050485 0.000114793 2 9 -0.000005241 0.000019563 0.000035569 3 9 0.000068783 0.000007922 0.000009054 4 8 -0.000017449 -0.000095372 0.000022397 5 7 0.000023147 -0.000108113 -0.000095704 6 7 -0.000067721 -0.000000553 -0.000029134 7 7 -0.000042927 -0.000018137 0.000034522 8 7 -0.000085644 0.000022151 0.000037459 9 7 0.000012980 0.000028523 -0.000154568 10 6 0.000044094 0.000111506 -0.000125123 11 6 0.000009833 -0.000082433 0.000078624 12 6 0.000019532 0.000026535 0.000076670 13 6 0.000004116 -0.000055665 0.000116483 14 6 0.000003229 0.000003623 -0.000012391 15 6 0.000012395 0.000033889 -0.000122659 16 6 -0.000032558 0.000023018 -0.000098142 17 6 -0.000068222 -0.000000737 -0.000067786 18 6 0.000049177 -0.000024813 0.000040721 19 6 0.000065486 -0.000007187 0.000057258 20 6 0.000079982 0.000030289 -0.000005761 21 6 -0.000007902 0.000111916 0.000020950 22 6 -0.000035099 0.000015481 -0.000044974 23 6 -0.000131329 -0.000010971 -0.000017467 24 6 -0.000015251 -0.000000170 0.000019865 25 6 0.000049120 0.000003533 0.000051580 26 6 0.000005698 -0.000009686 0.000047686 27 6 0.000021134 0.000022179 -0.000096219 28 6 0.000086002 -0.000009714 0.000048397 29 6 -0.000056766 -0.000003886 -0.000023986 30 6 -0.000057249 0.000025437 -0.000170357 31 6 0.000002787 -0.000050962 0.000318280 32 1 0.000020012 0.000036437 -0.000035150 33 1 -0.000005460 -0.000007554 0.000015073 34 1 -0.000010191 0.000001001 -0.000016138 35 1 0.000006548 0.000000511 -0.000016272 36 1 0.000009883 0.000008577 0.000007246 37 1 -0.000009978 0.000012862 0.000002969 38 1 0.000021147 0.000024606 0.000008294 39 1 -0.000006544 -0.000004006 0.000001340 40 1 -0.000010908 -0.000002726 0.000001169 41 1 -0.000013293 0.000003127 -0.000010494 42 1 0.000012525 -0.000022525 -0.000024959 43 1 -0.000000911 -0.000010743 0.000002944 44 1 0.000000299 -0.000010936 0.000011180 45 1 0.000012022 0.000017081 -0.000023357 46 1 0.000013461 0.000001372 0.000011806 47 1 -0.000006441 -0.000005432 0.000001560 48 1 -0.000007746 0.000001665 -0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318280 RMS 0.000054883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289679 RMS 0.000032045 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.74D-07 DEPred=-1.20D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 4.2426D-01 5.9423D-02 Trust test= 5.62D-01 RLast= 1.98D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00333 0.00377 0.00674 0.00732 Eigenvalues --- 0.00960 0.01142 0.01272 0.01482 0.01612 Eigenvalues --- 0.01686 0.01694 0.01784 0.01807 0.01974 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02261 0.02262 Eigenvalues --- 0.02273 0.02383 0.02473 0.02503 0.02538 Eigenvalues --- 0.02835 0.03038 0.03819 0.04787 0.04863 Eigenvalues --- 0.04930 0.05465 0.05598 0.05678 0.05834 Eigenvalues --- 0.06258 0.06608 0.07735 0.09342 0.12806 Eigenvalues --- 0.14690 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16058 0.16092 0.16182 0.17066 Eigenvalues --- 0.17163 0.18605 0.18878 0.21954 0.22315 Eigenvalues --- 0.22600 0.23099 0.23354 0.23653 0.24120 Eigenvalues --- 0.24277 0.24561 0.24698 0.24945 0.24991 Eigenvalues --- 0.25000 0.25074 0.25101 0.25419 0.25811 Eigenvalues --- 0.26955 0.27523 0.28939 0.29284 0.30047 Eigenvalues --- 0.31551 0.31725 0.33049 0.33156 0.34418 Eigenvalues --- 0.34446 0.34508 0.34572 0.34785 0.35056 Eigenvalues --- 0.35364 0.35394 0.35404 0.35473 0.35485 Eigenvalues --- 0.35548 0.35615 0.35761 0.35852 0.35976 Eigenvalues --- 0.36197 0.39789 0.41202 0.41593 0.42284 Eigenvalues --- 0.42855 0.43075 0.44821 0.45587 0.46096 Eigenvalues --- 0.46612 0.46800 0.47312 0.47499 0.47691 Eigenvalues --- 0.47773 0.48045 0.48504 0.50106 0.52135 Eigenvalues --- 0.52691 0.53522 0.55562 0.56839 0.60294 Eigenvalues --- 0.62641 0.64925 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.98795326D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72766 0.93261 -0.30715 -0.26816 -0.09625 RFO-DIIS coefs: 0.04888 -0.02758 -0.01001 Iteration 1 RMS(Cart)= 0.00264341 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30641 0.00010 -0.00045 0.00042 -0.00003 3.30638 R2 3.23555 -0.00002 0.00009 -0.00004 0.00004 3.23559 R3 2.55502 0.00003 -0.00009 0.00009 0.00000 2.55502 R4 2.53441 -0.00007 0.00013 -0.00017 -0.00004 2.53437 R5 2.65720 -0.00005 0.00024 -0.00023 0.00001 2.65721 R6 1.84698 0.00002 0.00009 -0.00004 0.00005 1.84702 R7 2.55404 -0.00006 0.00019 -0.00022 -0.00003 2.55401 R8 2.73989 0.00001 0.00028 -0.00023 0.00005 2.73994 R9 2.53592 0.00008 -0.00022 0.00025 0.00004 2.53596 R10 2.45496 -0.00002 0.00004 -0.00004 -0.00000 2.45496 R11 2.60291 0.00005 -0.00015 0.00015 -0.00000 2.60290 R12 2.50143 0.00002 0.00000 -0.00001 -0.00000 2.50143 R13 2.50294 -0.00002 0.00015 -0.00020 -0.00004 2.50289 R14 2.55769 0.00002 -0.00017 0.00015 -0.00002 2.55767 R15 2.19843 0.00008 -0.00007 0.00007 -0.00000 2.19843 R16 2.95166 0.00006 -0.00017 0.00028 0.00011 2.95178 R17 2.92384 0.00005 -0.00006 0.00008 0.00003 2.92387 R18 2.90078 0.00004 -0.00038 0.00048 0.00010 2.90088 R19 2.89353 -0.00001 -0.00013 0.00016 0.00003 2.89355 R20 2.84578 -0.00001 0.00006 -0.00004 0.00002 2.84581 R21 2.06774 -0.00005 0.00013 -0.00017 -0.00004 2.06770 R22 2.06542 -0.00000 -0.00000 0.00001 0.00001 2.06543 R23 2.05954 -0.00001 0.00016 -0.00016 -0.00001 2.05953 R24 2.63816 -0.00003 0.00001 0.00005 0.00006 2.63822 R25 2.63989 0.00008 -0.00025 0.00025 -0.00000 2.63989 R26 2.06160 0.00001 -0.00008 0.00007 -0.00001 2.06159 R27 2.06548 -0.00001 0.00009 -0.00011 -0.00002 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00001 2.06571 R29 2.61797 -0.00003 0.00005 -0.00010 -0.00005 2.61792 R30 2.63025 -0.00004 0.00011 -0.00010 0.00001 2.63026 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59608 -0.00001 0.00006 -0.00006 0.00000 2.59608 R33 2.77820 0.00001 -0.00003 0.00009 0.00006 2.77826 R34 2.62122 0.00004 -0.00006 0.00011 0.00005 2.62128 R35 2.04738 0.00001 -0.00003 0.00004 0.00001 2.04740 R36 2.61956 0.00004 -0.00011 0.00009 -0.00002 2.61954 R37 2.04871 0.00001 -0.00006 0.00007 0.00001 2.04873 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00000 2.04311 R39 2.04219 0.00000 -0.00004 0.00004 0.00000 2.04219 R40 2.65246 0.00005 -0.00009 0.00012 0.00003 2.65249 R41 2.65147 0.00007 -0.00025 0.00032 0.00008 2.65155 R42 2.04375 -0.00001 0.00006 -0.00007 -0.00001 2.04374 R43 2.61723 -0.00000 0.00001 -0.00006 -0.00005 2.61719 R44 2.05020 -0.00003 0.00007 -0.00007 0.00000 2.05020 R45 2.61900 -0.00004 0.00012 -0.00016 -0.00004 2.61896 R46 2.04871 -0.00002 0.00006 -0.00009 -0.00003 2.04868 R47 2.65170 0.00004 -0.00015 0.00020 0.00005 2.65176 R48 2.04988 -0.00000 0.00000 0.00001 0.00001 2.04989 R49 2.64954 0.00005 -0.00012 0.00013 0.00001 2.64955 R50 2.05012 0.00000 -0.00002 0.00004 0.00002 2.05015 R51 2.69982 -0.00006 0.00017 -0.00021 -0.00004 2.69978 A1 1.56337 -0.00002 0.00011 -0.00011 0.00001 1.56338 A2 1.86962 0.00002 0.00013 -0.00036 -0.00023 1.86939 A3 2.09766 0.00008 0.00035 -0.00018 0.00017 2.09783 A4 1.91031 -0.00004 -0.00027 0.00028 0.00001 1.91031 A5 2.27477 -0.00004 -0.00006 -0.00007 -0.00014 2.27464 A6 1.95667 -0.00001 0.00004 -0.00002 0.00002 1.95669 A7 1.79362 0.00001 0.00053 -0.00056 -0.00002 1.79360 A8 1.79199 -0.00007 0.00049 -0.00050 -0.00001 1.79198 A9 1.87353 -0.00005 0.00002 -0.00018 -0.00015 1.87338 A10 1.90441 0.00007 0.00008 -0.00009 -0.00001 1.90439 A11 1.93142 0.00001 0.00007 0.00005 0.00012 1.93154 A12 1.91936 -0.00002 0.00051 -0.00046 0.00005 1.91941 A13 1.90857 0.00003 -0.00034 0.00032 -0.00002 1.90855 A14 1.92586 -0.00005 -0.00032 0.00033 0.00002 1.92588 A15 1.94248 -0.00001 -0.00030 0.00025 -0.00005 1.94243 A16 1.97239 0.00002 0.00028 -0.00027 0.00001 1.97240 A17 1.85483 -0.00001 0.00027 -0.00025 0.00002 1.85484 A18 1.92021 -0.00002 0.00021 -0.00018 0.00003 1.92024 A19 1.89864 0.00001 -0.00029 0.00032 0.00003 1.89867 A20 1.87147 0.00001 -0.00020 0.00016 -0.00004 1.87143 A21 1.94715 0.00008 0.00026 -0.00014 0.00011 1.94727 A22 1.89181 -0.00000 0.00010 0.00003 0.00012 1.89193 A23 1.87718 -0.00005 -0.00013 -0.00008 -0.00021 1.87697 A24 1.89591 -0.00001 -0.00007 0.00013 0.00005 1.89597 A25 1.94548 -0.00003 -0.00014 0.00005 -0.00009 1.94539 A26 1.90529 0.00001 -0.00001 0.00002 0.00001 1.90530 A27 2.14790 0.00003 -0.00047 0.00043 -0.00004 2.14787 A28 2.10611 -0.00000 0.00026 -0.00021 0.00004 2.10616 A29 2.02916 -0.00003 0.00021 -0.00022 -0.00001 2.02915 A30 1.92619 0.00002 -0.00017 0.00017 0.00001 1.92620 A31 1.93099 -0.00001 -0.00004 0.00001 -0.00004 1.93095 A32 1.91977 -0.00002 0.00011 -0.00013 -0.00002 1.91975 A33 1.89936 -0.00000 -0.00001 0.00002 0.00001 1.89937 A34 1.89619 0.00000 0.00004 -0.00001 0.00004 1.89623 A35 1.89055 0.00001 0.00007 -0.00006 0.00001 1.89056 A36 1.98171 0.00000 -0.00001 0.00000 -0.00001 1.98170 A37 2.10838 0.00001 -0.00000 0.00007 0.00006 2.10844 A38 2.19270 -0.00002 0.00002 -0.00007 -0.00005 2.19265 A39 2.08306 -0.00000 -0.00014 0.00017 0.00003 2.08309 A40 2.04196 -0.00003 0.00030 -0.00031 -0.00001 2.04195 A41 2.15816 0.00003 -0.00016 0.00015 -0.00001 2.15815 A42 2.13454 0.00001 -0.00010 0.00012 0.00001 2.13455 A43 2.05665 -0.00000 0.00010 -0.00011 -0.00000 2.05664 A44 2.09197 -0.00001 0.00000 -0.00001 -0.00001 2.09196 A45 2.00039 -0.00001 0.00001 -0.00002 -0.00001 2.00038 A46 2.07745 0.00002 -0.00013 0.00018 0.00004 2.07749 A47 2.20534 -0.00002 0.00013 -0.00016 -0.00003 2.20531 A48 2.04872 0.00000 -0.00001 0.00002 0.00002 2.04873 A49 2.11035 0.00001 -0.00002 0.00006 0.00003 2.11038 A50 2.12412 -0.00001 0.00003 -0.00008 -0.00005 2.12407 A51 2.06641 0.00000 -0.00002 0.00001 -0.00001 2.06640 A52 2.12105 0.00001 -0.00006 0.00007 0.00002 2.12107 A53 2.09572 -0.00001 0.00008 -0.00009 -0.00001 2.09571 A54 1.92698 0.00006 -0.00011 0.00011 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-3.07523 D43 1.12293 -0.00002 0.00062 -0.00016 0.00046 1.12339 D44 -0.97705 -0.00000 0.00077 -0.00030 0.00047 -0.97657 D45 -0.96905 0.00003 0.00055 0.00019 0.00074 -0.96831 D46 -3.05335 -0.00001 0.00032 0.00016 0.00048 -3.05287 D47 1.12986 -0.00000 0.00047 0.00002 0.00049 1.13035 D48 -3.10071 -0.00000 0.00075 0.00034 0.00109 -3.09962 D49 0.04617 -0.00001 0.00100 0.00000 0.00100 0.04717 D50 1.12220 0.00003 0.00089 0.00033 0.00122 1.12342 D51 -2.01410 0.00003 0.00114 -0.00001 0.00113 -2.01298 D52 -0.99115 0.00006 0.00068 0.00048 0.00116 -0.98999 D53 2.15573 0.00005 0.00093 0.00014 0.00107 2.15680 D54 1.12724 0.00001 0.00027 0.00012 0.00039 1.12763 D55 -0.97594 0.00000 0.00042 -0.00002 0.00040 -0.97554 D56 -3.06397 0.00001 0.00029 0.00014 0.00043 -3.06354 D57 -1.07282 0.00000 -0.00003 0.00043 0.00040 -1.07243 D58 3.10719 -0.00000 0.00012 0.00029 0.00041 3.10760 D59 1.01916 0.00001 -0.00001 0.00045 0.00043 1.01960 D60 -3.11809 -0.00000 0.00025 0.00016 0.00041 -3.11769 D61 1.06192 -0.00001 0.00040 0.00002 0.00042 1.06233 D62 -1.02611 -0.00000 0.00027 0.00017 0.00045 -1.02567 D63 1.93157 0.00001 -0.00097 0.00013 -0.00083 1.93074 D64 -1.24207 0.00001 -0.00085 0.00005 -0.00080 -1.24287 D65 -2.16859 -0.00000 -0.00099 0.00012 -0.00087 -2.16946 D66 0.94096 -0.00001 -0.00087 0.00004 -0.00084 0.94012 D67 -0.10647 0.00001 -0.00133 0.00049 -0.00084 -0.10731 D68 3.00307 0.00000 -0.00121 0.00041 -0.00080 3.00227 D69 -0.00100 0.00001 0.00008 -0.00008 0.00000 -0.00099 D70 -3.14155 -0.00000 -0.00001 -0.00005 -0.00007 3.14157 D71 3.13552 0.00002 -0.00015 0.00025 0.00009 3.13561 D72 -0.00504 0.00001 -0.00025 0.00027 0.00002 -0.00501 D73 3.14092 0.00000 -0.00010 0.00015 0.00006 3.14097 D74 0.00774 0.00001 0.00009 -0.00001 0.00009 0.00782 D75 0.00427 -0.00001 0.00014 -0.00017 -0.00003 0.00424 D76 -3.12891 -0.00000 0.00033 -0.00033 -0.00000 -3.12891 D77 -3.13838 -0.00002 0.00008 -0.00015 -0.00008 -3.13846 D78 0.00315 -0.00001 -0.00000 -0.00007 -0.00007 0.00307 D79 0.00220 -0.00000 0.00017 -0.00018 -0.00001 0.00219 D80 -3.13946 0.00000 0.00009 -0.00010 -0.00001 -3.13947 D81 -0.00080 0.00000 0.00004 -0.00002 0.00002 -0.00077 D82 -3.14101 0.00000 -0.00006 0.00007 0.00002 -3.14100 D83 3.13221 -0.00000 -0.00015 0.00015 -0.00001 3.13221 D84 -0.00800 -0.00000 -0.00025 0.00024 -0.00001 -0.00801 D85 0.00118 0.00001 -0.00023 0.00032 0.00009 0.00127 D86 -3.13444 -0.00000 -0.00037 0.00007 -0.00030 -3.13475 D87 3.13862 0.00001 0.00026 -0.00007 0.00019 3.13881 D88 0.00300 -0.00001 0.00011 -0.00032 -0.00020 0.00279 D89 -3.04342 -0.00002 -0.00153 -0.00090 -0.00243 -3.04585 D90 0.09874 -0.00002 -0.00143 -0.00099 -0.00241 0.09632 D91 0.10249 -0.00002 -0.00204 -0.00049 -0.00254 0.09996 D92 -3.03854 -0.00002 -0.00193 -0.00059 -0.00252 -3.04105 D93 -3.14137 -0.00000 0.00015 -0.00015 -0.00001 -3.14137 D94 0.00165 -0.00000 0.00003 -0.00003 -0.00000 0.00164 D95 0.00029 -0.00001 0.00023 -0.00024 -0.00001 0.00028 D96 -3.13988 -0.00001 0.00011 -0.00011 -0.00000 -3.13988 D97 3.14071 0.00000 -0.00025 0.00025 -0.00000 3.14071 D98 -0.00231 0.00000 -0.00013 0.00012 -0.00001 -0.00232 D99 -0.00224 0.00000 -0.00015 0.00016 0.00001 -0.00223 D100 3.13792 0.00000 -0.00003 0.00003 0.00000 3.13792 D101 -3.13634 -0.00000 0.00003 -0.00014 -0.00011 -3.13645 D102 0.01260 -0.00001 -0.00003 -0.00024 -0.00027 0.01233 D103 0.00470 -0.00000 -0.00008 -0.00005 -0.00013 0.00457 D104 -3.12955 -0.00000 -0.00014 -0.00015 -0.00029 -3.12984 D105 3.13739 0.00000 -0.00007 0.00014 0.00007 3.13747 D106 -0.00220 0.00000 -0.00004 0.00010 0.00005 -0.00215 D107 -0.00365 0.00000 0.00004 0.00005 0.00009 -0.00356 D108 3.13994 0.00000 0.00006 0.00001 0.00007 3.14001 D109 -0.00254 0.00000 0.00007 0.00003 0.00009 -0.00245 D110 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D111 3.13183 0.00001 0.00013 0.00012 0.00025 3.13208 D112 -0.00619 0.00000 0.00005 0.00009 0.00014 -0.00605 D113 0.00047 -0.00000 0.00000 -0.00002 -0.00002 0.00045 D114 -3.13977 -0.00000 -0.00001 -0.00001 -0.00003 -3.13980 D115 3.14003 -0.00000 -0.00002 0.00002 0.00000 3.14004 D116 -0.00021 0.00000 -0.00003 0.00003 -0.00000 -0.00021 D117 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D118 -3.14093 -0.00000 -0.00007 -0.00001 -0.00009 -3.14102 D119 3.13730 0.00000 0.00006 0.00003 0.00009 3.13739 D120 -0.00290 -0.00000 0.00001 0.00002 0.00002 -0.00288 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00002 0.00174 D122 -3.14123 0.00000 0.00004 0.00001 0.00005 -3.14118 D123 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D124 -0.00098 0.00000 0.00005 0.00000 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000290 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.014177 0.000006 NO RMS Displacement 0.002643 0.000004 NO Predicted change in Energy=-1.192429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751534 -1.704845 2.573504 2 9 0 -3.568964 -1.130223 1.738964 3 9 0 -7.010336 -1.119346 -1.431087 4 8 0 -0.871596 0.276571 -1.262303 5 7 0 -2.126201 2.044498 0.712500 6 7 0 1.549330 -1.020013 0.236969 7 7 0 -1.818657 2.736667 -0.406844 8 7 0 -3.478532 3.766665 0.717953 9 7 0 8.651784 0.952585 -1.666900 10 6 0 -1.560196 -0.213989 -0.138738 11 6 0 -0.887447 -1.564175 0.266591 12 6 0 -1.435471 0.806684 1.017392 13 6 0 -3.037403 -0.462306 -0.474394 14 6 0 -0.806664 -2.524427 -0.923355 15 6 0 0.477671 -1.382110 0.875812 16 6 0 -3.968613 -0.904090 0.467272 17 6 0 -3.518279 -0.256364 -1.769720 18 6 0 2.651793 -0.968861 1.061094 19 6 0 -5.304077 -1.132022 0.177868 20 6 0 -4.850246 -0.471554 -2.111585 21 6 0 -3.116708 2.670227 1.366906 22 6 0 2.404728 -1.308921 2.368994 23 6 0 -5.722023 -0.906234 -1.125375 24 6 0 3.947508 -0.565911 0.495214 25 6 0 -2.660164 3.757378 -0.360030 26 6 0 5.128302 -0.602683 1.253215 27 6 0 4.014812 -0.130969 -0.837113 28 6 0 6.338387 -0.213160 0.703606 29 6 0 5.219975 0.260206 -1.398601 30 6 0 6.391548 0.222304 -0.629306 31 6 0 7.637509 0.624489 -1.201061 32 1 0 -1.528407 -2.007771 1.034460 33 1 0 -0.377086 1.031314 1.172199 34 1 0 -1.857089 0.414555 1.942735 35 1 0 -0.152824 -2.117324 -1.695965 36 1 0 -1.798205 -2.690774 -1.352091 37 1 0 -0.406349 -3.488548 -0.599103 38 1 0 -1.070197 1.231397 -1.326975 39 1 0 -2.814131 0.075256 -2.524356 40 1 0 -5.989403 -1.473275 0.944488 41 1 0 -5.209915 -0.308232 -3.121200 42 1 0 -3.530041 2.302676 2.295877 43 1 0 3.087648 -1.343085 3.205848 44 1 0 -2.674130 4.516831 -1.129889 45 1 0 5.109323 -0.944728 2.282627 46 1 0 3.104149 -0.103267 -1.424678 47 1 0 7.244742 -0.246662 1.298664 48 1 0 5.260210 0.596382 -2.429307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.753639 4.678930 0.000000 4 O 4.612372 4.273461 6.297714 0.000000 5 N 5.079593 3.635113 6.201585 2.932481 0.000000 6 N 2.562200 5.335267 8.721249 3.128871 4.809042 7 N 5.934255 4.756144 6.547629 2.771426 1.351523 8 N 7.160583 5.003015 6.400400 4.785215 2.189678 9 N 9.351840 12.856309 15.800333 9.555913 11.091383 10 C 3.863031 2.898345 5.673964 1.406135 2.479058 11 C 2.833354 3.089779 6.369440 2.392930 3.841337 12 C 3.675902 2.970533 6.386217 2.407485 1.449913 13 C 5.018927 2.372261 4.138981 2.420219 2.919430 14 C 3.915063 4.081917 6.381034 2.822179 5.029142 15 C 1.749662 4.145327 7.839712 3.023786 4.306792 16 C 5.230412 1.352057 3.591961 3.738569 3.485511 17 C 6.260431 3.616222 3.613014 2.747075 3.659681 18 C 2.537723 6.259661 9.979497 4.400403 5.659600 19 C 6.537402 2.334018 2.345255 4.868789 4.524932 20 C 7.406146 4.111235 2.355568 4.136499 4.661158 21 C 5.963257 3.845307 6.111463 4.205099 1.341972 22 C 1.712201 6.009482 10.154802 5.141440 5.875262 23 C 7.498429 3.590303 1.341129 4.994439 5.001454 24 C 3.978782 7.639549 11.139627 5.198308 6.614483 25 C 7.076806 5.396326 6.622205 4.016104 2.090310 26 C 4.702555 8.726780 12.442626 6.565036 7.741301 27 C 4.975779 8.071452 11.085287 4.921774 6.696715 28 C 6.077382 10.003428 13.548672 7.489225 8.760499 29 C 6.293330 9.435203 12.307914 6.093118 7.848996 30 C 6.766214 10.327140 13.492716 7.290877 8.813221 31 C 8.190836 11.717842 14.753076 8.516436 10.050282 32 H 2.767409 2.330298 6.076165 3.305260 4.108759 33 H 3.274752 3.896351 7.443283 2.596339 2.072985 34 H 3.419743 2.314818 6.347558 3.355965 2.059760 35 H 4.383648 4.943998 6.934810 2.536815 5.197661 36 H 4.783672 3.889155 5.444441 3.109952 5.176187 37 H 3.819388 4.585890 7.065265 3.851287 5.940773 38 H 5.210946 4.606634 6.389217 0.977403 2.436337 39 H 6.470773 4.494313 4.497827 2.325241 3.850766 40 H 6.938844 2.570487 2.609776 5.841561 5.229998 41 H 8.361762 5.195150 2.599212 4.755891 5.453612 42 H 5.871047 3.477997 6.141088 4.881914 2.131785 43 H 2.447072 6.819644 11.113979 6.185732 6.699009 44 H 8.009965 6.396895 7.117577 4.609388 3.131621 45 H 4.433137 8.697278 12.677078 7.059001 7.984583 46 H 4.907679 7.456119 10.165396 3.997148 6.044583 47 H 6.775933 10.858673 14.540302 8.526856 9.664759 48 H 7.117016 9.915138 12.430064 6.250058 8.156412 6 7 8 9 10 6 N 0.000000 7 N 5.086303 0.000000 8 N 6.958666 2.254163 0.000000 9 N 7.613193 10.695832 12.678767 0.000000 10 C 3.234190 2.974063 4.501060 10.391377 0.000000 11 C 2.496973 4.451731 5.944351 10.053328 1.562014 12 C 3.585376 2.429014 3.609050 10.439321 1.547245 13 C 4.674955 3.423935 4.415935 11.834741 1.535079 14 C 3.026603 5.382380 7.029268 10.104688 2.553734 15 C 1.299111 4.886988 6.495102 8.873123 2.558656 16 C 5.523964 4.317580 4.703081 12.933536 2.577588 17 C 5.503693 3.701943 4.730207 12.230395 2.548723 18 C 1.377397 5.989215 7.753956 6.865406 4.444129 19 C 6.854578 5.239923 5.255610 14.230770 3.867773 20 C 6.838940 4.731739 5.277346 13.584209 3.844853 21 C 6.055291 2.198987 1.324474 12.274025 3.606716 22 C 2.315319 6.473719 7.943567 7.773581 4.817491 23 C 7.398751 5.387326 5.501553 14.503613 4.332835 24 C 2.454415 6.705922 8.600401 5.395441 5.555227 25 C 6.395289 1.323699 1.353461 11.727529 4.126821 26 C 3.743789 7.884623 9.667228 4.833307 6.842851 27 C 2.832428 6.514432 8.588363 4.833647 5.619193 28 C 4.878916 8.744824 10.592974 3.511420 7.943372 29 C 4.217545 7.527202 9.614524 3.511223 6.912513 30 C 5.073544 8.589468 10.573366 2.592022 7.978799 31 C 6.468249 9.721685 11.709921 1.163360 9.296739 32 H 3.329283 4.967021 6.103055 10.940628 2.143609 33 H 2.965413 2.734910 4.160223 9.465050 2.160806 34 H 4.070788 3.303664 3.919924 11.124538 2.194480 35 H 2.799582 5.291319 7.176953 9.324501 2.833431 36 H 4.064794 5.509175 6.986207 11.071379 2.768273 37 H 3.258430 6.386304 7.988183 10.144635 3.502290 38 H 3.791661 1.916421 4.050851 9.731916 1.934204 39 H 5.278667 3.543717 4.957872 11.531354 2.710569 40 H 7.585416 6.078226 5.814874 15.068793 4.730440 41 H 7.580985 5.304692 5.860167 13.994690 4.714277 42 H 6.409320 3.228295 2.153082 12.881119 4.017617 43 H 3.359321 7.332650 8.684117 7.744249 5.836401 44 H 7.096658 2.103238 2.150425 11.885644 4.960230 45 H 4.106571 8.293541 9.919510 5.634501 7.132984 46 H 2.453356 5.773667 7.930884 5.652411 4.839630 47 H 5.844910 9.692998 11.464406 3.494643 8.921554 48 H 4.846895 7.666911 9.814354 3.494412 7.240259 11 12 13 14 15 11 C 0.000000 12 C 2.546568 0.000000 13 C 2.526952 2.530207 0.000000 14 C 1.531202 3.906174 3.070848 0.000000 15 C 1.505936 2.910495 3.876189 2.488253 0.000000 16 C 3.157462 3.105831 1.396087 3.815397 4.490529 17 C 3.574663 3.638152 1.396970 3.635010 4.922780 18 C 3.675847 4.456479 5.914497 4.280041 2.220790 19 C 4.438609 4.407890 2.451892 4.835101 5.829089 20 C 4.749033 4.804693 2.442719 4.687935 6.175787 21 C 4.910241 2.534070 3.634479 6.129113 5.438950 22 C 3.914546 4.588001 6.198259 4.757106 2.438955 23 C 5.073814 5.089211 2.797862 5.178814 6.532030 24 C 4.942225 5.579709 7.052649 5.333880 3.584802 25 C 5.643945 3.479045 4.238056 6.573726 6.147166 26 C 6.171477 6.717518 8.347639 6.607146 4.730571 27 C 5.225360 5.833007 7.069306 5.383559 4.124419 28 C 7.364027 7.846746 9.452788 7.683796 5.978636 29 C 6.588007 7.101452 8.340293 6.655856 5.509955 30 C 7.548371 8.019685 9.455041 7.710075 6.309791 31 C 8.922956 9.342040 10.754670 9.016478 7.720306 32 H 1.094180 2.816041 2.634801 2.149625 2.107361 33 H 2.795918 1.092980 3.466909 4.149599 2.577415 34 H 2.768581 1.089856 2.829229 4.237391 3.133279 35 H 2.167318 4.190145 3.542896 1.090947 2.748108 36 H 2.172288 4.240075 2.696670 1.092995 3.443219 37 H 2.164276 4.703315 4.012000 1.093124 2.719181 38 H 3.223054 2.410366 2.732293 3.786631 3.752144 39 H 3.766859 3.870357 2.131001 3.653967 4.951869 40 H 5.147598 5.093312 3.427767 5.608435 6.468081 41 H 5.633671 5.711165 3.427700 5.397283 7.034056 42 H 5.104297 2.873976 3.944898 6.409459 5.626366 43 H 4.948686 5.465296 7.199737 5.797547 3.498939 44 H 6.490071 4.462093 5.035220 7.287619 6.982419 45 H 6.356836 6.892213 8.614119 6.911778 4.860312 46 H 4.574657 5.234489 6.224999 4.626857 3.718344 47 H 8.302621 8.748414 10.436127 8.657409 6.874685 48 H 7.051919 7.533665 8.590279 6.986724 6.140922 16 17 18 19 20 16 C 0.000000 17 C 2.372020 0.000000 18 C 6.647300 6.825756 0.000000 19 C 1.385342 2.783693 8.006408 0.000000 20 C 2.759504 1.391874 8.160502 2.425649 0.000000 21 C 3.782965 4.308668 6.827305 4.544832 4.997584 22 C 6.663326 7.301976 1.373785 8.016109 8.568047 23 C 2.368750 2.386210 8.654789 1.387120 1.386201 24 C 7.923390 7.807927 1.470193 9.274320 9.176316 25 C 4.911797 4.339783 7.250781 5.584428 5.074275 26 C 9.135776 9.166321 2.510795 10.501004 10.531405 27 C 8.126143 7.591636 2.482554 9.427300 8.962674 28 C 10.332835 10.162336 3.780193 11.690495 11.540259 29 C 9.448133 8.761373 3.762481 10.732158 10.121915 30 C 10.478749 9.986708 4.273417 11.801414 11.360305 31 C 11.824634 11.204950 5.702059 13.132838 12.568787 32 H 2.737594 3.858814 4.307449 3.969430 4.826197 33 H 4.140263 4.492226 3.631411 5.472107 5.749001 34 H 2.893847 4.122136 4.798036 4.169938 5.116804 35 H 4.551019 3.846414 4.097099 5.569333 4.994704 36 H 3.348580 3.009887 5.347048 4.130571 3.849250 37 H 4.528389 4.636968 4.296197 5.490414 5.580151 38 H 4.022492 2.898718 4.939354 5.077011 4.219529 39 H 3.352876 1.084100 6.619815 3.867734 2.148289 40 H 2.152975 3.867073 8.656691 1.083436 3.411848 41 H 3.843566 2.165830 8.929416 3.401668 1.084139 42 H 3.717458 4.803947 7.102304 4.407983 5.372617 43 H 7.581777 8.341194 2.220357 8.923803 9.594000 44 H 5.797671 4.889311 7.953532 6.366819 5.530207 45 H 9.257758 9.556719 2.744481 10.625628 10.896146 46 H 7.365104 6.633178 2.670757 8.621181 7.992489 47 H 11.263337 11.191859 4.655448 12.629842 12.568576 48 H 9.788399 8.844440 4.629981 11.017663 10.171665 21 22 23 24 25 21 C 0.000000 22 C 6.879249 0.000000 23 C 5.078406 8.855330 0.000000 24 C 7.818925 2.538363 9.810299 0.000000 25 C 2.091085 7.666035 5.631164 7.942519 0.000000 26 C 8.871587 3.026812 11.112128 1.403635 9.070440 27 C 7.972640 3.776118 9.771903 1.403140 7.739649 28 C 9.907205 4.409975 12.217979 2.425729 9.892948 29 C 9.108047 4.958079 11.007387 2.426557 8.683630 30 C 10.019188 5.218159 12.176136 2.803419 9.721252 31 C 11.244229 6.623094 13.447154 4.232082 10.796500 32 H 4.951453 4.211760 4.844037 5.688180 6.038412 33 H 3.198356 3.827206 6.131989 4.659565 3.871899 34 H 2.646937 4.616834 5.108375 6.062176 4.137888 35 H 6.409870 4.870163 5.727852 4.901109 6.525611 36 H 6.154001 5.781058 4.316519 6.398499 6.580716 37 H 7.010118 4.632767 5.933103 5.356809 7.592120 38 H 3.676335 5.673492 5.123436 5.632766 3.137445 39 H 4.686934 7.286790 3.372878 7.432944 4.273879 40 H 5.059587 8.515731 2.162721 9.988361 6.336034 41 H 5.778912 9.440678 2.145502 9.849023 5.536648 42 H 1.081169 6.947696 5.177534 8.208832 3.150664 43 H 7.614619 1.080681 9.826528 2.948032 8.471574 44 H 3.136846 8.483889 6.220876 8.504193 1.081502 45 H 9.031834 2.730371 11.354912 2.165216 9.458243 46 H 7.360997 4.041626 8.867675 2.147389 7.018929 47 H 10.764411 5.069491 13.207877 3.408695 10.811603 48 H 9.427875 5.899801 11.160983 3.409829 8.775314 26 27 28 29 30 26 C 0.000000 27 C 2.414921 0.000000 28 C 1.384957 2.789188 0.000000 29 C 2.790180 1.385895 2.427796 0.000000 30 C 2.412525 2.411817 1.403249 1.402082 0.000000 31 C 3.718272 3.718483 2.452984 2.452794 1.428663 32 H 6.806901 6.144302 8.075676 7.523574 8.394465 33 H 5.743326 4.967595 6.845865 6.207310 7.050838 34 H 7.092665 6.519538 8.312358 7.827719 8.642474 35 H 6.235550 4.696001 7.177716 5.882861 7.031389 36 H 7.689228 6.372516 8.750348 7.613494 8.722413 37 H 6.510887 5.556676 7.610301 6.807927 7.744852 38 H 6.960073 5.287090 7.816464 6.365108 7.561920 39 H 8.821104 7.037313 9.709351 8.114702 9.399859 40 H 11.156012 10.249888 12.394367 11.582106 12.595228 41 H 11.229467 9.504949 12.165585 10.586457 11.877918 42 H 9.192125 8.524264 10.307795 9.715124 10.550951 43 H 2.919801 4.321388 4.255026 5.321495 5.298547 44 H 9.631538 8.150442 10.342145 8.972622 10.043906 45 H 1.084917 3.404840 2.130516 3.874990 3.389015 46 H 3.393776 1.084115 3.873237 2.146977 3.397882 47 H 2.146657 3.873935 1.084756 3.410547 2.159846 48 H 3.875064 2.148287 3.410713 1.084891 2.158671 31 32 33 34 35 31 C 0.000000 32 H 9.794916 0.000000 33 H 8.368488 3.252776 0.000000 34 H 10.003745 2.607808 1.778912 0.000000 35 H 8.273559 3.059322 4.265041 4.749217 0.000000 36 H 10.002324 2.496980 4.716519 4.527959 1.776055 37 H 9.054451 2.473913 4.854639 4.878504 1.774158 38 H 8.729739 4.034668 2.601213 3.460843 3.491655 39 H 10.549386 4.319405 4.529652 4.581043 3.546292 40 H 13.953378 4.493803 6.150035 4.651497 6.438357 41 H 13.023564 5.806156 6.601810 6.116150 5.556822 42 H 11.821974 4.917079 3.580523 2.547249 6.846663 43 H 6.632754 5.144385 4.666678 5.397702 5.926878 44 H 11.022036 6.969040 4.767058 5.190109 7.119651 45 H 4.581512 6.837210 5.936200 7.105918 6.700326 46 H 4.596846 5.579881 4.488879 6.018429 3.838997 47 H 2.676152 8.952064 7.729260 9.148517 8.197022 48 H 2.675991 8.053858 6.703664 8.354864 6.099421 36 37 38 39 40 36 H 0.000000 37 H 1.772202 0.000000 38 H 3.989242 4.821657 0.000000 39 H 3.171313 4.712187 2.410744 0.000000 40 H 4.931807 6.133066 6.055856 4.951079 0.000000 41 H 4.521728 6.288850 4.767281 2.498613 4.300552 42 H 6.421952 7.188647 4.508163 5.358039 4.704521 43 H 6.816350 5.593628 6.667992 8.347330 9.355403 44 H 7.264033 8.337305 3.661355 4.657438 7.153701 45 H 7.998361 6.722947 7.480054 9.323549 11.191590 46 H 5.543784 4.946241 4.383610 6.022225 9.496450 47 H 9.735249 8.523528 8.844029 10.765687 13.295586 48 H 7.860472 7.221232 6.456967 8.091699 11.925593 41 42 43 44 45 41 H 0.000000 42 H 6.243680 0.000000 43 H 10.485801 7.610088 0.000000 44 H 5.803168 4.167846 9.291680 0.000000 45 H 11.665896 9.229541 2.257918 10.102278 0.000000 46 H 8.487866 7.977693 4.793662 7.404101 4.298010 47 H 13.215804 11.117082 4.703289 11.268218 2.452651 48 H 10.531883 10.124590 6.343227 8.944951 4.959850 46 47 48 46 H 0.000000 47 H 4.957989 0.000000 48 H 2.479393 4.306605 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740655 0.0624281 0.0594829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7347469020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000103 0.000103 -0.000158 Rot= 1.000000 -0.000036 -0.000008 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3389 2505. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20941385 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051542 -0.000046648 0.000124140 2 9 0.000003488 0.000002791 0.000024524 3 9 0.000054554 0.000006579 0.000004478 4 8 -0.000057982 -0.000040690 0.000011972 5 7 0.000061134 -0.000081316 -0.000062980 6 7 -0.000059213 -0.000006220 -0.000035270 7 7 -0.000051695 -0.000039569 0.000033543 8 7 -0.000082795 0.000043537 0.000043096 9 7 0.000082241 0.000013317 -0.000019763 10 6 0.000043368 0.000096587 -0.000109057 11 6 0.000002019 -0.000056330 0.000069109 12 6 0.000003055 0.000009694 0.000076200 13 6 0.000008728 -0.000045226 0.000142749 14 6 0.000004186 0.000010647 0.000005128 15 6 0.000011515 0.000044186 -0.000137926 16 6 -0.000003169 0.000033857 -0.000105854 17 6 -0.000059918 -0.000006948 -0.000064684 18 6 0.000059488 -0.000010250 0.000038208 19 6 0.000037114 -0.000008669 0.000034511 20 6 0.000082786 0.000031362 -0.000011378 21 6 -0.000024485 0.000059878 -0.000004422 22 6 -0.000047498 0.000004496 -0.000045989 23 6 -0.000113166 -0.000015979 0.000007986 24 6 -0.000027704 0.000002016 0.000012980 25 6 0.000061576 0.000005484 0.000024013 26 6 -0.000013005 -0.000018975 0.000052029 27 6 0.000024676 0.000004589 -0.000043552 28 6 0.000068370 0.000001271 0.000016056 29 6 -0.000030383 0.000013661 -0.000055850 30 6 0.000024241 -0.000005886 0.000014826 31 6 -0.000134061 -0.000012710 0.000022991 32 1 -0.000007493 0.000030308 -0.000025363 33 1 -0.000003751 -0.000009824 0.000005907 34 1 0.000004115 0.000002123 -0.000011283 35 1 0.000008257 0.000000294 -0.000018114 36 1 0.000009327 0.000004430 0.000005838 37 1 -0.000003543 0.000009647 0.000001428 38 1 0.000027801 -0.000005414 0.000007284 39 1 -0.000006170 0.000000962 -0.000000255 40 1 -0.000005938 -0.000000381 0.000000456 41 1 -0.000009313 0.000003035 -0.000006033 42 1 0.000014196 -0.000021427 -0.000020675 43 1 -0.000007626 -0.000010985 0.000003432 44 1 -0.000001051 -0.000004898 0.000011886 45 1 0.000008353 0.000015618 -0.000025197 46 1 0.000007454 0.000002115 0.000006100 47 1 -0.000010189 -0.000004347 -0.000002328 48 1 -0.000003434 0.000000207 0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142749 RMS 0.000042153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108328 RMS 0.000020719 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.67D-07 DEPred=-1.19D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 4.2426D-01 3.2077D-02 Trust test= 8.11D-01 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00336 0.00383 0.00697 0.00726 Eigenvalues --- 0.00972 0.01162 0.01273 0.01488 0.01604 Eigenvalues --- 0.01688 0.01726 0.01784 0.01796 0.01983 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02170 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02386 0.02500 0.02507 0.02582 Eigenvalues --- 0.02897 0.03527 0.03831 0.04803 0.04944 Eigenvalues --- 0.05252 0.05526 0.05602 0.05678 0.05847 Eigenvalues --- 0.06602 0.07684 0.08346 0.09342 0.12808 Eigenvalues --- 0.14686 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16059 0.16076 0.16252 0.17090 Eigenvalues --- 0.17188 0.18743 0.19044 0.21968 0.22307 Eigenvalues --- 0.22600 0.23209 0.23417 0.23718 0.24116 Eigenvalues --- 0.24274 0.24600 0.24759 0.24946 0.24998 Eigenvalues --- 0.25004 0.25088 0.25197 0.25697 0.25867 Eigenvalues --- 0.26723 0.27563 0.28855 0.29268 0.30151 Eigenvalues --- 0.31057 0.31707 0.33141 0.33530 0.34413 Eigenvalues --- 0.34449 0.34463 0.34547 0.34789 0.35093 Eigenvalues --- 0.35384 0.35399 0.35438 0.35471 0.35490 Eigenvalues --- 0.35529 0.35608 0.35774 0.35845 0.35966 Eigenvalues --- 0.36267 0.39940 0.41198 0.41587 0.42292 Eigenvalues --- 0.42849 0.43148 0.44752 0.45596 0.46074 Eigenvalues --- 0.46631 0.46700 0.47385 0.47492 0.47550 Eigenvalues --- 0.47983 0.48128 0.48496 0.49430 0.52110 Eigenvalues --- 0.52832 0.53718 0.55351 0.56681 0.60487 Eigenvalues --- 0.62900 0.65004 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.77741918D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90242 0.10594 0.34343 -0.23872 -0.16463 RFO-DIIS coefs: -0.02542 0.06689 -0.00581 0.01591 Iteration 1 RMS(Cart)= 0.00207457 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30638 0.00011 -0.00007 0.00029 0.00022 3.30660 R2 3.23559 -0.00003 0.00013 -0.00015 -0.00002 3.23557 R3 2.55502 0.00002 0.00004 0.00001 0.00005 2.55507 R4 2.53437 -0.00005 -0.00006 -0.00004 -0.00010 2.53427 R5 2.65721 -0.00004 0.00006 -0.00013 -0.00007 2.65714 R6 1.84702 -0.00001 0.00004 -0.00005 -0.00001 1.84702 R7 2.55401 -0.00006 0.00019 -0.00025 -0.00007 2.55394 R8 2.73994 -0.00001 0.00006 -0.00010 -0.00004 2.73989 R9 2.53596 0.00006 -0.00007 0.00015 0.00008 2.53604 R10 2.45496 -0.00002 -0.00006 0.00002 -0.00004 2.45492 R11 2.60290 0.00005 -0.00002 0.00008 0.00006 2.60296 R12 2.50143 0.00002 -0.00002 0.00003 0.00001 2.50144 R13 2.50289 0.00001 0.00005 -0.00008 -0.00003 2.50287 R14 2.55767 0.00004 -0.00005 0.00009 0.00004 2.55771 R15 2.19843 0.00008 -0.00004 0.00007 0.00003 2.19846 R16 2.95178 0.00002 0.00024 -0.00009 0.00014 2.95192 R17 2.92387 0.00002 0.00005 -0.00000 0.00004 2.92391 R18 2.90088 0.00001 -0.00008 0.00015 0.00007 2.90095 R19 2.89355 -0.00002 0.00002 -0.00002 0.00000 2.89355 R20 2.84581 -0.00001 0.00007 -0.00008 -0.00001 2.84580 R21 2.06770 -0.00002 0.00002 -0.00007 -0.00004 2.06766 R22 2.06543 -0.00001 -0.00001 0.00000 -0.00000 2.06543 R23 2.05953 -0.00001 0.00006 -0.00010 -0.00004 2.05949 R24 2.63822 -0.00006 -0.00000 -0.00005 -0.00005 2.63817 R25 2.63989 0.00007 -0.00006 0.00015 0.00009 2.63998 R26 2.06159 0.00002 -0.00005 0.00007 0.00002 2.06161 R27 2.06546 -0.00001 0.00003 -0.00006 -0.00003 2.06543 R28 2.06571 -0.00001 0.00001 -0.00003 -0.00002 2.06569 R29 2.61792 -0.00001 -0.00003 -0.00002 -0.00004 2.61787 R30 2.63026 -0.00004 0.00002 -0.00007 -0.00005 2.63021 R31 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04865 R32 2.59608 -0.00001 -0.00002 0.00000 -0.00002 2.59606 R33 2.77826 -0.00000 0.00003 -0.00000 0.00003 2.77829 R34 2.62128 0.00002 0.00003 0.00002 0.00006 2.62133 R35 2.04740 0.00000 -0.00000 0.00001 0.00001 2.04741 R36 2.61954 0.00004 -0.00002 0.00007 0.00005 2.61959 R37 2.04873 0.00001 -0.00000 0.00003 0.00003 2.04875 R38 2.04311 -0.00002 0.00006 -0.00008 -0.00003 2.04308 R39 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R40 2.65249 0.00003 -0.00005 0.00010 0.00004 2.65253 R41 2.65155 0.00004 0.00000 0.00010 0.00010 2.65165 R42 2.04374 -0.00001 0.00005 -0.00006 -0.00001 2.04373 R43 2.61719 0.00002 -0.00005 0.00004 -0.00000 2.61719 R44 2.05020 -0.00003 0.00005 -0.00009 -0.00004 2.05016 R45 2.61896 -0.00002 -0.00001 -0.00005 -0.00005 2.61891 R46 2.04868 -0.00001 0.00000 -0.00003 -0.00003 2.04865 R47 2.65176 0.00002 -0.00000 0.00006 0.00006 2.65181 R48 2.04989 -0.00001 0.00002 -0.00002 -0.00000 2.04989 R49 2.64955 0.00003 -0.00004 0.00008 0.00004 2.64959 R50 2.05015 -0.00001 0.00003 -0.00002 0.00001 2.05015 R51 2.69978 -0.00005 0.00005 -0.00013 -0.00008 2.69970 A1 1.56338 -0.00003 0.00008 -0.00014 -0.00006 1.56331 A2 1.86939 0.00002 0.00023 -0.00025 -0.00001 1.86938 A3 2.09783 0.00004 0.00018 -0.00006 0.00012 2.09795 A4 1.91031 -0.00003 -0.00014 0.00009 -0.00005 1.91026 A5 2.27464 -0.00001 -0.00003 -0.00002 -0.00005 2.27459 A6 1.95669 -0.00002 0.00014 -0.00013 0.00001 1.95669 A7 1.79360 0.00002 0.00045 -0.00042 0.00002 1.79362 A8 1.79198 -0.00007 0.00058 -0.00065 -0.00007 1.79191 A9 1.87338 -0.00001 0.00015 -0.00015 -0.00000 1.87338 A10 1.90439 0.00005 0.00009 0.00015 0.00024 1.90463 A11 1.93154 -0.00001 -0.00000 0.00004 0.00003 1.93157 A12 1.91941 -0.00004 0.00024 -0.00040 -0.00017 1.91925 A13 1.90855 0.00002 -0.00025 0.00015 -0.00010 1.90845 A14 1.92588 -0.00001 -0.00022 0.00021 -0.00001 1.92587 A15 1.94243 0.00001 -0.00014 0.00015 0.00001 1.94244 A16 1.97240 0.00001 0.00021 -0.00022 -0.00001 1.97239 A17 1.85484 -0.00002 0.00008 -0.00019 -0.00012 1.85473 A18 1.92024 -0.00003 0.00012 -0.00022 -0.00009 1.92015 A19 1.89867 0.00001 -0.00011 0.00021 0.00009 1.89877 A20 1.87143 0.00002 -0.00017 0.00031 0.00013 1.87156 A21 1.94727 0.00002 0.00018 -0.00016 0.00002 1.94729 A22 1.89193 0.00001 0.00003 0.00009 0.00012 1.89205 A23 1.87697 -0.00001 -0.00008 -0.00003 -0.00011 1.87686 A24 1.89597 0.00000 -0.00006 0.00011 0.00004 1.89601 A25 1.94539 -0.00001 -0.00012 0.00004 -0.00008 1.94530 A26 1.90530 0.00000 0.00005 -0.00004 0.00001 1.90531 A27 2.14787 0.00003 -0.00017 0.00025 0.00009 2.14795 A28 2.10616 -0.00001 0.00009 -0.00013 -0.00003 2.10612 A29 2.02915 -0.00002 0.00007 -0.00013 -0.00005 2.02910 A30 1.92620 0.00002 -0.00019 0.00023 0.00003 1.92623 A31 1.93095 -0.00001 0.00000 -0.00003 -0.00002 1.93093 A32 1.91975 -0.00001 0.00007 -0.00013 -0.00006 1.91969 A33 1.89937 -0.00000 0.00003 -0.00000 0.00003 1.89940 A34 1.89623 -0.00000 0.00006 -0.00004 0.00002 1.89625 A35 1.89056 0.00001 0.00003 -0.00003 -0.00000 1.89056 A36 1.98170 0.00001 -0.00010 0.00010 -0.00000 1.98170 A37 2.10844 -0.00000 0.00009 -0.00006 0.00004 2.10848 A38 2.19265 -0.00001 0.00000 -0.00005 -0.00004 2.19261 A39 2.08309 -0.00001 -0.00005 0.00005 -0.00001 2.08308 A40 2.04195 -0.00002 0.00010 -0.00015 -0.00005 2.04190 A41 2.15815 0.00003 -0.00005 0.00011 0.00006 2.15821 A42 2.13455 0.00001 -0.00005 0.00007 0.00002 2.13457 A43 2.05664 0.00000 -0.00007 0.00004 -0.00004 2.05661 A44 2.09196 -0.00001 0.00012 -0.00011 0.00001 2.09197 A45 2.00038 -0.00000 -0.00002 -0.00001 -0.00002 2.00035 A46 2.07749 0.00001 -0.00002 0.00005 0.00003 2.07752 A47 2.20531 -0.00000 0.00004 -0.00004 -0.00001 2.20530 A48 2.04873 -0.00000 0.00002 -0.00001 0.00001 2.04874 A49 2.11038 0.00000 0.00002 0.00002 0.00004 2.11042 A50 2.12407 -0.00000 -0.00003 -0.00001 -0.00005 2.12402 A51 2.06640 0.00000 0.00002 -0.00000 0.00002 2.06642 A52 2.12107 0.00001 0.00002 0.00001 0.00003 2.12110 A53 2.09571 -0.00001 -0.00004 -0.00001 -0.00005 2.09566 A54 1.92698 0.00005 -0.00026 0.00032 0.00007 1.92705 A55 2.14440 -0.00005 0.00010 -0.00023 -0.00013 2.14427 A56 2.21178 -0.00000 0.00015 -0.00009 0.00006 2.21184 A57 1.92261 0.00004 -0.00009 0.00017 0.00008 1.92269 A58 2.10639 -0.00003 0.00012 -0.00018 -0.00006 2.10633 A59 2.25417 -0.00001 -0.00003 0.00001 -0.00002 2.25416 A60 2.06888 0.00002 -0.00002 0.00006 0.00004 2.06892 A61 2.08493 0.00000 0.00003 -0.00002 0.00001 2.08495 A62 2.12937 -0.00002 -0.00001 -0.00004 -0.00005 2.12932 A63 2.12512 -0.00001 0.00002 -0.00006 -0.00004 2.12508 A64 2.08600 -0.00000 -0.00003 0.00003 0.00000 2.08600 A65 2.07207 0.00001 0.00001 0.00003 0.00004 2.07211 A66 2.00187 0.00003 -0.00063 0.00066 0.00004 2.00191 A67 2.12295 -0.00002 0.00031 -0.00034 -0.00004 2.12291 A68 2.15835 -0.00001 0.00032 -0.00032 0.00000 2.15836 A69 2.10988 -0.00001 -0.00001 -0.00002 -0.00002 2.10985 A70 2.10127 0.00001 -0.00002 0.00008 0.00006 2.10133 A71 2.07202 -0.00001 0.00003 -0.00006 -0.00003 2.07198 A72 2.11052 0.00001 -0.00004 0.00004 0.00000 2.11052 A73 2.07402 -0.00001 -0.00005 0.00002 -0.00003 2.07399 A74 2.09864 -0.00000 0.00010 -0.00007 0.00003 2.09867 A75 2.09132 -0.00002 0.00006 -0.00011 -0.00005 2.09127 A76 2.09863 0.00000 0.00003 -0.00002 0.00000 2.09863 A77 2.09324 0.00002 -0.00009 0.00013 0.00004 2.09328 A78 2.09059 -0.00002 0.00008 -0.00013 -0.00006 2.09053 A79 2.09974 0.00001 -0.00000 0.00002 0.00002 2.09976 A80 2.09285 0.00001 -0.00007 0.00011 0.00004 2.09289 A81 2.09198 0.00004 -0.00009 0.00018 0.00009 2.09208 A82 2.09502 -0.00002 0.00003 -0.00010 -0.00006 2.09496 A83 2.09618 -0.00002 0.00006 -0.00008 -0.00003 2.09615 A84 3.14201 -0.00004 -0.00003 -0.00050 -0.00053 3.14148 A85 3.14102 0.00002 0.00011 0.00050 0.00061 3.14163 D1 0.00649 0.00001 0.00018 0.00023 0.00042 0.00691 D2 3.11970 0.00001 -0.00001 0.00010 0.00009 3.11980 D3 -0.00412 -0.00001 0.00003 -0.00040 -0.00037 -0.00450 D4 3.13244 -0.00000 0.00015 -0.00009 0.00006 3.13250 D5 -2.80602 0.00002 -0.00116 0.00090 -0.00026 -2.80628 D6 -0.72667 0.00000 -0.00074 0.00042 -0.00033 -0.72699 D7 1.39566 0.00001 -0.00096 0.00080 -0.00016 1.39551 D8 3.11266 0.00003 0.00064 0.00054 0.00118 3.11384 D9 -0.00145 0.00002 0.00019 0.00027 0.00046 -0.00099 D10 -0.98021 -0.00002 0.00069 -0.00055 0.00014 -0.98006 D11 1.10675 -0.00000 0.00075 -0.00046 0.00029 1.10704 D12 -3.11860 -0.00000 0.00078 -0.00048 0.00031 -3.11829 D13 2.12739 -0.00001 0.00125 -0.00022 0.00104 2.12843 D14 -2.06884 0.00000 0.00131 -0.00012 0.00118 -2.06766 D15 -0.01100 0.00000 0.00134 -0.00014 0.00120 -0.00980 D16 -0.00370 -0.00001 -0.00013 -0.00006 -0.00019 -0.00389 D17 -3.13811 -0.00001 -0.00011 -0.00017 -0.00029 -3.13840 D18 -3.11413 -0.00002 -0.00065 -0.00037 -0.00102 -3.11515 D19 0.03464 -0.00002 -0.00063 -0.00047 -0.00111 0.03354 D20 -0.00690 -0.00001 -0.00034 0.00001 -0.00033 -0.00724 D21 -3.11850 -0.00000 -0.00014 0.00015 0.00001 -3.11849 D22 0.00368 0.00000 0.00037 -0.00033 0.00004 0.00372 D23 -3.13418 0.00000 0.00003 0.00001 0.00004 -3.13414 D24 0.00623 -0.00002 -0.00020 -0.00040 -0.00059 0.00564 D25 -3.14030 -0.00000 -0.00001 0.00003 0.00002 -3.14028 D26 0.00697 -0.00000 0.00001 -0.00017 -0.00016 0.00681 D27 3.14103 -0.00000 -0.00000 -0.00006 -0.00006 3.14097 D28 -0.00838 0.00002 0.00012 0.00036 0.00048 -0.00790 D29 3.13826 -0.00000 -0.00007 -0.00007 -0.00014 3.13812 D30 -0.92366 0.00002 -0.00086 0.00006 -0.00080 -0.92446 D31 1.24726 -0.00000 -0.00064 -0.00029 -0.00093 1.24633 D32 -2.98810 0.00002 -0.00069 -0.00016 -0.00085 -2.98895 D33 -2.99334 -0.00002 -0.00119 0.00019 -0.00100 -2.99434 D34 -0.82242 -0.00004 -0.00097 -0.00016 -0.00113 -0.82354 D35 1.22540 -0.00002 -0.00102 -0.00003 -0.00105 1.22436 D36 1.17252 0.00001 -0.00091 0.00009 -0.00082 1.17171 D37 -2.93974 -0.00001 -0.00069 -0.00025 -0.00094 -2.94068 D38 -0.89192 0.00000 -0.00074 -0.00012 -0.00086 -0.89278 D39 1.15745 0.00002 0.00036 0.00021 0.00056 1.15802 D40 -0.92711 0.00000 0.00024 0.00012 0.00037 -0.92674 D41 -3.02708 0.00001 0.00030 0.00008 0.00038 -3.02670 D42 -3.07523 0.00002 0.00073 -0.00012 0.00061 -3.07462 D43 1.12339 -0.00000 0.00062 -0.00021 0.00041 1.12381 D44 -0.97657 0.00000 0.00068 -0.00025 0.00043 -0.97615 D45 -0.96831 0.00001 0.00044 -0.00007 0.00037 -0.96794 D46 -3.05287 -0.00001 0.00033 -0.00015 0.00018 -3.05270 D47 1.13035 -0.00000 0.00038 -0.00019 0.00019 1.13054 D48 -3.09962 -0.00001 0.00129 -0.00027 0.00102 -3.09860 D49 0.04717 -0.00001 0.00116 -0.00013 0.00102 0.04820 D50 1.12342 0.00000 0.00126 -0.00020 0.00106 1.12448 D51 -2.01298 0.00000 0.00112 -0.00006 0.00106 -2.01191 D52 -0.98999 0.00004 0.00126 0.00008 0.00134 -0.98865 D53 2.15680 0.00004 0.00112 0.00022 0.00134 2.15815 D54 1.12763 0.00000 0.00046 -0.00025 0.00021 1.12783 D55 -0.97554 -0.00000 0.00055 -0.00038 0.00017 -0.97537 D56 -3.06354 0.00001 0.00046 -0.00024 0.00022 -3.06332 D57 -1.07243 0.00001 0.00019 0.00009 0.00028 -1.07214 D58 3.10760 0.00000 0.00028 -0.00004 0.00024 3.10784 D59 1.01960 0.00001 0.00019 0.00010 0.00030 1.01989 D60 -3.11769 -0.00001 0.00040 -0.00028 0.00013 -3.11756 D61 1.06233 -0.00001 0.00049 -0.00040 0.00009 1.06242 D62 -1.02567 -0.00000 0.00040 -0.00026 0.00014 -1.02553 D63 1.93074 0.00000 -0.00031 0.00033 0.00002 1.93076 D64 -1.24287 -0.00000 -0.00052 0.00018 -0.00034 -1.24321 D65 -2.16946 0.00001 -0.00024 0.00018 -0.00005 -2.16951 D66 0.94012 -0.00000 -0.00045 0.00004 -0.00042 0.93971 D67 -0.10731 0.00001 -0.00041 0.00049 0.00008 -0.10722 D68 3.00227 0.00000 -0.00062 0.00034 -0.00028 3.00199 D69 -0.00099 0.00001 0.00015 -0.00010 0.00004 -0.00095 D70 3.14157 0.00000 -0.00009 0.00014 0.00006 -3.14156 D71 3.13561 0.00001 0.00028 -0.00024 0.00004 3.13566 D72 -0.00501 0.00000 0.00004 0.00001 0.00005 -0.00496 D73 3.14097 0.00000 -0.00002 0.00001 -0.00002 3.14096 D74 0.00782 0.00000 0.00005 -0.00010 -0.00005 0.00778 D75 0.00424 -0.00000 -0.00015 0.00014 -0.00001 0.00422 D76 -3.12891 -0.00000 -0.00007 0.00003 -0.00004 -3.12896 D77 -3.13846 -0.00001 -0.00016 0.00013 -0.00004 -3.13849 D78 0.00307 -0.00000 -0.00015 0.00015 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00214 D80 -3.13947 0.00000 0.00008 -0.00010 -0.00002 -3.13948 D81 -0.00077 -0.00000 0.00014 -0.00017 -0.00003 -0.00080 D82 -3.14100 0.00000 0.00001 0.00001 0.00002 -3.14098 D83 3.13221 -0.00000 0.00006 -0.00005 0.00000 3.13221 D84 -0.00801 0.00000 -0.00007 0.00012 0.00005 -0.00796 D85 0.00127 0.00001 -0.00022 0.00050 0.00028 0.00155 D86 -3.13475 -0.00000 -0.00036 0.00016 -0.00020 -3.13495 D87 3.13881 0.00001 0.00014 0.00013 0.00027 3.13908 D88 0.00279 -0.00000 0.00000 -0.00022 -0.00021 0.00258 D89 -3.04585 -0.00001 -0.00071 -0.00098 -0.00169 -3.04754 D90 0.09632 -0.00002 -0.00060 -0.00117 -0.00177 0.09455 D91 0.09996 -0.00001 -0.00108 -0.00060 -0.00168 0.09828 D92 -3.04105 -0.00002 -0.00098 -0.00078 -0.00176 -3.04282 D93 -3.14137 -0.00000 0.00013 -0.00019 -0.00006 -3.14143 D94 0.00164 -0.00000 -0.00008 0.00009 0.00000 0.00165 D95 0.00028 -0.00001 0.00012 -0.00021 -0.00009 0.00019 D96 -3.13988 -0.00000 -0.00009 0.00007 -0.00003 -3.13991 D97 3.14071 0.00000 -0.00023 0.00033 0.00010 3.14081 D98 -0.00232 0.00000 -0.00002 0.00005 0.00003 -0.00229 D99 -0.00223 0.00000 -0.00010 0.00016 0.00005 -0.00218 D100 3.13792 -0.00000 0.00011 -0.00012 -0.00001 3.13791 D101 -3.13645 -0.00000 0.00005 -0.00020 -0.00015 -3.13660 D102 0.01233 -0.00001 0.00001 -0.00030 -0.00028 0.01205 D103 0.00457 -0.00000 -0.00006 -0.00001 -0.00007 0.00450 D104 -3.12984 -0.00000 -0.00009 -0.00011 -0.00020 -3.13004 D105 3.13747 0.00000 -0.00006 0.00018 0.00012 3.13759 D106 -0.00215 0.00000 -0.00006 0.00015 0.00010 -0.00205 D107 -0.00356 0.00000 0.00004 0.00000 0.00004 -0.00352 D108 3.14001 -0.00000 0.00005 -0.00003 0.00002 3.14003 D109 -0.00245 0.00000 0.00004 0.00002 0.00006 -0.00239 D110 -3.14058 -0.00000 -0.00001 -0.00000 -0.00001 -3.14059 D111 3.13208 0.00000 0.00008 0.00011 0.00019 3.13227 D112 -0.00605 0.00000 0.00002 0.00009 0.00012 -0.00593 D113 0.00045 0.00000 -0.00001 0.00000 -0.00000 0.00045 D114 -3.13980 -0.00000 0.00000 -0.00002 -0.00002 -3.13982 D115 3.14004 0.00000 -0.00001 0.00003 0.00002 3.14006 D116 -0.00021 0.00000 -0.00000 0.00001 0.00001 -0.00020 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D118 -3.14102 -0.00000 -0.00006 0.00002 -0.00005 -3.14107 D119 3.13739 0.00000 0.00004 0.00001 0.00005 3.13744 D120 -0.00288 0.00000 -0.00001 0.00004 0.00002 -0.00285 D121 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14118 -0.00000 0.00005 -0.00003 0.00002 -3.14116 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14119 D124 -0.00093 0.00000 0.00004 -0.00000 0.00004 -0.00089 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.009819 0.000006 NO RMS Displacement 0.002074 0.000004 NO Predicted change in Energy=-3.843986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752130 -1.703982 2.573976 2 9 0 -3.570540 -1.128226 1.738560 3 9 0 -7.009112 -1.120181 -1.434500 4 8 0 -0.870930 0.277676 -1.261148 5 7 0 -2.127866 2.044345 0.714150 6 7 0 1.549493 -1.019802 0.237010 7 7 0 -1.820616 2.737354 -0.404714 8 7 0 -3.480199 3.766599 0.721297 9 7 0 8.652461 0.949675 -1.668488 10 6 0 -1.560123 -0.213315 -0.138184 11 6 0 -0.887323 -1.563540 0.267225 12 6 0 -1.436461 0.806819 1.018566 13 6 0 -3.037077 -0.461999 -0.474842 14 6 0 -0.806611 -2.523887 -0.922648 15 6 0 0.477900 -1.381432 0.876188 16 6 0 -3.969081 -0.903114 0.466311 17 6 0 -3.516900 -0.257070 -1.770769 18 6 0 2.652134 -0.968458 1.060936 19 6 0 -5.304254 -1.131408 0.175963 20 6 0 -4.848533 -0.472609 -2.113609 21 6 0 -3.118312 2.669583 1.369208 22 6 0 2.405226 -1.307934 2.369005 23 6 0 -5.721153 -0.906647 -1.127824 24 6 0 3.947837 -0.565918 0.494694 25 6 0 -2.661778 3.758299 -0.356678 26 6 0 5.128400 -0.600670 1.253190 27 6 0 4.015362 -0.133547 -0.838513 28 6 0 6.338500 -0.211748 0.703188 29 6 0 5.220505 0.257029 -1.400393 30 6 0 6.391836 0.221109 -0.630597 31 6 0 7.637778 0.622703 -1.202705 32 1 0 -1.528278 -2.006944 1.035176 33 1 0 -0.378274 1.031926 1.174033 34 1 0 -1.858325 0.413909 1.943444 35 1 0 -0.152650 -2.116970 -1.695267 36 1 0 -1.798148 -2.690115 -1.351394 37 1 0 -0.406487 -3.488024 -0.598241 38 1 0 -1.069883 1.232425 -1.325816 39 1 0 -2.812124 0.074059 -2.525033 40 1 0 -5.990226 -1.472136 0.942249 41 1 0 -5.207381 -0.310099 -3.123661 42 1 0 -3.531539 2.301112 2.297844 43 1 0 3.088322 -1.342007 3.205722 44 1 0 -2.675818 4.518367 -1.125919 45 1 0 5.109243 -0.940513 2.283307 46 1 0 3.104865 -0.107416 -1.426377 47 1 0 7.244674 -0.243650 1.298606 48 1 0 5.260931 0.591186 -2.431751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440145 0.000000 3 F 8.754746 4.678905 0.000000 4 O 4.611883 4.273489 6.297725 0.000000 5 N 5.079693 3.632621 6.201411 2.933054 0.000000 6 N 2.562284 5.336773 8.720880 3.128318 4.810366 7 N 5.934398 4.753795 6.546872 2.772256 1.351488 8 N 7.160466 5.000230 6.401665 4.786539 2.189752 9 N 9.351771 12.857970 15.799491 9.555756 11.094625 10 C 3.863213 2.898450 5.674005 1.406096 2.479079 11 C 2.833483 3.090952 6.369360 2.392962 3.841291 12 C 3.676051 2.969357 6.386337 2.407678 1.449890 13 C 5.019552 2.372255 4.138987 2.420245 2.919268 14 C 3.915137 4.082794 6.379922 2.822671 5.029271 15 C 1.749779 4.147007 7.839826 3.023273 4.307228 16 C 5.231966 1.352083 3.591934 3.738572 3.484108 17 C 6.260589 3.616239 3.612975 2.747148 3.660703 18 C 2.537776 6.261500 9.979474 4.399648 5.660887 19 C 6.538967 2.333984 2.345264 4.868795 4.523770 20 C 7.406561 4.111241 2.355556 4.136537 4.661899 21 C 5.963208 3.842432 6.112399 4.206033 1.342016 22 C 1.712190 6.011617 10.155377 5.140561 5.875818 23 C 7.499497 3.590319 1.341076 4.994503 5.001294 24 C 3.978837 7.641295 11.139288 5.197609 6.616328 25 C 7.076723 5.393885 6.622733 4.017454 2.090304 26 C 4.702502 8.728429 12.442378 6.563943 7.742097 27 C 4.975946 8.073203 11.084569 4.921745 6.700240 28 C 6.077347 10.005049 13.548200 7.488260 8.761816 29 C 6.293453 9.436866 12.306966 6.093061 7.852664 30 C 6.766207 10.328725 13.491876 7.290306 8.815773 31 C 8.190784 11.719351 14.752043 8.515901 10.053019 32 H 2.767661 2.331895 6.076611 3.305253 4.107981 33 H 3.274575 3.895576 7.443388 2.596480 2.073055 34 H 3.420162 2.313404 6.347798 3.356027 2.059645 35 H 4.383563 4.944771 6.933445 2.537462 5.198395 36 H 4.783818 3.889562 5.442953 3.110572 5.175934 37 H 3.819445 4.586994 7.064040 3.851707 5.940759 38 H 5.210623 4.606122 6.389133 0.977400 2.437211 39 H 6.470334 4.494320 4.497797 2.325317 3.852601 40 H 6.940868 2.570460 2.609777 5.841575 5.228336 41 H 8.361922 5.195168 2.599179 4.755969 5.454870 42 H 5.870847 3.474863 6.142406 4.882577 2.131740 43 H 2.447023 6.821929 11.114812 6.184818 6.699546 44 H 8.009848 6.394512 7.117997 4.610788 3.131595 45 H 4.433036 8.698886 12.677102 7.057593 7.984195 46 H 4.907873 7.457876 10.164561 3.997817 6.049248 47 H 6.775859 10.860243 14.539896 8.525675 9.665454 48 H 7.117190 9.916792 12.428888 6.250466 8.161047 6 7 8 9 10 6 N 0.000000 7 N 5.087796 0.000000 8 N 6.960026 2.254210 0.000000 9 N 7.613272 10.699451 12.682569 0.000000 10 C 3.234332 2.974112 4.501679 10.391883 0.000000 11 C 2.496925 4.451991 5.944709 10.053392 1.562089 12 C 3.586544 2.429047 3.609090 10.441600 1.547268 13 C 4.674880 3.423530 4.416803 11.834817 1.535114 14 C 3.026269 5.383040 7.029996 10.104254 2.553802 15 C 1.299090 4.887564 6.495595 8.873155 2.558707 16 C 5.524568 4.315970 4.702153 12.934199 2.577657 17 C 5.502842 3.702710 4.733038 12.229474 2.548769 18 C 1.377428 5.990548 7.755103 6.865341 4.444236 19 C 6.854927 5.238343 5.255001 14.231050 3.867829 20 C 6.838096 4.732068 5.280143 13.582998 3.844889 21 C 6.056553 2.198955 1.324460 12.277490 3.607116 22 C 2.315319 6.474227 7.943806 7.773422 4.817487 23 C 7.398505 5.386634 5.502759 14.503070 4.332929 24 C 2.454478 6.707875 8.602195 5.395356 5.555401 25 C 6.396680 1.323702 1.353481 11.731207 4.127360 26 C 3.743911 7.885422 9.667674 4.833091 6.842683 27 C 2.832439 6.518351 8.592298 4.833727 5.619862 28 C 4.879023 8.746189 10.594075 3.511149 7.943309 29 C 4.217549 7.531320 9.618779 3.511403 6.913126 30 C 5.073548 8.592257 10.576161 2.591997 7.979025 31 C 6.468216 9.724699 11.713039 1.163377 9.296963 32 H 3.329292 4.966599 6.102648 10.940696 2.143570 33 H 2.967134 2.735193 4.159969 9.467886 2.160858 34 H 4.071937 3.303583 3.919776 11.126982 2.194427 35 H 2.799065 5.292646 7.178353 9.323894 2.833618 36 H 4.064440 5.509458 6.986737 11.070856 2.768225 37 H 3.258162 6.386904 7.988644 10.144118 3.502319 38 H 3.791580 1.917509 4.052448 9.732488 1.934159 39 H 5.277226 3.545699 4.961838 11.529834 2.710560 40 H 7.586128 6.076164 5.813209 15.069486 4.730516 41 H 7.579784 5.305640 5.863985 13.992847 4.714332 42 H 6.410335 3.228217 2.153088 12.884410 4.017843 43 H 3.359324 7.333083 8.684220 7.743989 5.836411 44 H 7.098038 2.103215 2.150440 11.889484 4.960767 45 H 4.106755 8.293076 9.918432 5.634171 7.132523 46 H 2.453261 5.779003 7.936219 5.652599 4.840740 47 H 5.845039 9.693666 11.464653 3.494215 8.921307 48 H 4.846890 7.672238 9.819996 3.494790 7.241164 11 12 13 14 15 11 C 0.000000 12 C 2.546500 0.000000 13 C 2.526955 2.530245 0.000000 14 C 1.531202 3.906229 3.070324 0.000000 15 C 1.505931 2.910926 3.876300 2.488168 0.000000 16 C 3.158011 3.105321 1.396060 3.815407 4.491372 17 C 3.574208 3.638746 1.397015 3.633653 4.922295 18 C 3.675847 4.457579 5.914578 4.279823 2.220805 19 C 4.438958 4.407553 2.451887 4.834742 5.829762 20 C 4.748651 4.805173 2.442753 4.686497 6.175413 21 C 4.910296 2.534061 3.635096 6.129331 5.439350 22 C 3.914548 4.588510 6.198527 4.757039 2.438954 23 C 5.073814 5.089356 2.797921 5.177865 6.532208 24 C 4.942242 5.581175 7.052646 5.333599 3.584838 25 C 5.644458 3.479070 4.238599 6.574787 6.147712 26 C 6.171561 6.718145 8.347475 6.607374 4.730632 27 C 5.225309 5.835701 7.069443 5.382586 4.124446 28 C 7.364096 7.847736 9.452609 7.683876 5.978689 29 C 6.587942 7.104142 8.340342 6.654913 5.509962 30 C 7.548325 8.021535 9.454908 7.709600 6.309769 31 C 8.922875 9.343969 10.754482 9.015940 7.720247 32 H 1.094157 2.815309 2.635050 2.149676 2.107437 33 H 2.796046 1.092979 3.466963 4.150102 2.577992 34 H 2.768186 1.089837 2.829271 4.236889 3.133725 35 H 2.167350 4.190657 3.542356 1.090957 2.747906 36 H 2.172258 4.239820 2.695884 1.092978 3.443133 37 H 2.164226 4.703252 4.011490 1.093114 2.719156 38 H 3.223124 2.410736 2.732230 3.787049 3.751893 39 H 3.766072 3.871237 2.131019 3.652265 4.950859 40 H 5.148168 5.092763 3.427771 5.608376 6.469099 41 H 5.633128 5.711864 3.427759 5.395562 7.033417 42 H 5.104001 2.873816 3.945512 6.409167 5.626530 43 H 4.948696 5.465781 7.200103 5.797481 3.498941 44 H 6.490698 4.462109 5.035717 7.288936 6.982979 45 H 6.357008 6.891950 8.613878 6.912493 4.860426 46 H 4.574511 5.238055 6.225319 4.625227 3.718315 47 H 8.302723 8.748943 10.435861 8.657750 6.874752 48 H 7.051833 7.536992 8.590438 6.985424 6.140934 16 17 18 19 20 16 C 0.000000 17 C 2.371997 0.000000 18 C 6.648183 6.825072 0.000000 19 C 1.385318 2.783679 8.007112 0.000000 20 C 2.759485 1.391849 8.159878 2.425662 0.000000 21 C 3.781956 4.310873 6.828501 4.544195 4.999705 22 C 6.664527 7.301618 1.373773 8.017273 8.567883 23 C 2.368763 2.386224 8.654850 1.387150 1.386228 24 C 7.924146 7.807048 1.470208 9.274834 9.175405 25 C 4.910715 4.342128 7.251863 5.583513 5.076346 26 C 9.136455 9.165348 2.510801 10.501541 10.530476 27 C 8.126877 7.590739 2.482614 9.427626 8.961554 28 C 10.333457 10.161271 3.780197 11.690913 11.539155 29 C 9.448757 8.760349 3.762511 10.732344 10.120601 30 C 10.479298 9.985574 4.273374 11.801625 11.358981 31 C 11.825097 11.203729 5.701974 13.132929 12.567315 32 H 2.738534 3.858757 4.307547 3.970240 4.826295 33 H 4.139945 4.492699 3.632864 5.471876 5.749385 34 H 2.893399 4.122676 4.799375 4.169702 5.117316 35 H 4.550935 3.844880 4.096651 5.568829 4.993020 36 H 3.348190 3.008270 5.346817 4.129790 3.847486 37 H 4.528477 4.635574 4.296073 5.490095 5.578605 38 H 4.022138 2.899047 4.939016 5.076706 4.219710 39 H 3.352842 1.084098 6.618469 3.867718 2.148273 40 H 2.152982 3.867066 8.657839 1.083442 3.411860 41 H 3.843560 2.165838 8.928396 3.401684 1.084153 42 H 3.716587 4.806050 7.103368 4.407617 5.374841 43 H 7.583135 8.340953 2.220339 8.925196 9.593998 44 H 5.796566 4.891630 7.954536 6.365809 5.532274 45 H 9.258447 9.555782 2.744514 10.626300 10.895371 46 H 7.365875 6.632403 2.670783 8.621446 7.991382 47 H 11.263920 11.190742 4.655454 12.630282 12.567469 48 H 9.789015 8.843458 4.630030 11.017742 10.170257 21 22 23 24 25 21 C 0.000000 22 C 6.879659 0.000000 23 C 5.079308 8.855896 0.000000 24 C 7.820723 2.538361 9.810098 0.000000 25 C 2.091030 7.666198 5.631711 7.944224 0.000000 26 C 8.872219 3.026705 11.111960 1.403657 9.070786 27 C 7.976270 3.776228 9.771444 1.403192 7.743567 28 C 9.908428 4.409899 12.217640 2.425732 9.893917 29 C 9.111914 4.958152 11.006740 2.426578 8.687843 30 C 10.021834 5.218107 12.175532 2.803359 9.723922 31 C 11.247130 6.622996 13.446396 4.231980 10.799471 32 H 4.950726 4.211908 4.844526 5.688278 6.038220 33 H 3.198097 3.827633 6.132126 4.661528 3.871766 34 H 2.646768 4.617761 5.108619 6.063865 4.137757 35 H 6.410714 4.869865 5.726701 4.900580 6.527352 36 H 6.153931 5.781017 4.315172 6.398171 6.581592 37 H 7.010062 4.632826 5.932085 5.356617 7.593015 38 H 3.677586 5.672875 5.123393 5.632566 3.139012 39 H 4.689947 7.285757 3.372896 7.431379 4.277615 40 H 5.058065 8.517407 2.162725 9.989326 6.334290 41 H 5.781745 9.440172 2.145506 9.847636 5.539688 42 H 1.081154 6.948054 5.178738 8.210498 3.150613 43 H 7.614982 1.080683 9.827310 2.948008 8.471567 44 H 3.136791 8.483943 6.221322 8.505830 1.081496 45 H 9.031115 2.730211 11.354931 2.165254 9.457120 46 H 7.365796 4.041740 8.867159 2.147403 7.024399 47 H 10.764914 5.069389 13.207566 3.408704 10.811722 48 H 9.432854 5.899913 11.160193 3.409866 8.780994 26 27 28 29 30 26 C 0.000000 27 C 2.415011 0.000000 28 C 1.384956 2.789253 0.000000 29 C 2.790274 1.385867 2.427904 0.000000 30 C 2.412518 2.411771 1.403280 1.402103 0.000000 31 C 3.718203 3.718393 2.452929 2.452755 1.428621 32 H 6.807092 6.144287 8.075837 7.523539 8.394475 33 H 5.744136 4.971188 6.847151 6.210834 7.053262 34 H 7.093670 6.522208 8.313701 7.830434 8.644537 35 H 6.235548 4.694712 7.177569 5.881634 7.030678 36 H 7.689390 6.371498 8.750352 7.612460 8.721847 37 H 6.511497 5.555447 7.610687 6.806754 7.744411 38 H 6.959182 5.288011 7.815793 6.365998 7.561966 39 H 8.819419 7.035767 9.707575 8.113040 9.398052 40 H 11.157060 10.250597 12.395290 11.582680 12.595888 41 H 11.228073 9.503266 12.163956 10.584521 11.876000 42 H 9.192725 8.527603 10.308980 9.718720 10.553462 43 H 2.919569 4.321530 4.254858 5.321599 5.298479 44 H 9.631745 8.154434 10.342995 8.976985 10.046597 45 H 1.084898 3.404928 2.130481 3.875066 3.388989 46 H 3.393828 1.084099 3.873284 2.146958 3.397848 47 H 2.146657 3.873997 1.084754 3.410650 2.159898 48 H 3.875161 2.148276 3.410821 1.084894 2.158717 31 32 33 34 35 31 C 0.000000 32 H 9.794883 0.000000 33 H 8.370988 3.252156 0.000000 34 H 10.005890 2.606609 1.778901 0.000000 35 H 8.272799 3.059375 4.266068 4.749199 0.000000 36 H 10.001679 2.497052 4.716716 4.527090 1.776065 37 H 9.053930 2.473876 4.855069 4.877814 1.774172 38 H 8.729850 4.034591 2.601493 3.461165 3.492315 39 H 10.547512 4.319018 4.530367 4.581758 3.544280 40 H 13.953913 4.494846 6.149639 4.651039 6.438136 41 H 13.021455 5.806118 6.602384 6.116854 5.554763 42 H 11.824743 4.915967 3.580065 2.546916 6.846990 43 H 6.632636 5.144551 4.666969 5.398695 5.926564 44 H 11.025079 6.968993 4.766945 5.189977 7.121673 45 H 4.581421 6.837528 5.935811 7.106122 6.700793 46 H 4.596782 5.579737 4.493606 6.021688 3.836928 47 H 2.676127 8.952277 7.729938 9.149469 8.197134 48 H 2.675995 8.053771 6.707948 8.358084 6.097818 36 37 38 39 40 36 H 0.000000 37 H 1.772179 0.000000 38 H 3.989655 4.822043 0.000000 39 H 3.169579 4.710419 2.411502 0.000000 40 H 4.931307 6.133111 6.055456 4.951070 0.000000 41 H 4.519765 6.286933 4.767654 2.498637 4.300558 42 H 6.421365 7.188000 4.509185 5.360733 4.703209 43 H 6.816326 5.593676 6.667323 8.346380 9.357365 44 H 7.265215 8.338501 3.662840 4.661327 7.151835 45 H 7.999014 6.724315 7.478571 9.321885 11.192823 46 H 5.542156 4.944078 4.385637 6.020859 9.497028 47 H 9.735518 8.524333 8.842976 10.763844 13.296569 48 H 7.859053 7.219511 6.458598 8.090139 11.926010 41 42 43 44 45 41 H 0.000000 42 H 6.246565 0.000000 43 H 10.485447 7.610461 0.000000 44 H 5.806364 4.167809 9.291523 0.000000 45 H 11.664710 9.228838 2.257469 10.100959 0.000000 46 H 8.486182 7.982023 4.793832 7.409753 4.298062 47 H 13.214179 11.117601 4.703056 11.268153 2.452614 48 H 10.529797 10.129188 6.343388 8.950974 4.959928 46 47 48 46 H 0.000000 47 H 4.958035 0.000000 48 H 2.479404 4.306710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740054 0.0624124 0.0594854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6457952859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000006 0.000093 -0.000127 Rot= 1.000000 -0.000035 -0.000000 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3243 503. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20941420 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034555 -0.000001981 0.000083551 2 9 0.000003891 -0.000011877 0.000011427 3 9 0.000020081 0.000004481 -0.000000691 4 8 -0.000060984 0.000012228 0.000012892 5 7 0.000011414 -0.000041194 -0.000057936 6 7 -0.000039746 0.000012203 -0.000015625 7 7 0.000022275 0.000004624 0.000053891 8 7 -0.000036119 0.000044040 0.000046886 9 7 0.000037762 0.000028625 -0.000017255 10 6 0.000023555 0.000043132 -0.000054083 11 6 0.000000312 -0.000016724 0.000028810 12 6 -0.000008638 -0.000008448 0.000032699 13 6 0.000008491 -0.000018854 0.000100054 14 6 0.000002604 0.000012393 0.000014329 15 6 0.000010126 0.000006871 -0.000103648 16 6 0.000019766 0.000025236 -0.000071395 17 6 -0.000030500 -0.000004467 -0.000034535 18 6 0.000049454 0.000011497 0.000024125 19 6 -0.000004796 -0.000005589 0.000000426 20 6 0.000050859 0.000020118 -0.000010732 21 6 0.000001158 0.000024218 0.000008768 22 6 -0.000033783 -0.000026519 -0.000036517 23 6 -0.000050502 -0.000014384 0.000028299 24 6 -0.000029399 0.000000848 -0.000004142 25 6 0.000006702 -0.000046558 -0.000032735 26 6 -0.000021799 -0.000011182 0.000021056 27 6 0.000010828 -0.000014758 0.000008837 28 6 0.000050344 0.000011110 -0.000011533 29 6 -0.000009247 0.000012999 -0.000033391 30 6 0.000000840 0.000009737 0.000013754 31 6 -0.000048524 -0.000043676 0.000020548 32 1 -0.000019934 0.000013477 -0.000010133 33 1 -0.000002022 -0.000001269 0.000000507 34 1 0.000012536 -0.000001724 -0.000005111 35 1 0.000004729 -0.000000249 -0.000012560 36 1 0.000003806 -0.000000649 -0.000000443 37 1 0.000003207 0.000002607 -0.000002965 38 1 0.000019854 -0.000024227 0.000010716 39 1 -0.000004910 0.000004919 -0.000001482 40 1 0.000000653 0.000000897 -0.000000170 41 1 -0.000002723 0.000003277 0.000000748 42 1 0.000006976 -0.000014673 -0.000006675 43 1 -0.000008471 -0.000012190 0.000001113 44 1 -0.000001068 0.000001242 0.000011195 45 1 0.000006224 0.000009437 -0.000014832 46 1 -0.000001972 0.000002484 0.000000779 47 1 -0.000007779 -0.000001887 -0.000005867 48 1 -0.000000087 0.000000380 0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103648 RMS 0.000026490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067919 RMS 0.000012831 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= -3.46D-07 DEPred=-3.84D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 6.41D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00341 0.00396 0.00695 0.00723 Eigenvalues --- 0.00959 0.01076 0.01277 0.01489 0.01618 Eigenvalues --- 0.01687 0.01749 0.01785 0.01867 0.02007 Eigenvalues --- 0.02059 0.02068 0.02128 0.02133 0.02157 Eigenvalues --- 0.02168 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02390 0.02498 0.02508 0.02690 Eigenvalues --- 0.02915 0.03807 0.04429 0.04807 0.04978 Eigenvalues --- 0.05404 0.05600 0.05647 0.05690 0.05873 Eigenvalues --- 0.06633 0.07722 0.08227 0.09343 0.12829 Eigenvalues --- 0.14668 0.15932 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16090 0.16254 0.16921 Eigenvalues --- 0.17139 0.18589 0.19097 0.21967 0.22280 Eigenvalues --- 0.22585 0.23127 0.23350 0.23609 0.24045 Eigenvalues --- 0.24174 0.24614 0.24714 0.24945 0.24996 Eigenvalues --- 0.24998 0.25140 0.25321 0.25726 0.25956 Eigenvalues --- 0.26746 0.27542 0.28529 0.29145 0.30659 Eigenvalues --- 0.31140 0.31751 0.33111 0.33579 0.34425 Eigenvalues --- 0.34448 0.34494 0.34562 0.34790 0.35084 Eigenvalues --- 0.35364 0.35399 0.35422 0.35476 0.35491 Eigenvalues --- 0.35529 0.35609 0.35838 0.35863 0.36009 Eigenvalues --- 0.36215 0.40007 0.41103 0.41575 0.42301 Eigenvalues --- 0.42821 0.42976 0.44600 0.45402 0.46199 Eigenvalues --- 0.46392 0.46640 0.47413 0.47462 0.47527 Eigenvalues --- 0.48026 0.48106 0.48833 0.49835 0.52074 Eigenvalues --- 0.52942 0.53752 0.55264 0.56559 0.60401 Eigenvalues --- 0.62662 0.64980 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.75567376D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15971 0.21426 -0.19522 -0.25618 -0.04281 RFO-DIIS coefs: 0.03469 0.03908 0.01142 0.01491 0.02015 Iteration 1 RMS(Cart)= 0.00130801 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30660 0.00007 0.00022 0.00006 0.00029 3.30689 R2 3.23557 -0.00003 0.00009 -0.00015 -0.00007 3.23550 R3 2.55507 0.00001 0.00011 -0.00006 0.00005 2.55512 R4 2.53427 -0.00002 -0.00017 0.00008 -0.00009 2.53418 R5 2.65714 -0.00004 -0.00013 0.00002 -0.00011 2.65703 R6 1.84702 -0.00003 -0.00000 -0.00004 -0.00004 1.84698 R7 2.55394 -0.00004 -0.00001 -0.00007 -0.00007 2.55387 R8 2.73989 -0.00002 -0.00012 0.00006 -0.00006 2.73983 R9 2.53604 0.00002 0.00012 -0.00005 0.00007 2.53611 R10 2.45492 -0.00001 -0.00010 0.00005 -0.00004 2.45488 R11 2.60296 0.00003 0.00006 0.00002 0.00008 2.60304 R12 2.50144 -0.00000 -0.00001 0.00001 -0.00000 2.50143 R13 2.50287 0.00001 -0.00011 0.00011 0.00000 2.50287 R14 2.55771 0.00004 0.00004 0.00003 0.00007 2.55778 R15 2.19846 0.00005 0.00001 0.00003 0.00004 2.19850 R16 2.95192 -0.00001 0.00034 -0.00025 0.00009 2.95201 R17 2.92391 -0.00001 0.00006 -0.00006 -0.00000 2.92391 R18 2.90095 -0.00001 0.00021 -0.00021 0.00000 2.90095 R19 2.89355 -0.00001 0.00010 -0.00012 -0.00002 2.89353 R20 2.84580 -0.00001 0.00002 -0.00004 -0.00003 2.84577 R21 2.06766 0.00000 -0.00006 0.00004 -0.00003 2.06763 R22 2.06543 -0.00000 0.00001 -0.00001 -0.00001 2.06543 R23 2.05949 -0.00001 -0.00005 0.00001 -0.00003 2.05946 R24 2.63817 -0.00005 0.00001 -0.00011 -0.00010 2.63807 R25 2.63998 0.00003 0.00010 0.00000 0.00010 2.64008 R26 2.06161 0.00001 0.00000 0.00002 0.00002 2.06163 R27 2.06543 -0.00000 -0.00004 0.00002 -0.00003 2.06540 R28 2.06569 0.00000 -0.00003 0.00002 -0.00001 2.06568 R29 2.61787 0.00001 -0.00008 0.00006 -0.00002 2.61786 R30 2.63021 -0.00003 -0.00005 -0.00002 -0.00007 2.63015 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00005 0.00003 -0.00002 2.59603 R33 2.77829 -0.00001 0.00008 -0.00008 -0.00001 2.77829 R34 2.62133 -0.00001 0.00009 -0.00007 0.00002 2.62136 R35 2.04741 -0.00000 0.00002 -0.00002 0.00001 2.04741 R36 2.61959 0.00003 0.00004 0.00003 0.00007 2.61966 R37 2.04875 0.00000 0.00004 -0.00002 0.00002 2.04877 R38 2.04308 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04219 -0.00000 0.00002 -0.00003 -0.00000 2.04219 R40 2.65253 0.00001 0.00002 0.00002 0.00004 2.65257 R41 2.65165 -0.00001 0.00018 -0.00013 0.00005 2.65170 R42 2.04373 -0.00000 -0.00001 -0.00000 -0.00001 2.04372 R43 2.61719 0.00003 -0.00006 0.00010 0.00004 2.61722 R44 2.05016 -0.00002 -0.00000 -0.00005 -0.00005 2.05011 R45 2.61891 0.00000 -0.00009 0.00006 -0.00003 2.61888 R46 2.04865 0.00000 -0.00005 0.00003 -0.00002 2.04863 R47 2.65181 -0.00001 0.00011 -0.00009 0.00002 2.65183 R48 2.04989 -0.00001 0.00002 -0.00004 -0.00002 2.04987 R49 2.64959 0.00001 0.00004 0.00000 0.00004 2.64963 R50 2.05015 -0.00001 0.00004 -0.00006 -0.00001 2.05014 R51 2.69970 -0.00002 -0.00007 0.00000 -0.00007 2.69963 A1 1.56331 -0.00001 -0.00002 -0.00005 -0.00008 1.56324 A2 1.86938 0.00001 -0.00003 0.00008 0.00005 1.86943 A3 2.09795 -0.00001 0.00001 0.00007 0.00008 2.09803 A4 1.91026 0.00000 0.00005 -0.00010 -0.00005 1.91021 A5 2.27459 0.00001 -0.00004 0.00003 -0.00001 2.27458 A6 1.95669 -0.00001 0.00010 -0.00010 -0.00000 1.95669 A7 1.79362 0.00000 -0.00000 0.00005 0.00005 1.79367 A8 1.79191 -0.00004 0.00013 -0.00019 -0.00007 1.79184 A9 1.87338 0.00001 0.00004 0.00004 0.00008 1.87347 A10 1.90463 0.00001 0.00000 0.00022 0.00022 1.90486 A11 1.93157 -0.00002 0.00003 -0.00004 -0.00001 1.93156 A12 1.91925 -0.00003 -0.00011 -0.00010 -0.00021 1.91904 A13 1.90845 0.00000 -0.00002 -0.00006 -0.00008 1.90838 A14 1.92587 0.00001 0.00006 -0.00006 -0.00001 1.92586 A15 1.94244 0.00003 0.00004 0.00004 0.00007 1.94251 A16 1.97239 -0.00001 -0.00003 -0.00001 -0.00004 1.97234 A17 1.85473 -0.00002 -0.00010 -0.00006 -0.00016 1.85457 A18 1.92015 -0.00002 -0.00003 -0.00010 -0.00013 1.92003 A19 1.89877 0.00000 0.00015 -0.00006 0.00009 1.89886 A20 1.87156 0.00002 -0.00002 0.00020 0.00018 1.87174 A21 1.94729 -0.00003 0.00001 -0.00008 -0.00006 1.94723 A22 1.89205 0.00000 0.00005 0.00000 0.00005 1.89211 A23 1.87686 0.00002 -0.00007 0.00008 0.00002 1.87687 A24 1.89601 0.00001 -0.00001 0.00004 0.00003 1.89604 A25 1.94530 0.00001 -0.00005 0.00001 -0.00004 1.94527 A26 1.90531 -0.00001 0.00007 -0.00007 0.00000 1.90531 A27 2.14795 0.00003 0.00014 -0.00001 0.00014 2.14809 A28 2.10612 -0.00002 -0.00007 0.00000 -0.00007 2.10605 A29 2.02910 -0.00001 -0.00007 0.00000 -0.00007 2.02903 A30 1.92623 0.00001 -0.00008 0.00013 0.00005 1.92628 A31 1.93093 0.00000 0.00001 -0.00001 0.00001 1.93093 A32 1.91969 -0.00001 -0.00002 -0.00005 -0.00006 1.91963 A33 1.89940 -0.00000 0.00004 -0.00002 0.00002 1.89942 A34 1.89625 -0.00000 0.00005 -0.00006 -0.00001 1.89624 A35 1.89056 0.00000 -0.00000 -0.00000 -0.00001 1.89055 A36 1.98170 0.00000 -0.00007 0.00007 -0.00001 1.98169 A37 2.10848 -0.00001 0.00011 -0.00012 -0.00000 2.10848 A38 2.19261 0.00001 -0.00005 0.00006 0.00001 2.19261 A39 2.08308 -0.00001 0.00005 -0.00007 -0.00002 2.08306 A40 2.04190 -0.00001 -0.00010 0.00004 -0.00006 2.04184 A41 2.15821 0.00002 0.00005 0.00003 0.00008 2.15829 A42 2.13457 0.00000 0.00003 -0.00001 0.00002 2.13460 A43 2.05661 0.00000 -0.00015 0.00014 -0.00001 2.05660 A44 2.09197 -0.00001 0.00012 -0.00013 -0.00001 2.09196 A45 2.00035 -0.00001 -0.00003 -0.00000 -0.00003 2.00032 A46 2.07752 -0.00001 0.00006 -0.00006 0.00000 2.07753 A47 2.20530 0.00001 -0.00003 0.00006 0.00003 2.20533 A48 2.04874 -0.00000 0.00003 -0.00003 0.00000 2.04875 A49 2.11042 0.00000 0.00005 -0.00003 0.00003 2.11045 A50 2.12402 0.00000 -0.00009 0.00006 -0.00003 2.12399 A51 2.06642 0.00000 0.00003 -0.00001 0.00003 2.06645 A52 2.12110 0.00000 0.00007 -0.00005 0.00002 2.12112 A53 2.09566 -0.00000 -0.00010 0.00005 -0.00005 2.09561 A54 1.92705 0.00002 -0.00011 0.00017 0.00006 1.92710 A55 2.14427 -0.00002 -0.00001 -0.00013 -0.00015 2.14413 A56 2.21184 0.00001 0.00013 -0.00004 0.00009 2.21193 A57 1.92269 0.00003 0.00003 0.00009 0.00011 1.92280 A58 2.10633 -0.00003 0.00005 -0.00017 -0.00012 2.10621 A59 2.25416 -0.00000 -0.00008 0.00008 0.00000 2.25416 A60 2.06892 0.00001 0.00004 0.00002 0.00006 2.06898 A61 2.08495 -0.00000 0.00004 -0.00003 0.00001 2.08495 A62 2.12932 -0.00001 -0.00008 0.00001 -0.00007 2.12925 A63 2.12508 0.00001 -0.00011 0.00012 0.00001 2.12509 A64 2.08600 -0.00001 0.00003 -0.00005 -0.00002 2.08598 A65 2.07211 -0.00000 0.00008 -0.00008 0.00001 2.07212 A66 2.00191 0.00002 -0.00006 0.00006 0.00000 2.00191 A67 2.12291 -0.00001 -0.00002 0.00001 -0.00001 2.12291 A68 2.15836 -0.00001 0.00008 -0.00008 0.00000 2.15836 A69 2.10985 0.00000 -0.00005 0.00004 -0.00001 2.10985 A70 2.10133 0.00001 0.00003 0.00002 0.00006 2.10138 A71 2.07198 -0.00001 0.00002 -0.00006 -0.00005 2.07194 A72 2.11052 0.00001 -0.00005 0.00007 0.00002 2.11055 A73 2.07399 -0.00001 -0.00004 -0.00000 -0.00005 2.07394 A74 2.09867 -0.00000 0.00009 -0.00007 0.00002 2.09869 A75 2.09127 -0.00001 -0.00003 -0.00001 -0.00005 2.09122 A76 2.09863 0.00000 0.00001 0.00000 0.00001 2.09864 A77 2.09328 0.00001 0.00002 0.00001 0.00004 2.09332 A78 2.09053 -0.00001 -0.00004 -0.00002 -0.00005 2.09048 A79 2.09976 0.00001 0.00002 0.00001 0.00003 2.09979 A80 2.09289 0.00000 0.00002 0.00000 0.00002 2.09292 A81 2.09208 0.00001 0.00009 -0.00001 0.00008 2.09215 A82 2.09496 -0.00001 -0.00008 0.00001 -0.00007 2.09489 A83 2.09615 -0.00000 -0.00001 -0.00000 -0.00001 2.09614 A84 3.14148 0.00000 0.00052 -0.00039 0.00013 3.14160 A85 3.14163 -0.00002 0.00007 -0.00088 -0.00081 3.14083 D1 0.00691 -0.00001 -0.00001 -0.00010 -0.00011 0.00680 D2 3.11980 -0.00000 -0.00022 0.00007 -0.00015 3.11964 D3 -0.00450 0.00001 -0.00003 0.00020 0.00017 -0.00433 D4 3.13250 0.00000 0.00025 0.00002 0.00026 3.13276 D5 -2.80628 0.00002 -0.00019 0.00042 0.00023 -2.80605 D6 -0.72699 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-0.00000 0.00020 -0.00008 0.00012 -3.07450 D43 1.12381 0.00001 0.00013 -0.00006 0.00007 1.12388 D44 -0.97615 0.00000 0.00009 -0.00001 0.00007 -0.97608 D45 -0.96794 -0.00001 0.00014 -0.00026 -0.00012 -0.96805 D46 -3.05270 0.00000 0.00008 -0.00024 -0.00016 -3.05286 D47 1.13054 -0.00000 0.00003 -0.00019 -0.00016 1.13037 D48 -3.09860 -0.00000 0.00080 -0.00048 0.00031 -3.09828 D49 0.04820 -0.00000 0.00058 -0.00016 0.00042 0.04862 D50 1.12448 -0.00002 0.00074 -0.00047 0.00027 1.12475 D51 -2.01191 -0.00001 0.00052 -0.00015 0.00037 -2.01154 D52 -0.98865 0.00001 0.00085 -0.00027 0.00058 -0.98807 D53 2.15815 0.00001 0.00064 0.00005 0.00069 2.15883 D54 1.12783 0.00000 0.00035 -0.00043 -0.00008 1.12776 D55 -0.97537 -0.00000 0.00034 -0.00048 -0.00014 -0.97551 D56 -3.06332 -0.00000 0.00035 -0.00045 -0.00010 -3.06341 D57 -1.07214 0.00001 0.00039 -0.00037 0.00002 -1.07212 D58 3.10784 0.00000 0.00038 -0.00043 -0.00004 3.10780 D59 1.01989 0.00000 0.00039 -0.00039 0.00000 1.01989 D60 -3.11756 -0.00000 0.00034 -0.00052 -0.00018 -3.11774 D61 1.06242 -0.00001 0.00034 -0.00057 -0.00024 1.06218 D62 -1.02553 -0.00001 0.00034 -0.00054 -0.00019 -1.02572 D63 1.93076 -0.00001 -0.00017 0.00015 -0.00002 1.93074 D64 -1.24321 -0.00001 -0.00041 0.00034 -0.00007 -1.24328 D65 -2.16951 0.00000 -0.00016 0.00011 -0.00005 -2.16956 D66 0.93971 0.00001 -0.00041 0.00031 -0.00010 0.93961 D67 -0.10722 0.00000 -0.00001 0.00011 0.00009 -0.10713 D68 3.00199 0.00001 -0.00025 0.00030 0.00004 3.00204 D69 -0.00095 -0.00000 0.00005 -0.00002 0.00003 -0.00092 D70 -3.14156 0.00000 -0.00005 0.00016 0.00011 -3.14145 D71 3.13566 -0.00001 0.00026 -0.00034 -0.00007 3.13558 D72 -0.00496 -0.00000 0.00016 -0.00015 0.00001 -0.00495 D73 3.14096 -0.00000 0.00003 -0.00010 -0.00007 3.14088 D74 0.00778 -0.00000 -0.00002 -0.00009 -0.00011 0.00767 D75 0.00422 0.00000 -0.00018 0.00021 0.00003 0.00425 D76 -3.12896 0.00000 -0.00023 0.00022 -0.00001 -3.12897 D77 -3.13849 0.00000 -0.00014 0.00020 0.00005 -3.13844 D78 0.00306 0.00000 -0.00010 0.00017 0.00007 0.00314 D79 0.00214 -0.00000 -0.00005 0.00002 -0.00003 0.00212 D80 -3.13948 -0.00000 -0.00001 -0.00000 -0.00001 -3.13949 D81 -0.00080 -0.00000 0.00008 -0.00013 -0.00005 -0.00085 D82 -3.14098 -0.00000 0.00004 -0.00003 0.00001 -3.14097 D83 3.13221 -0.00000 0.00013 -0.00014 -0.00001 3.13220 D84 -0.00796 0.00000 0.00008 -0.00004 0.00005 -0.00792 D85 0.00155 -0.00001 0.00007 -0.00027 -0.00020 0.00135 D86 -3.13495 -0.00000 -0.00024 -0.00006 -0.00031 -3.13526 D87 3.13908 -0.00000 0.00010 -0.00011 -0.00001 3.13907 D88 0.00258 -0.00000 -0.00021 0.00009 -0.00011 0.00247 D89 -3.04754 -0.00001 -0.00117 -0.00069 -0.00186 -3.04940 D90 0.09455 -0.00001 -0.00115 -0.00082 -0.00197 0.09258 D91 0.09828 -0.00001 -0.00121 -0.00085 -0.00207 0.09621 D92 -3.04282 -0.00002 -0.00119 -0.00099 -0.00217 -3.04499 D93 -3.14143 -0.00000 0.00000 -0.00005 -0.00005 -3.14149 D94 0.00165 0.00000 -0.00006 0.00007 0.00001 0.00165 D95 0.00019 -0.00000 -0.00004 -0.00003 -0.00007 0.00012 D96 -3.13991 0.00000 -0.00010 0.00009 -0.00001 -3.13992 D97 3.14081 0.00000 -0.00002 0.00011 0.00009 3.14090 D98 -0.00229 0.00000 0.00005 -0.00002 0.00003 -0.00226 D99 -0.00218 0.00000 0.00003 0.00001 0.00003 -0.00215 D100 3.13791 -0.00000 0.00009 -0.00012 -0.00003 3.13788 D101 -3.13660 -0.00000 -0.00005 -0.00013 -0.00019 -3.13679 D102 0.01205 -0.00001 -0.00014 -0.00021 -0.00035 0.01170 D103 0.00450 -0.00000 -0.00008 -0.00000 -0.00008 0.00442 D104 -3.13004 -0.00000 -0.00016 -0.00008 -0.00024 -3.13028 D105 3.13759 0.00000 0.00004 0.00013 0.00016 3.13775 D106 -0.00205 0.00000 0.00001 0.00013 0.00014 -0.00191 D107 -0.00352 0.00000 0.00006 -0.00000 0.00005 -0.00346 D108 3.14003 0.00000 0.00004 -0.00000 0.00003 3.14006 D109 -0.00239 -0.00000 0.00005 -0.00002 0.00003 -0.00235 D110 -3.14059 0.00000 -0.00001 0.00000 -0.00001 -3.14059 D111 3.13227 0.00000 0.00014 0.00006 0.00019 3.13246 D112 -0.00593 0.00000 0.00008 0.00008 0.00015 -0.00578 D113 0.00045 0.00000 -0.00001 0.00003 0.00002 0.00046 D114 -3.13982 -0.00000 -0.00001 -0.00003 -0.00003 -3.13985 D115 3.14006 0.00000 0.00001 0.00003 0.00004 3.14010 D116 -0.00020 -0.00000 0.00001 -0.00003 -0.00001 -0.00022 D117 -0.00077 0.00000 -0.00001 0.00005 0.00004 -0.00073 D118 -3.14107 0.00000 -0.00006 0.00010 0.00004 -3.14102 D119 3.13744 0.00000 0.00005 0.00003 0.00008 3.13752 D120 -0.00285 0.00000 0.00000 0.00008 0.00008 -0.00277 D121 0.00173 -0.00000 -0.00001 -0.00005 -0.00006 0.00167 D122 -3.14116 -0.00000 0.00004 -0.00011 -0.00007 -3.14122 D123 -3.14119 -0.00000 -0.00002 0.00000 -0.00001 -3.14120 D124 -0.00089 -0.00000 0.00003 -0.00005 -0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008203 0.000006 NO RMS Displacement 0.001308 0.000004 NO Predicted change in Energy=-1.705288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752149 -1.703783 2.574009 2 9 0 -3.571102 -1.127764 1.738292 3 9 0 -7.008782 -1.120677 -1.435718 4 8 0 -0.870982 0.278200 -1.260954 5 7 0 -2.128294 2.044173 0.714902 6 7 0 1.549414 -1.019573 0.236896 7 7 0 -1.820932 2.737733 -0.403542 8 7 0 -3.479989 3.767017 0.723274 9 7 0 8.652393 0.949132 -1.669100 10 6 0 -1.560191 -0.213028 -0.138176 11 6 0 -0.887369 -1.563317 0.267160 12 6 0 -1.436801 0.806656 1.019000 13 6 0 -3.037080 -0.461843 -0.475031 14 6 0 -0.806462 -2.523599 -0.922739 15 6 0 0.477850 -1.381185 0.876085 16 6 0 -3.969310 -0.902850 0.465873 17 6 0 -3.516611 -0.257222 -1.771170 18 6 0 2.652116 -0.968272 1.060817 19 6 0 -5.304377 -1.131362 0.175246 20 6 0 -4.848100 -0.472930 -2.114321 21 6 0 -3.118388 2.669493 1.370487 22 6 0 2.405228 -1.307920 2.368832 23 6 0 -5.720997 -0.906896 -1.128695 24 6 0 3.947826 -0.565822 0.494537 25 6 0 -2.661803 3.758887 -0.354927 26 6 0 5.128068 -0.598527 1.253662 27 6 0 4.015711 -0.135749 -0.839423 28 6 0 6.338221 -0.209925 0.703504 29 6 0 5.220860 0.254509 -1.401470 30 6 0 6.391862 0.220557 -0.631049 31 6 0 7.637835 0.621741 -1.203288 32 1 0 -1.528458 -2.006656 1.035016 33 1 0 -0.378666 1.031791 1.174767 34 1 0 -1.858805 0.413326 1.943613 35 1 0 -0.152486 -2.116618 -1.695330 36 1 0 -1.797940 -2.689969 -1.351529 37 1 0 -0.406237 -3.487671 -0.598283 38 1 0 -1.069808 1.232971 -1.325386 39 1 0 -2.811672 0.073838 -2.525309 40 1 0 -5.990519 -1.472017 0.941416 41 1 0 -5.206708 -0.310670 -3.124508 42 1 0 -3.531590 2.300509 2.298916 43 1 0 3.088379 -1.342316 3.205489 44 1 0 -2.675669 4.519354 -1.123773 45 1 0 5.108653 -0.936341 2.284416 46 1 0 3.105447 -0.111193 -1.427699 47 1 0 7.244133 -0.240220 1.299387 48 1 0 5.261576 0.586845 -2.433397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440803 0.000000 3 F 8.754997 4.678892 0.000000 4 O 4.611914 4.273507 6.297618 0.000000 5 N 5.079410 3.631832 6.201661 2.933173 0.000000 6 N 2.562396 5.337189 8.720698 3.128272 4.810465 7 N 5.934107 4.753169 6.547251 2.772520 1.351449 8 N 7.160018 4.999744 6.403372 4.787058 2.189826 9 N 9.351780 12.858369 15.799082 9.555700 11.095305 10 C 3.863317 2.898558 5.674027 1.406039 2.478999 11 C 2.833603 3.091336 6.369256 2.393029 3.841140 12 C 3.675848 2.968940 6.386488 2.407823 1.449858 13 C 5.019693 2.372219 4.139009 2.420191 2.919238 14 C 3.915177 4.083219 6.379664 2.822876 5.029280 15 C 1.749931 4.147486 7.839767 3.023217 4.307093 16 C 5.232391 1.352111 3.591920 3.738510 3.483720 17 C 6.260626 3.616232 3.612940 2.747063 3.661202 18 C 2.537834 6.262017 9.979422 4.399605 5.660990 19 C 6.539361 2.333959 2.345275 4.868730 4.523578 20 C 7.406634 4.111223 2.355552 4.136411 4.662366 21 C 5.962807 3.841795 6.113537 4.206376 1.342051 22 C 1.712155 6.012201 10.155454 5.140493 5.875784 23 C 7.499778 3.590326 1.341028 4.994456 5.001517 24 C 3.978883 7.641792 11.139165 5.197598 6.616636 25 C 7.076334 5.393306 6.623781 4.017849 2.090314 26 C 4.702507 8.728719 12.442208 6.563577 7.741377 27 C 4.976050 8.073936 11.084452 4.922276 6.701998 28 C 6.077385 10.005394 13.547998 7.487988 8.761448 29 C 6.293546 9.437552 12.306765 6.093508 7.854425 30 C 6.766228 10.329202 13.491615 7.290336 8.816475 31 C 8.190769 11.719809 14.751726 8.515944 10.053857 32 H 2.767924 2.332262 6.076466 3.305196 4.107493 33 H 3.274139 3.895239 7.443533 2.596731 2.073063 34 H 3.420034 2.312807 6.347858 3.356085 2.059616 35 H 4.383612 4.945152 6.933116 2.537730 5.198579 36 H 4.783866 3.889933 5.442668 3.110865 5.176038 37 H 3.819366 4.587496 7.063821 3.851870 5.940643 38 H 5.210502 4.606047 6.389307 0.977379 2.437462 39 H 6.470225 4.494316 4.497756 2.325218 3.853336 40 H 6.941373 2.570428 2.609802 5.841521 5.227972 41 H 8.361928 5.195158 2.599152 4.755852 5.455547 42 H 5.870302 3.474034 6.143522 4.882750 2.131677 43 H 2.446915 6.822565 11.114971 6.184798 6.699628 44 H 8.009429 6.393993 7.119208 4.611193 3.131591 45 H 4.433052 8.699025 12.676971 7.056967 7.982496 46 H 4.907955 7.458768 10.164485 3.998927 6.052139 47 H 6.775879 10.860465 14.539656 8.525209 9.664495 48 H 7.117305 9.917615 12.428704 6.251252 8.163687 6 7 8 9 10 6 N 0.000000 7 N 5.087902 0.000000 8 N 6.960093 2.254242 0.000000 9 N 7.613207 10.700060 12.683005 0.000000 10 C 3.234322 2.974121 4.502052 10.391883 0.000000 11 C 2.496896 4.452013 5.944929 10.053286 1.562136 12 C 3.586681 2.429042 3.609128 10.442127 1.547267 13 C 4.674809 3.423655 4.417619 11.834714 1.535116 14 C 3.026053 5.383338 7.030573 10.103804 2.553897 15 C 1.299067 4.887467 6.495523 8.873077 2.558697 16 C 5.524706 4.315699 4.702483 12.934270 2.577709 17 C 5.502556 3.703443 4.734775 12.229079 2.548765 18 C 1.377472 5.990574 7.754972 6.865290 4.444267 19 C 6.854980 5.238251 5.255744 14.231005 3.867880 20 C 6.837779 4.732743 5.282123 13.582481 3.844872 21 C 6.056617 2.198915 1.324461 12.278030 3.607349 22 C 2.315321 6.474087 7.943464 7.773432 4.817513 23 C 7.398406 5.386990 5.504304 14.502800 4.332999 24 C 2.454516 6.708100 8.602223 5.395309 5.555452 25 C 6.396740 1.323700 1.353519 11.731701 4.127546 26 C 3.744043 7.884515 9.666330 4.833078 6.842415 27 C 2.832353 6.520222 8.594132 4.833648 5.620356 28 C 4.879132 8.745629 10.593097 3.511132 7.943133 29 C 4.217469 7.533200 9.620656 3.511345 6.913549 30 C 5.073515 8.592900 10.576626 2.591982 7.979103 31 C 6.468145 9.725497 11.713684 1.163398 9.297042 32 H 3.329359 4.966309 6.102537 10.940688 2.143476 33 H 2.967354 2.735220 4.159748 9.468604 2.160878 34 H 4.072106 3.303550 3.919784 11.127627 2.194387 35 H 2.798833 5.293124 7.179073 9.323380 2.833730 36 H 4.064246 5.509914 6.987614 11.070383 2.768391 37 H 3.257852 6.387092 7.989052 10.143503 3.502370 38 H 3.791438 1.917888 4.053070 9.732414 1.934129 39 H 5.276779 3.546801 4.963820 11.529268 2.710517 40 H 7.586281 6.075884 5.813590 15.069560 4.730579 41 H 7.579365 5.306590 5.866389 13.992141 4.714318 42 H 6.410263 3.228125 2.153126 12.884906 4.017921 43 H 3.359333 7.333024 8.683900 7.744069 5.836488 44 H 7.098060 2.103207 2.150471 11.889864 4.960960 45 H 4.106999 8.291145 9.915820 5.634128 7.132013 46 H 2.453012 5.782257 7.939468 5.652537 4.841634 47 H 5.845177 9.692450 11.462837 3.494233 8.920956 48 H 4.846771 7.675191 9.823086 3.494716 7.241847 11 12 13 14 15 11 C 0.000000 12 C 2.546353 0.000000 13 C 2.526925 2.530240 0.000000 14 C 1.531191 3.906184 3.070332 0.000000 15 C 1.505917 2.910835 3.876266 2.488038 0.000000 16 C 3.158174 3.105152 1.396009 3.815584 4.491582 17 C 3.574016 3.639025 1.397068 3.633347 4.922090 18 C 3.675857 4.457730 5.914580 4.279637 2.220823 19 C 4.439030 4.407491 2.451887 4.834784 5.829900 20 C 4.748451 4.805414 2.442783 4.686145 6.175208 21 C 4.910342 2.534056 3.635631 6.129608 5.439242 22 C 3.914518 4.588536 6.198558 4.756812 2.438944 23 C 5.073781 5.089518 2.797991 5.177722 6.532212 24 C 4.942247 5.581484 7.052644 5.333368 3.584847 25 C 5.644596 3.479077 4.239083 6.575282 6.147614 26 C 6.171669 6.717671 8.347258 6.607667 4.730713 27 C 5.225195 5.837100 7.069723 5.381646 4.124383 28 C 7.364185 7.847544 9.452444 7.684026 5.978761 29 C 6.587813 7.105490 8.340566 6.653997 5.509891 30 C 7.548258 8.022103 9.454891 7.709172 6.309720 31 C 8.922768 9.344611 10.754456 9.015432 7.720161 32 H 1.094143 2.814850 2.634887 2.149724 2.107545 33 H 2.795911 1.092976 3.466979 4.150101 2.577845 34 H 2.767906 1.089819 2.829150 4.236617 3.133663 35 H 2.167386 4.190774 3.542358 1.090970 2.747792 36 H 2.172242 4.239836 2.695971 1.092964 3.443022 37 H 2.164166 4.703074 4.011504 1.093108 2.718943 38 H 3.223153 2.410929 2.732336 3.787254 3.751737 39 H 3.765781 3.871618 2.131058 3.651819 4.950508 40 H 5.148310 5.092615 3.427765 5.608507 6.469337 41 H 5.632870 5.712205 3.427808 5.395091 7.033132 42 H 5.103831 2.873660 3.945872 6.409165 5.626271 43 H 4.948655 5.465900 7.200188 5.797195 3.498928 44 H 6.490886 4.462107 5.036249 7.289550 6.982870 45 H 6.357256 6.890738 8.613516 6.913306 4.860619 46 H 4.574253 5.240305 6.225847 4.623604 3.718140 47 H 8.302855 8.748324 10.435565 8.658160 6.874851 48 H 7.051648 7.538940 8.590847 6.984127 6.140835 16 17 18 19 20 16 C 0.000000 17 C 2.371948 0.000000 18 C 6.648423 6.824876 0.000000 19 C 1.385310 2.783660 8.007285 0.000000 20 C 2.759440 1.391813 8.159663 2.425663 0.000000 21 C 3.782067 4.312105 6.828466 4.544628 5.001061 22 C 6.664838 7.301491 1.373760 8.017543 8.567767 23 C 2.368770 2.386245 8.654868 1.387163 1.386266 24 C 7.924359 7.806823 1.470205 9.274969 9.175134 25 C 4.910711 4.343452 7.251765 5.583800 5.077759 26 C 9.136494 9.164965 2.510825 10.501562 10.530100 27 C 8.127287 7.590704 2.482618 9.427875 8.961372 28 C 10.333529 10.160904 3.780230 11.690945 11.538765 29 C 9.449111 8.760249 3.762512 10.732534 10.120340 30 C 10.479465 9.985289 4.273339 11.801687 11.358599 31 C 11.825240 11.203425 5.701903 13.132957 12.566895 32 H 2.738626 3.858491 4.307680 3.970253 4.826040 33 H 4.139818 4.492972 3.633026 5.471827 5.749619 34 H 2.893141 4.122811 4.799641 4.169549 5.117437 35 H 4.551064 3.844535 4.096442 5.568821 4.992600 36 H 3.348372 3.008020 5.346649 4.129818 3.847153 37 H 4.528710 4.635288 4.295754 5.490202 5.578278 38 H 4.022121 2.899352 4.938841 5.076765 4.219953 39 H 3.352793 1.084097 6.618102 3.867698 2.148233 40 H 2.152993 3.867050 8.658127 1.083445 3.411866 41 H 3.843523 2.165827 8.928074 3.401684 1.084161 42 H 3.716605 4.807058 7.103241 4.408002 5.376041 43 H 7.583508 8.340891 2.220327 8.925537 9.593951 44 H 5.796618 4.893055 7.954355 6.366172 5.533854 45 H 9.258382 9.555321 2.744592 10.626279 10.894978 46 H 7.366446 6.632568 2.670731 8.621793 7.991321 47 H 11.263886 11.190274 4.655491 12.630239 12.567006 48 H 9.789496 8.843504 4.630033 11.018014 10.170078 21 22 23 24 25 21 C 0.000000 22 C 6.879451 0.000000 23 C 5.080358 8.856017 0.000000 24 C 7.820865 2.538365 9.810064 0.000000 25 C 2.091006 7.665912 5.632665 7.944300 0.000000 26 C 8.871169 3.026665 11.111837 1.403678 9.069549 27 C 7.977997 3.776312 9.771480 1.403217 7.745458 28 C 9.907743 4.409915 12.217506 2.425762 9.893037 29 C 9.113668 4.958240 11.006703 2.426603 8.689781 30 C 10.022390 5.218120 12.175391 2.803328 9.724448 31 C 11.247841 6.622975 13.446214 4.231912 10.800182 32 H 4.950433 4.212028 4.844430 5.688393 6.038038 33 H 3.197882 3.827546 6.132286 4.661933 3.871657 34 H 2.646755 4.617952 5.108677 6.064283 4.137738 35 H 6.411137 4.869631 5.726502 4.900310 6.528010 36 H 6.154412 5.780810 4.315018 6.397952 6.582341 37 H 7.010170 4.632431 5.931982 5.356241 7.593379 38 H 3.678044 5.672675 5.123600 5.632444 3.139505 39 H 4.691346 7.285459 3.372913 7.430979 4.279323 40 H 5.058196 8.517806 2.162722 9.989575 6.334289 41 H 5.783376 9.439961 2.145518 9.847237 5.541517 42 H 1.081141 6.947766 5.179716 8.210560 3.150600 43 H 7.614840 1.080682 9.827504 2.948026 8.471330 44 H 3.136768 8.483568 6.222397 8.505800 1.081492 45 H 9.028926 2.730147 11.354801 2.165287 9.454696 46 H 7.368730 4.041795 8.867280 2.147389 7.027768 47 H 10.763518 5.069388 13.207370 3.408730 10.810050 48 H 9.435611 5.900022 11.160216 3.409894 8.784181 26 27 28 29 30 26 C 0.000000 27 C 2.415058 0.000000 28 C 1.384975 2.789297 0.000000 29 C 2.790341 1.385852 2.427984 0.000000 30 C 2.412510 2.411736 1.403289 1.402123 0.000000 31 C 3.718142 3.718329 2.452859 2.452733 1.428584 32 H 6.807347 6.144235 8.076063 7.523472 8.394506 33 H 5.743543 4.972993 6.846936 6.212557 7.054015 34 H 7.093397 6.523550 8.313697 7.831760 8.645205 35 H 6.235816 4.693643 7.177685 5.880599 7.030190 36 H 7.689652 6.370622 8.750480 7.611570 8.721417 37 H 6.511942 5.554021 7.610912 6.805383 7.743783 38 H 6.958415 5.288861 7.815193 6.366763 7.561984 39 H 8.818853 7.035574 9.707023 8.112782 9.397595 40 H 11.157216 10.250933 12.395456 11.582963 12.596064 41 H 11.227593 9.502906 12.163438 10.584067 11.875453 42 H 9.191662 8.529142 10.308287 9.720306 10.553947 43 H 2.919450 4.321696 4.254847 5.321785 5.298547 44 H 9.630328 8.156310 10.341916 8.978930 10.047017 45 H 1.084873 3.404972 2.130447 3.875109 3.388949 46 H 3.393845 1.084090 3.873319 2.146951 3.397828 47 H 2.146673 3.874033 1.084744 3.410721 2.159922 48 H 3.875220 2.148274 3.410887 1.084887 2.158744 31 32 33 34 35 31 C 0.000000 32 H 9.794866 0.000000 33 H 8.371832 3.251725 0.000000 34 H 10.006627 2.605953 1.778886 0.000000 35 H 8.272231 3.059441 4.266275 4.749111 0.000000 36 H 10.001162 2.497025 4.716779 4.526820 1.776077 37 H 9.053197 2.473954 4.854895 4.877393 1.774172 38 H 8.729922 4.034482 2.601714 3.461314 3.492576 39 H 10.547044 4.318682 4.530757 4.581973 3.543760 40 H 13.954053 4.494952 6.149504 4.650804 6.438212 41 H 13.020859 5.805819 6.602723 6.117064 5.554202 42 H 11.825385 4.915450 3.579704 2.546744 6.847142 43 H 6.632675 5.144656 4.666971 5.399004 5.926278 44 H 11.025700 6.968879 4.766823 5.189951 7.122448 45 H 4.581316 6.837968 5.934268 7.105154 6.701568 46 H 4.596748 5.579500 4.496475 6.023675 3.835034 47 H 2.676071 8.952572 7.729205 9.149079 8.197510 48 H 2.676003 8.053615 6.710378 8.359914 6.096353 36 37 38 39 40 36 H 0.000000 37 H 1.772159 0.000000 38 H 3.990027 4.822184 0.000000 39 H 3.169233 4.709978 2.411948 0.000000 40 H 4.931402 6.133331 6.055473 4.951053 0.000000 41 H 4.519316 6.286467 4.767978 2.498616 4.300561 42 H 6.421538 7.187810 4.509498 5.361855 4.703306 43 H 6.816061 5.593171 6.667192 8.346145 9.357843 44 H 7.266128 8.338999 3.663298 4.663198 7.151906 45 H 7.999771 6.725566 7.477296 9.321237 11.192954 46 H 5.540676 4.941706 4.387481 6.020904 9.497429 47 H 9.735898 8.524978 8.842021 10.763185 13.296672 48 H 7.857781 7.217578 6.459999 8.090053 11.926355 41 42 43 44 45 41 H 0.000000 42 H 6.248024 0.000000 43 H 10.485305 7.610258 0.000000 44 H 5.808462 4.167813 9.291175 0.000000 45 H 11.664244 9.226657 2.257144 10.098318 0.000000 46 H 8.485922 7.984624 4.793995 7.413207 4.298081 47 H 13.213601 11.116230 4.702992 11.266220 2.452579 48 H 10.529394 10.131693 6.343618 8.954307 4.959964 46 47 48 46 H 0.000000 47 H 4.958061 0.000000 48 H 2.479431 4.306767 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739621 0.0624076 0.0594885 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6067480883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000040 0.000043 -0.000031 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1450 728. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20941437 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016506 -0.000005078 0.000016789 2 9 0.000000637 -0.000013568 0.000004127 3 9 -0.000010725 0.000001953 -0.000004253 4 8 -0.000037126 0.000021771 0.000012077 5 7 -0.000012417 0.000028414 -0.000010376 6 7 -0.000019693 0.000012097 0.000007409 7 7 0.000020072 -0.000006133 0.000005660 8 7 -0.000027127 0.000002376 0.000012461 9 7 0.000004302 -0.000014528 -0.000002807 10 6 0.000005871 -0.000007190 -0.000007018 11 6 0.000002496 0.000017926 -0.000003353 12 6 -0.000006257 -0.000008498 -0.000012632 13 6 0.000004423 -0.000001504 0.000029151 14 6 -0.000000177 0.000010039 0.000013596 15 6 0.000004807 -0.000003456 -0.000041350 16 6 0.000024960 0.000007667 -0.000024209 17 6 -0.000003207 0.000001173 -0.000004783 18 6 0.000033340 0.000005446 0.000005657 19 6 -0.000032592 -0.000001513 -0.000023316 20 6 0.000010738 0.000006322 -0.000005728 21 6 0.000016922 -0.000000114 0.000008444 22 6 -0.000017730 -0.000012732 -0.000015463 23 6 0.000010627 -0.000006328 0.000033532 24 6 -0.000015739 -0.000007253 -0.000011807 25 6 0.000022305 -0.000028121 0.000002012 26 6 -0.000017016 0.000005554 -0.000006932 27 6 0.000001783 -0.000016657 0.000032400 28 6 0.000009904 0.000003987 -0.000025383 29 6 0.000007849 0.000004530 -0.000009224 30 6 0.000000308 -0.000018589 0.000015226 31 6 -0.000000262 0.000036996 -0.000003928 32 1 -0.000010856 -0.000003284 0.000001145 33 1 -0.000000180 0.000004558 -0.000001420 34 1 0.000010243 -0.000003542 0.000001541 35 1 -0.000000785 0.000000340 -0.000004166 36 1 -0.000004230 -0.000001732 -0.000006272 37 1 0.000004854 -0.000003106 -0.000006399 38 1 0.000010215 -0.000013748 0.000012708 39 1 -0.000002791 0.000005834 -0.000000255 40 1 0.000005227 0.000000518 0.000000749 41 1 0.000001599 0.000003753 0.000004727 42 1 -0.000000369 -0.000004574 0.000006699 43 1 -0.000004752 -0.000008071 -0.000001354 44 1 -0.000002742 0.000002471 0.000009337 45 1 0.000003317 0.000002874 0.000000447 46 1 -0.000005632 0.000003635 -0.000003710 47 1 -0.000002543 -0.000001852 -0.000005097 48 1 0.000001647 0.000000937 0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041350 RMS 0.000012953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034415 RMS 0.000008578 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.73D-07 DEPred=-1.71D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.96D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00337 0.00399 0.00657 0.00707 Eigenvalues --- 0.00842 0.00995 0.01279 0.01491 0.01643 Eigenvalues --- 0.01704 0.01734 0.01793 0.01968 0.02051 Eigenvalues --- 0.02059 0.02124 0.02132 0.02154 0.02167 Eigenvalues --- 0.02169 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02213 0.02231 0.02242 0.02262 0.02272 Eigenvalues --- 0.02285 0.02398 0.02503 0.02509 0.02859 Eigenvalues --- 0.03111 0.03877 0.04794 0.04920 0.05212 Eigenvalues --- 0.05459 0.05598 0.05668 0.05711 0.05866 Eigenvalues --- 0.06662 0.07783 0.08409 0.09352 0.12813 Eigenvalues --- 0.14741 0.15849 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16011 0.16068 0.16108 0.16211 0.16951 Eigenvalues --- 0.17357 0.18879 0.19046 0.21986 0.22188 Eigenvalues --- 0.22535 0.22865 0.23394 0.23510 0.24017 Eigenvalues --- 0.24285 0.24618 0.24696 0.24959 0.24984 Eigenvalues --- 0.24999 0.25115 0.25354 0.25741 0.26048 Eigenvalues --- 0.26944 0.27656 0.28696 0.29232 0.30637 Eigenvalues --- 0.31400 0.32132 0.33055 0.33532 0.34423 Eigenvalues --- 0.34453 0.34530 0.34607 0.34786 0.35033 Eigenvalues --- 0.35372 0.35399 0.35406 0.35477 0.35489 Eigenvalues --- 0.35541 0.35612 0.35828 0.35902 0.36073 Eigenvalues --- 0.36188 0.39826 0.41231 0.41582 0.42302 Eigenvalues --- 0.42753 0.43015 0.44273 0.45280 0.46260 Eigenvalues --- 0.46479 0.46650 0.47320 0.47480 0.47525 Eigenvalues --- 0.47938 0.48182 0.48787 0.51059 0.52054 Eigenvalues --- 0.52725 0.53191 0.55518 0.56922 0.60702 Eigenvalues --- 0.62677 0.65107 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.82062848D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35795 0.16890 -0.22107 -0.20912 -0.32910 RFO-DIIS coefs: 0.09800 0.12033 0.03413 -0.03532 0.01529 Iteration 1 RMS(Cart)= 0.00122111 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30689 0.00002 0.00035 -0.00015 0.00020 3.30709 R2 3.23550 -0.00002 -0.00006 0.00000 -0.00006 3.23545 R3 2.55512 0.00001 0.00007 -0.00003 0.00004 2.55516 R4 2.53418 0.00001 -0.00013 0.00008 -0.00005 2.53412 R5 2.65703 -0.00003 -0.00016 0.00006 -0.00010 2.65693 R6 1.84698 -0.00002 -0.00004 0.00001 -0.00003 1.84695 R7 2.55387 -0.00002 -0.00016 0.00010 -0.00006 2.55381 R8 2.73983 -0.00001 -0.00014 0.00010 -0.00003 2.73980 R9 2.53611 -0.00001 0.00016 -0.00012 0.00004 2.53614 R10 2.45488 -0.00001 -0.00005 0.00001 -0.00004 2.45484 R11 2.60304 0.00001 0.00010 -0.00003 0.00007 2.60311 R12 2.50143 -0.00001 0.00000 -0.00002 -0.00002 2.50142 R13 2.50287 -0.00000 -0.00009 0.00009 -0.00000 2.50287 R14 2.55778 0.00002 0.00010 -0.00004 0.00006 2.55784 R15 2.19850 0.00000 0.00006 -0.00003 0.00002 2.19853 R16 2.95201 -0.00002 0.00015 -0.00010 0.00005 2.95206 R17 2.92391 -0.00001 0.00002 -0.00004 -0.00002 2.92389 R18 2.90095 -0.00001 0.00020 -0.00020 -0.00000 2.90095 R19 2.89353 -0.00001 0.00004 -0.00006 -0.00002 2.89351 R20 2.84577 -0.00001 -0.00004 0.00002 -0.00002 2.84575 R21 2.06763 0.00001 -0.00008 0.00007 -0.00001 2.06762 R22 2.06543 0.00000 0.00001 -0.00001 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00009 0.00007 -0.00002 2.05944 R24 2.63807 -0.00001 -0.00004 -0.00003 -0.00007 2.63800 R25 2.64008 0.00000 0.00016 -0.00009 0.00007 2.64014 R26 2.06163 0.00000 0.00005 -0.00003 0.00001 2.06165 R27 2.06540 0.00001 -0.00007 0.00006 -0.00001 2.06539 R28 2.06568 0.00000 -0.00003 0.00003 -0.00000 2.06568 R29 2.61786 0.00002 -0.00006 0.00007 0.00001 2.61787 R30 2.63015 -0.00001 -0.00008 0.00003 -0.00005 2.63010 R31 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0.00045 D114 -3.13985 -0.00000 -0.00003 -0.00000 -0.00003 -3.13988 D115 3.14010 -0.00000 0.00003 -0.00003 0.00000 3.14010 D116 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D117 -0.00073 -0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14102 -0.00000 -0.00001 -0.00003 -0.00003 -3.14106 D119 3.13752 0.00000 0.00006 0.00002 0.00009 3.13761 D120 -0.00277 -0.00000 0.00005 -0.00001 0.00004 -0.00273 D121 0.00167 0.00000 -0.00003 -0.00000 -0.00003 0.00163 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14122 D123 -3.14120 -0.00000 -0.00000 -0.00001 -0.00002 -3.14121 D124 -0.00091 0.00000 0.00001 0.00002 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008112 0.000006 NO RMS Displacement 0.001221 0.000004 NO Predicted change in Energy=-1.170267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752107 -1.704202 2.573858 2 9 0 -3.571304 -1.128652 1.737951 3 9 0 -7.008753 -1.120811 -1.436290 4 8 0 -0.871183 0.278496 -1.260811 5 7 0 -2.128250 2.044041 0.715311 6 7 0 1.549286 -1.019449 0.236802 7 7 0 -1.820668 2.737769 -0.402931 8 7 0 -3.479189 3.767509 0.724319 9 7 0 8.652365 0.948333 -1.669579 10 6 0 -1.560310 -0.212967 -0.138153 11 6 0 -0.887459 -1.563334 0.266979 12 6 0 -1.436949 0.806406 1.019286 13 6 0 -3.037185 -0.461800 -0.475050 14 6 0 -0.806429 -2.523449 -0.923031 15 6 0 0.477757 -1.381260 0.875896 16 6 0 -3.969434 -0.903254 0.465570 17 6 0 -3.516685 -0.256800 -1.771179 18 6 0 2.652022 -0.968256 1.060743 19 6 0 -5.304462 -1.131839 0.174801 20 6 0 -4.848100 -0.472539 -2.114488 21 6 0 -3.117890 2.669731 1.371266 22 6 0 2.405131 -1.308259 2.368654 23 6 0 -5.721052 -0.906972 -1.129077 24 6 0 3.947708 -0.565706 0.494503 25 6 0 -2.661144 3.759223 -0.354028 26 6 0 5.127603 -0.596206 1.254276 27 6 0 4.015943 -0.137816 -0.840145 28 6 0 6.337765 -0.207700 0.704026 29 6 0 5.221071 0.252352 -1.402292 30 6 0 6.391725 0.220524 -0.631236 31 6 0 7.637682 0.621627 -1.203526 32 1 0 -1.528625 -2.006732 1.034729 33 1 0 -0.378817 1.031408 1.175254 34 1 0 -1.859118 0.412892 1.943732 35 1 0 -0.152543 -2.116290 -1.695613 36 1 0 -1.797887 -2.689970 -1.351801 37 1 0 -0.406012 -3.487477 -0.598681 38 1 0 -1.069794 1.233318 -1.324885 39 1 0 -2.811751 0.074619 -2.525165 40 1 0 -5.990601 -1.472847 0.940816 41 1 0 -5.206668 -0.309982 -3.124644 42 1 0 -3.531131 2.300588 2.299608 43 1 0 3.088297 -1.343023 3.205280 44 1 0 -2.674800 4.519846 -1.122718 45 1 0 5.107946 -0.932049 2.285657 46 1 0 3.105931 -0.114912 -1.428873 47 1 0 7.243394 -0.236270 1.300410 48 1 0 5.262058 0.582958 -2.434755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440932 0.000000 3 F 8.755146 4.678881 0.000000 4 O 4.612033 4.273557 6.297509 0.000000 5 N 5.079368 3.632378 6.202015 2.932990 0.000000 6 N 2.562462 5.337210 8.720639 3.128286 4.810220 7 N 5.933932 4.753663 6.547725 2.772274 1.351419 8 N 7.159908 5.000832 6.404820 4.787029 2.189853 9 N 9.351834 12.858585 15.798937 9.555823 11.095493 10 C 3.863426 2.898679 5.674052 1.405985 2.478920 11 C 2.833675 3.091234 6.369238 2.393062 3.841057 12 C 3.675842 2.969242 6.386628 2.407825 1.449840 13 C 5.019774 2.372203 4.139038 2.420129 2.919309 14 C 3.915154 4.082990 6.379628 2.822974 5.029248 15 C 1.750039 4.147510 7.839762 3.023233 4.306941 16 C 5.232527 1.352133 3.591916 3.738460 3.484089 17 C 6.260743 3.616228 3.612923 2.746943 3.661182 18 C 2.537876 6.262118 9.979430 4.399657 5.660765 19 C 6.539503 2.333942 2.345281 4.868674 4.524012 20 C 7.406746 4.111201 2.355553 4.136265 4.662459 21 C 5.962751 3.842884 6.114687 4.206368 1.342070 22 C 1.712124 6.012305 10.155488 5.140529 5.875628 23 C 7.499940 3.590322 1.341000 4.994389 5.001847 24 C 3.978915 7.641898 11.139127 5.197645 6.616405 25 C 7.076144 5.394079 6.624781 4.017671 2.090290 26 C 4.702544 8.728598 12.442086 6.563247 7.740078 27 C 4.976104 8.074320 11.084475 4.922832 6.703063 28 C 6.077448 10.005338 13.547851 7.487717 8.760358 29 C 6.293609 9.437910 12.306719 6.093953 7.855375 30 C 6.766276 10.329340 13.491483 7.290374 8.816370 31 C 8.190804 11.719946 14.751554 8.515974 10.053788 32 H 2.768064 2.331969 6.076396 3.305147 4.107352 33 H 3.273934 3.895440 7.443673 2.596866 2.073039 34 H 3.420181 2.313068 6.347877 3.356065 2.059635 35 H 4.383673 4.944969 6.932954 2.537813 5.198493 36 H 4.783827 3.889638 5.442658 3.111085 5.176191 37 H 3.819203 4.587262 7.063914 3.851928 5.940569 38 H 5.210426 4.606236 6.389489 0.977362 2.437212 39 H 6.470342 4.494323 4.497725 2.325072 3.853113 40 H 6.941503 2.570388 2.609827 5.841473 5.228490 41 H 8.362043 5.195139 2.599134 4.755692 5.455579 42 H 5.870237 3.475163 6.144653 4.882701 2.131640 43 H 2.446820 6.822704 11.115034 6.184883 6.699591 44 H 8.009192 6.394738 7.120288 4.610983 3.131562 45 H 4.433127 8.698736 12.676866 7.056404 7.980328 46 H 4.907972 7.459350 10.164581 4.000056 6.054358 47 H 6.775936 10.860270 14.539451 8.524740 9.662809 48 H 7.117371 9.918133 12.428700 6.251999 8.165436 6 7 8 9 10 6 N 0.000000 7 N 5.087488 0.000000 8 N 6.959756 2.254274 0.000000 9 N 7.613160 10.700042 12.682788 0.000000 10 C 3.234284 2.974011 4.502238 10.391950 0.000000 11 C 2.496888 4.451870 5.945091 10.053208 1.562162 12 C 3.586590 2.429013 3.609138 10.442433 1.547257 13 C 4.674764 3.423793 4.418247 11.834735 1.535114 14 C 3.025991 5.383270 7.030900 10.103436 2.553957 15 C 1.299046 4.887182 6.495399 8.873031 2.558695 16 C 5.524681 4.316080 4.703543 12.934337 2.577762 17 C 5.502516 3.703514 4.735396 12.229000 2.548744 18 C 1.377508 5.990152 7.754508 6.865282 4.444272 19 C 6.854950 5.238747 5.257110 14.231018 3.867937 20 C 6.837705 4.732954 5.283062 13.582319 3.844845 21 C 6.056368 2.198907 1.324459 12.277983 3.607541 22 C 2.315313 6.473747 7.943077 7.773511 4.817517 23 C 7.398385 5.387432 5.505615 14.502739 4.333053 24 C 2.454531 6.707645 8.601649 5.395310 5.555443 25 C 6.396289 1.323692 1.353550 11.731465 4.127558 26 C 3.744162 7.882906 9.664354 4.833061 6.842070 27 C 2.832224 6.521209 8.595122 4.833642 5.620769 28 C 4.879218 8.744207 10.591283 3.511095 7.942851 29 C 4.217359 7.534063 9.621503 3.511355 6.913877 30 C 5.073484 8.592557 10.576085 2.591979 7.979092 31 C 6.468095 9.725194 11.713155 1.163410 9.297023 32 H 3.329407 4.966130 6.102697 10.940670 2.143419 33 H 2.967202 2.735191 4.159555 9.469014 2.160887 34 H 4.072153 3.303538 3.919828 11.128072 2.194364 35 H 2.798840 5.292972 7.179257 9.323036 2.833748 36 H 4.064217 5.510102 6.988282 11.070050 2.768560 37 H 3.257665 6.386960 7.989340 10.142852 3.502413 38 H 3.791227 1.917598 4.052967 9.732442 1.934083 39 H 5.276750 3.546617 4.964076 11.529153 2.710468 40 H 7.586244 6.076454 5.815100 15.069597 4.730639 41 H 7.579286 5.306742 5.867251 13.991904 4.714283 42 H 6.410028 3.228085 2.153159 12.884899 4.018056 43 H 3.359333 7.332803 8.683581 7.744251 5.836533 44 H 7.097535 2.103196 2.150488 11.889468 4.960946 45 H 4.107251 8.288652 9.912745 5.634060 7.131450 46 H 2.452713 5.784610 7.941866 5.652554 4.842456 47 H 5.845297 9.690381 11.460188 3.494183 8.920494 48 H 4.846608 7.677013 9.824995 3.494736 7.242416 11 12 13 14 15 11 C 0.000000 12 C 2.546287 0.000000 13 C 2.526916 2.530245 0.000000 14 C 1.531179 3.906160 3.070399 0.000000 15 C 1.505904 2.910763 3.876245 2.487944 0.000000 16 C 3.158118 3.105321 1.395971 3.815474 4.491588 17 C 3.574066 3.639011 1.397103 3.633530 4.922091 18 C 3.675882 4.457671 5.914578 4.279588 2.220849 19 C 4.438986 4.407676 2.451898 4.834678 5.829906 20 C 4.748462 4.805433 2.442802 4.686246 6.175185 21 C 4.910511 2.534054 3.636191 6.129908 5.439172 22 C 3.914492 4.588484 6.198544 4.756679 2.438940 23 C 5.073796 5.089663 2.798048 5.177738 6.532235 24 C 4.942254 5.581454 7.052628 5.333290 3.584850 25 C 5.644575 3.479047 4.239468 6.575386 6.147355 26 C 6.171796 6.716837 8.347000 6.608152 4.730809 27 C 5.225053 5.838071 7.069998 5.380836 4.124283 28 C 7.364280 7.846909 9.452220 7.684369 5.978836 29 C 6.587665 7.106353 8.340778 6.653234 5.509796 30 C 7.548209 8.022196 9.454856 7.708953 6.309689 31 C 8.922695 9.344730 10.754408 9.015165 7.720109 32 H 1.094137 2.814674 2.634767 2.149741 2.107608 33 H 2.795777 1.092975 3.467001 4.150019 2.577654 34 H 2.767868 1.089808 2.829034 4.236577 3.133726 35 H 2.167402 4.190767 3.542354 1.090977 2.747763 36 H 2.172242 4.239926 2.696162 1.092959 3.442950 37 H 2.164135 4.702986 4.011617 1.093108 2.718745 38 H 3.223125 2.410848 2.732448 3.787366 3.751581 39 H 3.765881 3.871527 2.131088 3.652137 4.950521 40 H 5.148233 5.092828 3.427763 5.608327 6.469332 41 H 5.632900 5.712202 3.427835 5.395242 7.033110 42 H 5.103967 2.873570 3.946328 6.409425 5.626201 43 H 4.948615 5.465938 7.200202 5.797003 3.498916 44 H 6.490835 4.462073 5.036626 7.289629 6.982559 45 H 6.357552 6.889236 8.613118 6.914338 4.860851 46 H 4.573948 5.242143 6.226394 4.622065 3.717915 47 H 8.303002 8.747260 10.435201 8.658783 6.874959 48 H 7.051418 7.540360 8.591240 6.982952 6.140692 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.648469 6.824874 0.000000 19 C 1.385315 2.783645 8.007327 0.000000 20 C 2.759396 1.391787 8.159636 2.425651 0.000000 21 C 3.783073 4.312607 6.828123 4.545829 5.001797 22 C 6.664896 7.301485 1.373750 8.017602 8.567750 23 C 2.368772 2.386264 8.654909 1.387159 1.386294 24 C 7.924388 7.806785 1.470196 9.274986 9.175061 25 C 4.911421 4.343812 7.251233 5.584736 5.078366 26 C 9.136325 9.164731 2.510852 10.501436 10.529887 27 C 8.127548 7.590880 2.482597 9.428051 8.961431 28 C 10.333393 10.160671 3.780264 11.690832 11.538532 29 C 9.449324 8.760347 3.762504 10.732663 10.120321 30 C 10.479479 9.985184 4.273332 11.801668 11.358435 31 C 11.825240 11.203293 5.701882 13.132918 12.566694 32 H 2.738458 3.858467 4.307774 3.970121 4.825995 33 H 4.139940 4.493012 3.632872 5.471976 5.749673 34 H 2.893206 4.122691 4.799752 4.169618 5.117338 35 H 4.550915 3.844589 4.096470 5.568650 4.992557 36 H 3.348254 3.008399 5.346621 4.129692 3.847401 37 H 4.528665 4.635548 4.295548 5.490183 5.578500 38 H 4.022260 2.899466 4.938630 5.076951 4.220073 39 H 3.352754 1.084096 6.618092 3.867682 2.148198 40 H 2.153001 3.867034 8.658172 1.083445 3.411863 41 H 3.843483 2.165811 8.928034 3.401669 1.084164 42 H 3.717581 4.807468 7.102923 4.409203 5.376698 43 H 7.583599 8.340912 2.220321 8.925627 9.593960 44 H 5.797306 4.893426 7.953729 6.367121 5.534506 45 H 9.258098 9.555006 2.744683 10.626094 10.894736 46 H 7.366898 6.632974 2.670658 8.622100 7.991531 47 H 11.263629 11.189922 4.655527 12.630032 12.566684 48 H 9.789850 8.843746 4.630017 11.018242 10.170149 21 22 23 24 25 21 C 0.000000 22 C 6.879168 0.000000 23 C 5.081434 8.856072 0.000000 24 C 7.820451 2.538380 9.810067 0.000000 25 C 2.090992 7.665475 5.633570 7.943674 0.000000 26 C 8.869509 3.026667 11.111718 1.403688 9.067580 27 C 7.978987 3.776380 9.771600 1.403222 7.746400 28 C 9.906272 4.409969 12.217378 2.425786 9.891225 29 C 9.114528 4.958332 11.006759 2.426623 8.690588 30 C 10.022046 5.218184 12.175322 2.803331 9.723872 31 C 11.247517 6.623030 13.446113 4.231899 10.799629 32 H 4.950589 4.212085 4.844376 5.688464 6.038003 33 H 3.197662 3.827350 6.132433 4.661868 3.871524 34 H 2.646799 4.618088 5.108692 6.064417 4.137738 35 H 6.411321 4.869587 5.726405 4.900303 6.527985 36 H 6.154990 5.780680 4.315080 6.397905 6.582770 37 H 7.010434 4.632126 5.932114 5.355994 7.593427 38 H 3.677936 5.672472 5.123805 5.632228 3.139292 39 H 4.691535 7.285442 3.372924 7.430929 4.279349 40 H 5.059517 8.517871 2.162713 9.989599 6.335334 41 H 5.784021 9.439934 2.145525 9.847143 5.542061 42 H 1.081136 6.947499 5.180741 8.210182 3.150600 43 H 7.614629 1.080679 9.827585 2.948071 8.470990 44 H 3.136752 8.483053 6.223347 8.505050 1.081489 45 H 9.026257 2.730134 11.354657 2.165315 9.451705 46 H 7.370954 4.041832 8.867517 2.147365 7.030176 47 H 10.761323 5.069427 13.207161 3.408747 10.807451 48 H 9.437370 5.900125 11.160350 3.409912 8.786081 26 27 28 29 30 26 C 0.000000 27 C 2.415059 0.000000 28 C 1.384993 2.789302 0.000000 29 C 2.790366 1.385847 2.428009 0.000000 30 C 2.412511 2.411720 1.403286 1.402131 0.000000 31 C 3.718119 3.718305 2.452819 2.452730 1.428569 32 H 6.807581 6.144122 8.076260 7.523359 8.394525 33 H 5.742477 4.974217 6.846161 6.213648 7.054160 34 H 7.092806 6.524538 8.313296 7.832670 8.645454 35 H 6.236381 4.692809 7.178097 5.879815 7.030010 36 H 7.690117 6.369921 8.750824 7.610885 8.721234 37 H 6.512587 5.552677 7.611341 6.804129 7.743356 38 H 6.957511 5.289584 7.814406 6.367360 7.561823 39 H 8.818590 7.035754 9.706751 8.112870 9.397459 40 H 11.157116 10.251101 12.395373 11.583094 12.596065 41 H 11.227378 9.502901 12.163186 10.583971 11.875236 42 H 9.190094 8.530076 10.306915 9.721130 10.553653 43 H 2.919404 4.321865 4.254912 5.321998 5.298695 44 H 9.628167 8.157188 10.339875 8.979669 10.046274 45 H 1.084860 3.404984 2.130421 3.875121 3.388919 46 H 3.393832 1.084088 3.873321 2.146953 3.397821 47 H 2.146684 3.874030 1.084736 3.410738 2.159920 48 H 3.875237 2.148278 3.410899 1.084878 2.158747 31 32 33 34 35 31 C 0.000000 32 H 9.794858 0.000000 33 H 8.372024 3.251476 0.000000 34 H 10.006899 2.605781 1.778879 0.000000 35 H 8.271998 3.059473 4.266272 4.749104 0.000000 36 H 10.000931 2.496966 4.716823 4.526813 1.776083 37 H 9.052712 2.474044 4.854678 4.877320 1.774165 38 H 8.729779 4.034380 2.601713 3.461211 3.492658 39 H 10.546877 4.318712 4.530752 4.581810 3.543956 40 H 13.954037 4.494784 6.149665 4.650915 6.437989 41 H 13.020596 5.805802 6.602772 6.116950 5.554193 42 H 11.825111 4.915583 3.579396 2.546698 6.847296 43 H 6.632822 5.144684 4.666885 5.399228 5.926191 44 H 11.024969 6.968825 4.766699 5.189945 7.122380 45 H 4.581252 6.838409 5.932346 7.103926 6.702662 46 H 4.596743 5.579195 4.498777 6.025342 3.833316 47 H 2.676032 8.952845 7.727921 9.148278 8.198201 48 H 2.676006 8.053396 6.712134 8.361293 6.095094 36 37 38 39 40 36 H 0.000000 37 H 1.772151 0.000000 38 H 3.990367 4.822227 0.000000 39 H 3.169804 4.710355 2.411985 0.000000 40 H 4.931160 6.133223 6.055664 4.951037 0.000000 41 H 4.519635 6.286752 4.768085 2.498583 4.300555 42 H 6.422040 7.188055 4.509345 5.361985 4.704691 43 H 6.815867 5.592763 6.667057 8.346154 9.357940 44 H 7.266561 8.339019 3.663085 4.663224 7.152977 45 H 8.000744 6.727061 7.475914 9.320890 11.192802 46 H 5.539340 4.939347 4.389216 6.021357 9.497700 47 H 9.736509 8.525860 8.840868 10.762788 13.296505 48 H 7.856696 7.215721 6.461202 8.090302 11.926574 41 42 43 44 45 41 H 0.000000 42 H 6.248601 0.000000 43 H 10.485302 7.610058 0.000000 44 H 5.809071 4.167821 9.290754 0.000000 45 H 11.664029 9.224088 2.256898 10.095114 0.000000 46 H 8.486046 7.986664 4.794157 7.415630 4.298082 47 H 13.213272 11.114155 4.703005 11.263337 2.452541 48 H 10.529364 10.133343 6.343866 8.956241 4.959968 46 47 48 46 H 0.000000 47 H 4.958055 0.000000 48 H 2.479457 4.306771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739225 0.0624072 0.0594910 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5820584030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000013 -0.000093 -0.000032 Rot= 1.000000 -0.000036 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 256 155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3385 2816. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941449 A.U. after 7 cycles NFock= 7 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 -0.000000131 -0.000004176 -0.000027660 2 9 0.000000649 -0.000006448 -0.000003266 3 9 -0.000028765 -0.000000679 -0.000006288 4 8 -0.000010951 0.000008136 -0.000000824 5 7 -0.000013635 0.000060703 0.000041942 6 7 -0.000001445 0.000008987 0.000017182 7 7 0.000003840 -0.000005743 -0.000015800 8 7 -0.000000520 -0.000007663 -0.000005584 9 7 -0.000024271 0.000002426 0.000015885 10 6 0.000000101 -0.000038150 0.000020960 11 6 0.000000988 0.000034598 -0.000015946 12 6 -0.000003832 -0.000010569 -0.000032442 13 6 -0.000000940 0.000005401 -0.000019874 14 6 -0.000002997 0.000006353 0.000007714 15 6 0.000001539 -0.000007732 0.000007041 16 6 0.000022566 -0.000004650 0.000014495 17 6 0.000013192 0.000005321 0.000013368 18 6 0.000012239 0.000005116 -0.000006447 19 6 -0.000040206 0.000000607 -0.000031213 20 6 -0.000017488 -0.000002181 -0.000001555 21 6 0.000009097 -0.000030791 -0.000011746 22 6 -0.000002971 -0.000007737 -0.000000033 23 6 0.000047653 0.000002762 0.000028504 24 6 -0.000004575 -0.000008748 -0.000012470 25 6 0.000013585 -0.000006312 0.000016769 26 6 -0.000006231 0.000010968 -0.000021431 27 6 -0.000002386 -0.000017230 0.000030786 28 6 -0.000017816 0.000001488 -0.000022774 29 6 0.000013345 0.000003438 0.000008094 30 6 -0.000006270 0.000002144 0.000017815 31 6 0.000041377 0.000000586 -0.000035997 32 1 -0.000000390 -0.000012276 0.000006394 33 1 0.000001710 0.000003111 -0.000000931 34 1 0.000003716 -0.000004223 0.000008050 35 1 -0.000003666 0.000001239 -0.000000023 36 1 -0.000007726 -0.000000995 -0.000008594 37 1 0.000003749 -0.000004777 -0.000007756 38 1 0.000005534 0.000005718 0.000006172 39 1 -0.000001243 0.000004583 0.000000851 40 1 0.000007148 -0.000000506 0.000002081 41 1 0.000003445 0.000004317 0.000005400 42 1 -0.000002635 0.000002421 0.000013071 43 1 -0.000000757 -0.000006533 -0.000003342 44 1 -0.000002874 0.000003879 0.000008327 45 1 0.000002100 -0.000001896 0.000008528 46 1 -0.000004782 0.000003638 -0.000006029 47 1 0.000001144 -0.000001022 -0.000002279 48 1 0.000000788 0.000003094 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060703 RMS 0.000014733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029231 RMS 0.000007402 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= -1.15D-07 DEPred=-1.17D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 4.82D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00114 0.00332 0.00400 0.00498 0.00710 Eigenvalues --- 0.00797 0.00987 0.01277 0.01491 0.01681 Eigenvalues --- 0.01717 0.01758 0.01797 0.02001 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02395 0.02499 0.02502 0.02647 0.02916 Eigenvalues --- 0.03855 0.04189 0.04819 0.04982 0.05255 Eigenvalues --- 0.05498 0.05600 0.05677 0.05757 0.05935 Eigenvalues --- 0.06631 0.07827 0.08368 0.09359 0.12794 Eigenvalues --- 0.14830 0.15885 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16091 0.16144 0.16181 0.17098 Eigenvalues --- 0.17391 0.18895 0.19319 0.21985 0.22292 Eigenvalues --- 0.22660 0.23032 0.23491 0.23827 0.24109 Eigenvalues --- 0.24454 0.24679 0.24719 0.24953 0.24989 Eigenvalues --- 0.25006 0.25197 0.25585 0.25868 0.26019 Eigenvalues --- 0.27197 0.27636 0.29075 0.29731 0.30550 Eigenvalues --- 0.31622 0.31981 0.32976 0.33365 0.34430 Eigenvalues --- 0.34463 0.34497 0.34579 0.34791 0.35084 Eigenvalues --- 0.35397 0.35400 0.35463 0.35475 0.35513 Eigenvalues --- 0.35568 0.35619 0.35807 0.35883 0.36000 Eigenvalues --- 0.36355 0.40151 0.41437 0.41629 0.42306 Eigenvalues --- 0.42831 0.43469 0.44712 0.45467 0.46237 Eigenvalues --- 0.46612 0.46806 0.47271 0.47505 0.47564 Eigenvalues --- 0.47794 0.48348 0.48745 0.50546 0.52134 Eigenvalues --- 0.52989 0.53661 0.55780 0.57706 0.61408 Eigenvalues --- 0.63315 0.66110 1.27349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.13750916D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90673 -0.34801 -0.54966 -0.14488 0.10052 RFO-DIIS coefs: 0.04347 -0.00816 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158556 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30709 -0.00002 0.00036 -0.00021 0.00015 3.30725 R2 3.23545 -0.00000 -0.00010 0.00004 -0.00006 3.23539 R3 2.55516 -0.00000 0.00007 -0.00003 0.00004 2.55520 R4 2.53412 0.00003 -0.00010 0.00008 -0.00002 2.53410 R5 2.65693 -0.00000 -0.00016 0.00006 -0.00010 2.65683 R6 1.84695 0.00000 -0.00006 0.00004 -0.00002 1.84693 R7 2.55381 0.00001 -0.00009 0.00004 -0.00005 2.55376 R8 2.73980 0.00001 -0.00007 0.00008 0.00000 2.73980 R9 2.53614 -0.00002 0.00006 -0.00005 0.00001 2.53616 R10 2.45484 -0.00001 -0.00006 0.00002 -0.00005 2.45480 R11 2.60311 -0.00000 0.00011 -0.00004 0.00006 2.60318 R12 2.50142 -0.00001 -0.00001 -0.00001 -0.00002 2.50139 R13 2.50287 -0.00000 0.00001 -0.00002 -0.00001 2.50286 R14 2.55784 -0.00000 0.00010 -0.00005 0.00005 2.55789 R15 2.19853 -0.00003 0.00004 -0.00004 0.00001 2.19853 R16 2.95206 -0.00002 0.00007 -0.00006 0.00001 2.95207 R17 2.92389 -0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00002 0.00000 2.90095 R19 2.89351 -0.00000 -0.00004 0.00002 -0.00002 2.89349 R20 2.84575 -0.00000 -0.00004 0.00002 -0.00003 2.84572 R21 2.06762 0.00001 -0.00002 0.00002 -0.00000 2.06762 R22 2.06542 0.00000 -0.00001 0.00001 0.00000 2.06543 R23 2.05944 0.00001 -0.00004 0.00003 -0.00001 2.05943 R24 2.63800 0.00000 -0.00013 0.00008 -0.00006 2.63795 R25 2.64014 -0.00001 0.00012 -0.00007 0.00005 2.64019 R26 2.06165 -0.00000 0.00003 -0.00002 0.00001 2.06165 R27 2.06539 0.00001 -0.00002 0.00003 0.00001 2.06540 R28 2.06568 0.00001 -0.00000 0.00001 0.00001 2.06568 R29 2.61787 0.00002 0.00001 0.00003 0.00004 2.61790 R30 2.63010 0.00001 -0.00009 0.00005 -0.00004 2.63006 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59601 0.00000 -0.00003 0.00001 -0.00002 2.59599 R33 2.77827 -0.00001 -0.00003 0.00000 -0.00003 2.77824 R34 2.62135 -0.00002 -0.00000 -0.00004 -0.00004 2.62131 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61972 -0.00000 0.00009 -0.00005 0.00004 2.61976 R37 2.04877 -0.00001 0.00001 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 0.00000 -0.00001 2.04218 R40 2.65258 -0.00001 0.00003 -0.00003 0.00000 2.65259 R41 2.65170 -0.00002 0.00002 -0.00003 -0.00001 2.65169 R42 2.04372 0.00000 -0.00001 0.00000 -0.00001 2.04371 R43 2.61726 0.00000 0.00006 -0.00003 0.00003 2.61728 R44 2.05009 0.00001 -0.00005 0.00005 -0.00000 2.05008 R45 2.61887 0.00001 -0.00002 0.00002 0.00000 2.61888 R46 2.04863 0.00001 -0.00001 0.00001 0.00001 2.04864 R47 2.65183 -0.00002 -0.00001 -0.00002 -0.00003 2.65180 R48 2.04985 0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64964 -0.00001 0.00003 -0.00003 0.00000 2.64964 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69960 0.00002 -0.00006 0.00006 0.00000 2.69961 A1 1.56319 0.00001 -0.00009 0.00006 -0.00003 1.56316 A2 1.86945 0.00000 0.00010 -0.00006 0.00004 1.86949 A3 2.09805 -0.00003 0.00003 -0.00007 -0.00004 2.09801 A4 1.91022 0.00002 -0.00003 0.00007 0.00003 1.91025 A5 2.27457 0.00001 0.00002 -0.00000 0.00001 2.27459 A6 1.95671 0.00001 0.00001 0.00003 0.00004 1.95675 A7 1.79368 -0.00001 0.00004 -0.00007 -0.00003 1.79365 A8 1.79180 0.00001 -0.00008 0.00003 -0.00005 1.79175 A9 1.87353 0.00001 0.00013 -0.00010 0.00003 1.87356 A10 1.90492 -0.00002 0.00020 -0.00019 0.00001 1.90493 A11 1.93154 0.00000 -0.00005 0.00003 -0.00001 1.93152 A12 1.91895 0.00001 -0.00021 0.00019 -0.00002 1.91893 A13 1.90834 -0.00001 -0.00008 0.00005 -0.00003 1.90832 A14 1.92588 0.00001 0.00000 0.00001 0.00002 1.92589 A15 1.94257 -0.00001 0.00010 -0.00008 0.00002 1.94259 A16 1.97233 0.00000 -0.00004 0.00006 0.00003 1.97235 A17 1.85447 0.00001 -0.00019 0.00015 -0.00004 1.85443 A18 1.91994 0.00001 -0.00016 0.00012 -0.00004 1.91990 A19 1.89890 -0.00000 0.00009 -0.00009 -0.00001 1.89889 A20 1.87184 -0.00001 0.00021 -0.00017 0.00004 1.87188 A21 1.94716 -0.00000 -0.00012 0.00011 -0.00001 1.94715 A22 1.89210 -0.00001 0.00000 -0.00005 -0.00005 1.89204 A23 1.87693 0.00001 0.00010 -0.00004 0.00005 1.87699 A24 1.89606 0.00000 0.00003 0.00001 0.00004 1.89610 A25 1.94526 -0.00000 -0.00002 -0.00001 -0.00003 1.94523 A26 1.90532 -0.00000 0.00000 -0.00001 -0.00001 1.90531 A27 2.14822 -0.00000 0.00020 -0.00009 0.00011 2.14832 A28 2.10599 -0.00000 -0.00011 0.00005 -0.00006 2.10593 A29 2.02897 0.00000 -0.00009 0.00004 -0.00005 2.02892 A30 1.92631 -0.00000 0.00005 -0.00003 0.00002 1.92633 A31 1.93095 0.00000 0.00003 -0.00000 0.00003 1.93098 A32 1.91960 0.00001 -0.00006 0.00006 0.00000 1.91960 A33 1.89943 -0.00000 0.00002 -0.00003 -0.00001 1.89942 A34 1.89622 -0.00000 -0.00003 -0.00000 -0.00003 1.89619 A35 1.89055 -0.00000 -0.00001 0.00000 -0.00001 1.89054 A36 1.98168 -0.00000 -0.00002 -0.00001 -0.00003 1.98165 A37 2.10846 -0.00001 -0.00003 -0.00002 -0.00004 2.10842 A38 2.19265 0.00002 0.00004 0.00003 0.00007 2.19272 A39 2.08306 0.00000 -0.00002 0.00003 0.00000 2.08306 A40 2.04178 0.00000 -0.00008 0.00002 -0.00006 2.04173 A41 2.15835 -0.00000 0.00010 -0.00005 0.00005 2.15840 A42 2.13461 -0.00000 0.00003 -0.00001 0.00001 2.13463 A43 2.05660 0.00000 -0.00001 0.00001 0.00000 2.05660 A44 2.09194 0.00000 -0.00002 0.00000 -0.00002 2.09193 A45 2.00028 -0.00001 -0.00005 -0.00001 -0.00006 2.00022 A46 2.07752 -0.00001 -0.00002 -0.00000 -0.00002 2.07750 A47 2.20538 0.00001 0.00007 0.00001 0.00008 2.20546 A48 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04874 A49 2.11045 -0.00001 0.00001 -0.00003 -0.00002 2.11043 A50 2.12398 0.00001 -0.00002 0.00004 0.00002 2.12401 A51 2.06647 0.00000 0.00004 -0.00002 0.00002 2.06650 A52 2.12113 -0.00000 0.00002 -0.00002 -0.00000 2.12113 A53 2.09558 0.00000 -0.00006 0.00004 -0.00002 2.09556 A54 1.92712 -0.00001 0.00005 -0.00005 0.00000 1.92712 A55 2.14404 0.00001 -0.00016 0.00012 -0.00005 2.14399 A56 2.21200 -0.00000 0.00011 -0.00007 0.00005 2.21205 A57 1.92289 -0.00000 0.00015 -0.00007 0.00008 1.92297 A58 2.10612 0.00000 -0.00016 0.00006 -0.00010 2.10602 A59 2.25417 0.00000 0.00001 0.00001 0.00002 2.25419 A60 2.06903 -0.00000 0.00008 -0.00004 0.00004 2.06907 A61 2.08495 -0.00000 0.00000 -0.00001 -0.00001 2.08495 A62 2.12920 0.00001 -0.00008 0.00005 -0.00003 2.12917 A63 2.12513 0.00001 0.00005 0.00001 0.00006 2.12519 A64 2.08595 -0.00000 -0.00004 0.00002 -0.00002 2.08593 A65 2.07210 -0.00001 -0.00001 -0.00003 -0.00004 2.07206 A66 2.00193 0.00000 0.00001 0.00003 0.00004 2.00197 A67 2.12290 0.00000 0.00001 -0.00001 -0.00000 2.12290 A68 2.15834 -0.00000 -0.00002 -0.00002 -0.00004 2.15830 A69 2.10985 0.00000 -0.00000 0.00001 0.00001 2.10986 A70 2.10143 0.00000 0.00007 -0.00001 0.00006 2.10149 A71 2.07188 -0.00000 -0.00007 -0.00000 -0.00007 2.07182 A72 2.11058 0.00000 0.00004 -0.00000 0.00004 2.11062 A73 2.07390 0.00000 -0.00007 0.00003 -0.00003 2.07387 A74 2.09871 -0.00000 0.00002 -0.00003 -0.00001 2.09870 A75 2.09121 0.00001 -0.00004 0.00005 0.00001 2.09122 A76 2.09864 -0.00000 0.00001 -0.00002 -0.00001 2.09863 A77 2.09333 -0.00001 0.00003 -0.00003 0.00000 2.09333 A78 2.09045 0.00001 -0.00005 0.00004 -0.00001 2.09044 A79 2.09981 -0.00000 0.00004 -0.00002 0.00002 2.09983 A80 2.09292 -0.00000 0.00001 -0.00002 -0.00001 2.09291 A81 2.09218 -0.00002 0.00006 -0.00007 -0.00001 2.09217 A82 2.09486 0.00001 -0.00006 0.00005 -0.00000 2.09486 A83 2.09614 0.00000 -0.00001 0.00002 0.00001 2.09616 A84 3.14159 -0.00001 -0.00029 0.00026 -0.00003 3.14157 A85 3.14153 -0.00002 0.00018 -0.00051 -0.00034 3.14120 D1 0.00675 0.00000 -0.00009 0.00018 0.00010 0.00685 D2 3.11962 0.00000 -0.00010 0.00022 0.00012 3.11974 D3 -0.00426 -0.00000 0.00015 -0.00025 -0.00010 -0.00436 D4 3.13299 0.00000 0.00029 -0.00006 0.00023 3.13322 D5 -2.80571 -0.00000 0.00075 -0.00014 0.00061 -2.80510 D6 -0.72654 0.00001 0.00068 -0.00007 0.00061 -0.72593 D7 1.39614 0.00001 0.00079 -0.00015 0.00063 1.39677 D8 3.11471 -0.00000 0.00043 -0.00011 0.00032 3.11503 D9 -0.00146 0.00000 -0.00024 0.00025 0.00001 -0.00145 D10 -0.98016 0.00000 -0.00032 0.00022 -0.00011 -0.98026 D11 1.10696 0.00000 -0.00036 0.00026 -0.00010 1.10686 D12 -3.11830 -0.00000 -0.00030 0.00019 -0.00011 -3.11840 D13 2.12999 -0.00001 0.00050 -0.00023 0.00028 2.13026 D14 -2.06608 -0.00001 0.00047 -0.00018 0.00028 -2.06580 D15 -0.00815 -0.00001 0.00053 -0.00025 0.00028 -0.00787 D16 -0.00354 -0.00000 0.00018 -0.00005 0.00012 -0.00341 D17 -3.13851 -0.00000 -0.00010 -0.00002 -0.00012 -3.13863 D18 -3.11631 0.00001 -0.00058 0.00035 -0.00023 -3.11654 D19 0.03190 0.00001 -0.00086 0.00038 -0.00047 0.03143 D20 -0.00720 -0.00000 -0.00000 -0.00006 -0.00007 -0.00727 D21 -3.11845 -0.00000 0.00002 -0.00010 -0.00009 -3.11853 D22 0.00388 -0.00000 0.00012 -0.00014 -0.00002 0.00386 D23 -3.13428 -0.00000 -0.00007 -0.00004 -0.00010 -3.13438 D24 0.00608 -0.00001 0.00023 -0.00038 -0.00015 0.00593 D25 -3.14014 -0.00000 0.00006 0.00000 0.00006 -3.14008 D26 0.00673 -0.00000 -0.00003 -0.00017 -0.00020 0.00653 D27 3.14138 -0.00000 0.00026 -0.00020 0.00006 3.14144 D28 -0.00814 0.00001 -0.00013 0.00035 0.00022 -0.00792 D29 3.13819 -0.00000 0.00005 -0.00004 0.00000 3.13820 D30 -0.92443 -0.00001 0.00017 -0.00029 -0.00011 -0.92455 D31 1.24614 0.00000 0.00001 -0.00014 -0.00013 1.24601 D32 -2.98900 -0.00000 0.00013 -0.00022 -0.00009 -2.98909 D33 -2.99457 0.00000 -0.00002 -0.00011 -0.00013 -2.99471 D34 -0.82400 0.00001 -0.00019 0.00003 -0.00015 -0.82415 D35 1.22405 0.00001 -0.00007 -0.00004 -0.00011 1.22394 D36 1.17172 -0.00001 0.00015 -0.00028 -0.00013 1.17159 D37 -2.94089 0.00000 -0.00001 -0.00014 -0.00015 -2.94104 D38 -0.89285 -0.00000 0.00010 -0.00021 -0.00011 -0.89295 D39 1.15779 -0.00001 -0.00033 -0.00007 -0.00040 1.15739 D40 -0.92698 -0.00000 -0.00028 -0.00008 -0.00036 -0.92734 D41 -3.02695 -0.00000 -0.00030 -0.00006 -0.00036 -3.02731 D42 -3.07468 -0.00001 -0.00018 -0.00019 -0.00037 -3.07505 D43 1.12374 0.00000 -0.00013 -0.00020 -0.00033 1.12342 D44 -0.97623 0.00000 -0.00014 -0.00018 -0.00033 -0.97655 D45 -0.96832 -0.00001 -0.00041 0.00000 -0.00041 -0.96872 D46 -3.05308 0.00000 -0.00036 -0.00000 -0.00036 -3.05344 D47 1.13013 0.00000 -0.00037 0.00001 -0.00036 1.12977 D48 -3.09849 -0.00000 -0.00016 -0.00035 -0.00051 -3.09900 D49 0.04851 0.00000 0.00001 -0.00048 -0.00046 0.04804 D50 1.12450 -0.00000 -0.00024 -0.00028 -0.00053 1.12397 D51 -2.01169 -0.00000 -0.00008 -0.00040 -0.00048 -2.01217 D52 -0.98819 -0.00002 0.00006 -0.00056 -0.00050 -0.98869 D53 2.15880 -0.00001 0.00023 -0.00068 -0.00045 2.15835 D54 1.12760 -0.00000 -0.00026 0.00004 -0.00022 1.12738 D55 -0.97571 0.00000 -0.00033 0.00009 -0.00024 -0.97595 D56 -3.06359 -0.00000 -0.00030 0.00005 -0.00025 -3.06384 D57 -1.07224 -0.00000 -0.00016 -0.00008 -0.00024 -1.07248 D58 3.10764 -0.00000 -0.00024 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0.00165 D95 0.00010 0.00000 -0.00006 0.00006 -0.00000 0.00010 D96 -3.13993 0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00007 -0.00009 -0.00001 3.14091 D98 -0.00225 -0.00000 0.00002 -0.00003 -0.00000 -0.00226 D99 -0.00214 -0.00000 0.00002 -0.00003 -0.00001 -0.00216 D100 3.13787 0.00000 -0.00003 0.00003 -0.00000 3.13787 D101 -3.13694 -0.00000 -0.00023 0.00008 -0.00015 -3.13709 D102 0.01138 -0.00000 -0.00043 0.00008 -0.00035 0.01103 D103 0.00430 -0.00000 -0.00013 -0.00005 -0.00017 0.00413 D104 -3.13056 -0.00000 -0.00033 -0.00005 -0.00038 -3.13094 D105 3.13787 -0.00000 0.00019 -0.00008 0.00011 3.13799 D106 -0.00180 -0.00000 0.00017 -0.00008 0.00009 -0.00171 D107 -0.00338 0.00000 0.00009 0.00005 0.00014 -0.00324 D108 3.14013 0.00000 0.00007 0.00005 0.00012 3.14025 D109 -0.00228 0.00000 0.00007 0.00002 0.00008 -0.00220 D110 -3.14060 0.00000 -0.00001 0.00000 -0.00001 -3.14061 D111 3.13269 0.00000 0.00027 0.00002 0.00029 3.13298 D112 -0.00563 0.00000 0.00019 -0.00000 0.00019 -0.00544 D113 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D114 -3.13988 -0.00000 -0.00004 -0.00001 -0.00005 -3.13993 D115 3.14010 0.00000 0.00002 -0.00001 0.00001 3.14011 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00072 0.00000 0.00003 0.00002 0.00005 -0.00068 D118 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14106 D119 3.13761 0.00000 0.00010 0.00003 0.00014 3.13774 D120 -0.00273 0.00000 0.00008 0.00001 0.00009 -0.00264 D121 0.00163 -0.00000 -0.00006 -0.00002 -0.00008 0.00155 D122 -3.14122 -0.00000 -0.00004 0.00000 -0.00004 -3.14126 D123 -3.14121 -0.00000 -0.00002 -0.00002 -0.00004 -3.14126 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010205 0.000006 NO RMS Displacement 0.001586 0.000004 NO Predicted change in Energy=-9.753847D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752176 -1.705378 2.573585 2 9 0 -3.571441 -1.130274 1.737507 3 9 0 -7.008786 -1.120620 -1.436840 4 8 0 -0.871310 0.278632 -1.260506 5 7 0 -2.127926 2.043980 0.715705 6 7 0 1.549101 -1.019445 0.236756 7 7 0 -1.819697 2.737827 -0.402255 8 7 0 -3.478050 3.768089 0.724849 9 7 0 8.651944 0.948839 -1.669915 10 6 0 -1.560427 -0.213040 -0.138000 11 6 0 -0.887619 -1.563505 0.266901 12 6 0 -1.437085 0.806083 1.019659 13 6 0 -3.037290 -0.461816 -0.474995 14 6 0 -0.806715 -2.523472 -0.923222 15 6 0 0.477651 -1.381629 0.875721 16 6 0 -3.969526 -0.904019 0.465241 17 6 0 -3.516803 -0.256003 -1.771019 18 6 0 2.651920 -0.968480 1.060659 19 6 0 -5.304543 -1.132561 0.174300 20 6 0 -4.848164 -0.471663 -2.114503 21 6 0 -3.117379 2.670012 1.371628 22 6 0 2.405082 -1.309052 2.368420 23 6 0 -5.721132 -0.906867 -1.129413 24 6 0 3.947526 -0.565681 0.494447 25 6 0 -2.659613 3.759719 -0.353232 26 6 0 5.126992 -0.593265 1.255002 27 6 0 4.016144 -0.140473 -0.841031 28 6 0 6.337100 -0.204717 0.704629 29 6 0 5.221199 0.249748 -1.403301 30 6 0 6.391436 0.220697 -0.631501 31 6 0 7.637340 0.621823 -1.203897 32 1 0 -1.528790 -2.006951 1.034617 33 1 0 -0.378940 1.030793 1.175968 34 1 0 -1.859599 0.412488 1.943907 35 1 0 -0.153037 -2.116162 -1.695906 36 1 0 -1.798234 -2.690100 -1.351819 37 1 0 -0.406087 -3.487483 -0.599067 38 1 0 -1.069440 1.233577 -1.324086 39 1 0 -2.811907 0.076026 -2.524769 40 1 0 -5.990637 -1.474149 0.940094 41 1 0 -5.206722 -0.308467 -3.124558 42 1 0 -3.531067 2.300718 2.299712 43 1 0 3.088297 -1.344336 3.204980 44 1 0 -2.672723 4.520544 -1.121728 45 1 0 5.107087 -0.926649 2.287172 46 1 0 3.106448 -0.119718 -1.430333 47 1 0 7.242376 -0.231021 1.301641 48 1 0 5.262468 0.578218 -2.436427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441107 0.000000 3 F 8.755454 4.678879 0.000000 4 O 4.612185 4.273618 6.297428 0.000000 5 N 5.079802 3.633690 6.202494 2.932737 0.000000 6 N 2.562492 5.337087 8.720584 3.128128 4.809833 7 N 5.933988 4.754934 6.548635 2.771944 1.351393 8 N 7.160409 5.002815 6.406127 4.786756 2.189856 9 N 9.351925 12.858631 15.798589 9.555583 11.094868 10 C 3.863663 2.898797 5.674090 1.405932 2.478912 11 C 2.833698 3.090837 6.369267 2.393054 3.841059 12 C 3.676272 2.969893 6.386738 2.407791 1.449841 13 C 5.019993 2.372197 4.139076 2.420074 2.919541 14 C 3.914981 4.082180 6.379458 2.823069 5.029245 15 C 1.750120 4.147409 7.839821 3.023182 4.306905 16 C 5.232757 1.352155 3.591926 3.738423 3.484956 17 C 6.261026 3.616226 3.612919 2.746832 3.660969 18 C 2.537911 6.262150 9.979472 4.399573 5.660462 19 C 6.539765 2.333937 2.345284 4.868643 4.524868 20 C 7.407025 4.111176 2.355559 4.136135 4.662427 21 C 5.963404 3.844765 6.115508 4.206145 1.342076 22 C 1.712094 6.012391 10.155610 5.140485 5.875581 23 C 7.500235 3.590308 1.340989 4.994333 5.002309 24 C 3.978943 7.641913 11.139057 5.197490 6.615920 25 C 7.076287 5.395800 6.626252 4.017355 2.090234 26 C 4.702603 8.728341 12.441913 6.562592 7.738200 27 C 4.976144 8.074652 11.084437 4.923293 6.704092 28 C 6.077529 10.005133 13.547598 7.487093 8.758620 29 C 6.293672 9.438203 12.306566 6.094251 7.856150 30 C 6.766357 10.329387 13.491243 7.290163 8.815829 31 C 8.190892 11.720003 14.751249 8.515757 10.053249 32 H 2.768063 2.331317 6.076514 3.305110 4.107396 33 H 3.274047 3.895845 7.443803 2.597034 2.073003 34 H 3.420996 2.313681 6.347755 3.356024 2.059672 35 H 4.383686 4.944268 6.932497 2.537819 5.198349 36 H 4.783624 3.888606 5.442457 3.111414 5.176376 37 H 3.818795 4.586446 7.063960 3.851955 5.940576 38 H 5.210333 4.606642 6.389897 0.977352 2.436779 39 H 6.470648 4.494335 4.497704 2.324935 3.852446 40 H 6.941706 2.570336 2.609871 5.841437 5.229543 41 H 8.362335 5.195112 2.599119 4.755541 5.455329 42 H 5.871114 3.476983 6.145071 4.882447 2.131618 43 H 2.446728 6.822860 11.115198 6.184908 6.699714 44 H 8.009205 6.396457 7.122040 4.610658 3.131506 45 H 4.433250 8.698301 12.676760 7.055491 7.977440 46 H 4.907981 7.459936 10.164635 4.001261 6.056875 47 H 6.776006 10.859893 14.539129 8.523863 9.660305 48 H 7.117427 9.918600 12.428552 6.252662 8.167149 6 7 8 9 10 6 N 0.000000 7 N 5.086671 0.000000 8 N 6.959235 2.254315 0.000000 9 N 7.613141 10.698724 12.681475 0.000000 10 C 3.234176 2.973999 4.502352 10.391788 0.000000 11 C 2.496901 4.451741 5.945245 10.053178 1.562168 12 C 3.586474 2.428964 3.609145 10.442350 1.547256 13 C 4.674668 3.424257 4.418822 11.834524 1.535115 14 C 3.026139 5.383197 7.031067 10.103500 2.553968 15 C 1.299023 4.886814 6.495377 8.873016 2.558709 16 C 5.524561 4.317101 4.705054 12.934198 2.577810 17 C 5.502489 3.703607 4.735417 12.228665 2.548726 18 C 1.377542 5.989339 7.753991 6.865306 4.444248 19 C 6.854862 5.239892 5.258854 14.230842 3.868004 20 C 6.837651 4.733311 5.283429 13.581914 3.844822 21 C 6.056076 2.198918 1.324454 12.277230 3.607640 22 C 2.315290 6.473224 7.942916 7.773642 4.817535 23 C 7.398336 5.388298 5.506807 14.502451 4.333100 24 C 2.454536 6.706571 8.600803 5.395348 5.555348 25 C 6.395449 1.323679 1.353575 11.729707 4.127633 26 C 3.744296 7.880302 9.661739 4.833064 6.841535 27 C 2.832051 6.521822 8.596032 4.833662 5.621180 28 C 4.879305 8.741687 10.588708 3.511076 7.942357 29 C 4.217220 7.534378 9.622093 3.511384 6.914161 30 C 5.073463 8.591344 10.574990 2.591986 7.978960 31 C 6.468067 9.723973 11.711999 1.163415 9.296884 32 H 3.329439 4.966099 6.103003 10.940682 2.143395 33 H 2.966974 2.735057 4.159420 9.469035 2.160914 34 H 4.072350 3.303524 3.919891 11.128338 2.194339 35 H 2.799150 5.292683 7.179148 9.323228 2.833671 36 H 4.064395 5.510401 6.988743 11.070198 2.768706 37 H 3.257695 6.386823 7.989557 10.142761 3.502436 38 H 3.790658 1.917140 4.052565 9.731699 1.934055 39 H 5.276785 3.546087 4.963375 11.528766 2.710429 40 H 7.586112 6.077779 5.817258 15.069446 4.730692 41 H 7.579252 5.306861 5.867243 13.991405 4.714244 42 H 6.409943 3.228076 2.153179 12.884536 4.018064 43 H 3.359321 7.332435 8.683597 7.744509 5.836608 44 H 7.096531 2.103182 2.150484 11.887206 4.961022 45 H 4.107564 8.285031 9.908884 5.634005 7.130669 46 H 2.452351 5.787004 7.944524 5.652586 4.843404 47 H 5.845423 9.687026 11.456574 3.494152 8.919766 48 H 4.846393 7.678465 9.826780 3.494774 7.242980 11 12 13 14 15 11 C 0.000000 12 C 2.546272 0.000000 13 C 2.526898 2.530260 0.000000 14 C 1.531168 3.906161 3.070310 0.000000 15 C 1.505889 2.910844 3.876248 2.487890 0.000000 16 C 3.157912 3.105654 1.395941 3.814949 4.491546 17 C 3.574253 3.638838 1.397130 3.633835 4.922187 18 C 3.675927 4.457657 5.914562 4.279712 2.220887 19 C 4.438863 4.407971 2.451922 4.834217 5.829905 20 C 4.748591 4.805316 2.442815 4.686404 6.175255 21 C 4.910694 2.534068 3.636589 6.130072 5.439298 22 C 3.914462 4.588594 6.198567 4.756612 2.438936 23 C 5.073826 5.089771 2.798096 5.177589 6.532294 24 C 4.942272 5.581363 7.052535 5.333435 3.584853 25 C 5.644576 3.478990 4.240144 6.575456 6.147049 26 C 6.171973 6.715702 8.346596 6.609026 4.730935 27 C 5.224885 5.839164 7.070231 5.380093 4.124153 28 C 7.364406 7.845948 9.451814 7.685090 5.978924 29 C 6.587498 7.107249 8.340907 6.652592 5.509681 30 C 7.548188 8.022140 9.454691 7.709016 6.309677 31 C 8.922658 9.344695 10.754222 9.015194 7.720089 32 H 1.094135 2.814568 2.634756 2.149726 2.107624 33 H 2.795629 1.092977 3.467043 4.149988 2.577533 34 H 2.767967 1.089803 2.828860 4.236609 3.134105 35 H 2.167406 4.190774 3.542090 1.090980 2.747830 36 H 2.172254 4.240004 2.696169 1.092964 3.442917 37 H 2.164132 4.702971 4.011644 1.093113 2.718568 38 H 3.223036 2.410612 2.732718 3.787497 3.751258 39 H 3.766213 3.871187 2.131113 3.652826 4.950685 40 H 5.148006 5.093195 3.427763 5.607681 6.469270 41 H 5.633095 5.711998 3.427847 5.395572 7.033207 42 H 5.104151 2.873540 3.946442 6.409541 5.626477 43 H 4.948561 5.466170 7.200269 5.796856 3.498902 44 H 6.490804 4.462013 5.037368 7.289689 6.982142 45 H 6.357954 6.887316 8.612578 6.915889 4.861160 46 H 4.573587 5.244355 6.226975 4.620394 3.717645 47 H 8.303193 8.745749 10.434617 8.659862 6.875086 48 H 7.051137 7.541914 8.591558 6.981780 6.140505 16 17 18 19 20 16 C 0.000000 17 C 2.371865 0.000000 18 C 6.648475 6.824893 0.000000 19 C 1.385334 2.783637 8.007362 0.000000 20 C 2.759351 1.391766 8.159640 2.425631 0.000000 21 C 3.784362 4.312463 6.827893 4.547180 5.001885 22 C 6.664965 7.301547 1.373739 8.017707 8.567811 23 C 2.368767 2.386284 8.654953 1.387138 1.386318 24 C 7.924331 7.806692 1.470183 9.274946 9.174944 25 C 4.912863 4.344067 7.250333 5.586443 5.079018 26 C 9.136023 9.164373 2.510884 10.501222 10.529581 27 C 8.127747 7.591015 2.482564 9.428167 8.961437 28 C 10.333095 10.160259 3.780297 11.690594 11.538149 29 C 9.449448 8.760347 3.762496 10.732700 10.120193 30 C 10.479377 9.984935 4.273351 11.801548 11.358136 31 C 11.825124 11.202995 5.701902 13.132769 12.566332 32 H 2.738217 3.858705 4.307834 3.970014 4.826209 33 H 4.140162 4.492969 3.632698 5.472204 5.749656 34 H 2.893343 4.122364 4.800104 4.169691 5.117024 35 H 4.550322 3.844575 4.096779 5.568048 4.992376 36 H 3.347581 3.008993 5.346765 4.129064 3.847755 37 H 4.528259 4.635999 4.295518 5.489866 5.578867 38 H 4.022624 2.899687 4.938074 5.077388 4.220350 39 H 3.352720 1.084094 6.618133 3.867673 2.148167 40 H 2.153004 3.867024 8.658177 1.083443 3.411860 41 H 3.843436 2.165790 8.928040 3.401642 1.084163 42 H 3.718584 4.807065 7.102973 4.410215 5.376442 43 H 7.583727 8.341007 2.220318 8.925785 9.594054 44 H 5.798797 4.893817 7.952610 6.368968 5.535366 45 H 9.257691 9.554588 2.744801 10.625849 10.894437 46 H 7.367343 6.633408 2.670586 8.622382 7.991733 47 H 11.263180 11.189360 4.655556 12.629681 12.566188 48 H 9.790119 8.843885 4.629994 11.018366 10.170092 21 22 23 24 25 21 C 0.000000 22 C 6.879252 0.000000 23 C 5.082205 8.856181 0.000000 24 C 7.819976 2.538407 9.810009 0.000000 25 C 2.090969 7.664918 5.634926 7.942413 0.000000 26 C 8.867481 3.026689 11.111506 1.403690 9.064552 27 C 7.980089 3.776463 9.771646 1.403214 7.746946 28 C 9.904348 4.410048 12.217106 2.425806 9.888208 29 C 9.115360 4.958453 11.006698 2.426647 8.690786 30 C 10.021438 5.218302 12.175123 2.803363 9.722324 31 C 11.246883 6.623161 13.445862 4.231934 10.798021 32 H 4.950876 4.212059 4.844475 5.688504 6.038159 33 H 3.197557 3.827217 6.132563 4.661706 3.871300 34 H 2.646872 4.618594 5.108565 6.064689 4.137732 35 H 6.411283 4.869717 5.725993 4.900637 6.527762 36 H 6.155332 5.780600 4.314917 6.398094 6.583260 37 H 7.010670 4.631870 5.932162 5.355991 7.593468 38 H 3.677536 5.672024 5.124221 5.631548 3.138886 39 H 4.690841 7.285514 3.372935 7.430840 4.278827 40 H 5.061217 8.517950 2.162707 9.989545 6.337333 41 H 5.783804 9.439997 2.145531 9.847010 5.542396 42 H 1.081136 6.947879 5.181109 8.210029 3.150591 43 H 7.614892 1.080676 9.827736 2.948147 8.470580 44 H 3.136719 8.482300 6.224921 8.503493 1.081486 45 H 9.023083 2.730140 11.354460 2.165351 9.447508 46 H 7.373574 4.041900 8.867713 2.147340 7.032613 47 H 10.758503 5.069475 13.206791 3.408753 10.803425 48 H 9.439212 5.900255 11.160342 3.409926 8.787550 26 27 28 29 30 26 C 0.000000 27 C 2.415027 0.000000 28 C 1.385006 2.789270 0.000000 29 C 2.790362 1.385850 2.427991 0.000000 30 C 2.412519 2.411713 1.403272 1.402131 0.000000 31 C 3.718127 3.718310 2.452807 2.452740 1.428571 32 H 6.807827 6.143947 8.076458 7.523197 8.394542 33 H 5.741001 4.975631 6.844986 6.214839 7.054161 34 H 7.092149 6.525795 8.312799 7.833773 8.645755 35 H 6.237449 4.692145 7.179001 5.879248 7.030220 36 H 7.690967 6.369340 8.751558 7.610375 8.721370 37 H 6.513757 5.551319 7.612276 6.802944 7.743253 38 H 6.955919 5.290039 7.812887 6.367601 7.561102 39 H 8.818204 7.035916 9.706294 8.112870 9.397175 40 H 11.156917 10.251183 12.395160 11.583117 12.595958 41 H 11.227078 9.502840 12.162782 10.583755 11.874873 42 H 9.188500 8.531358 10.305445 9.722189 10.553414 43 H 2.919383 4.322082 4.255021 5.322277 5.298928 44 H 9.624731 8.157500 10.336372 8.979588 10.044301 45 H 1.084858 3.404980 2.130390 3.875116 3.388895 46 H 3.393798 1.084091 3.873293 2.146953 3.397817 47 H 2.146682 3.873992 1.084730 3.410719 2.159904 48 H 3.875225 2.148285 3.410872 1.084871 2.158737 31 32 33 34 35 31 C 0.000000 32 H 9.794863 0.000000 33 H 8.372082 3.251158 0.000000 34 H 10.007214 2.605748 1.778872 0.000000 35 H 8.272158 3.059473 4.266382 4.749175 0.000000 36 H 10.001038 2.496871 4.716901 4.526768 1.776084 37 H 9.052565 2.474139 4.854515 4.877416 1.774151 38 H 8.729072 4.034290 2.601573 3.460970 3.492677 39 H 10.546533 4.319074 4.530603 4.581393 3.544332 40 H 13.953908 4.494540 6.149921 4.651077 6.437255 41 H 13.020150 5.806097 6.602699 6.116563 5.554146 42 H 11.824858 4.915850 3.579304 2.546727 6.847253 43 H 6.633082 5.144612 4.666890 5.399853 5.926267 44 H 11.022893 6.968973 4.766467 5.189934 7.122104 45 H 4.581213 6.838919 5.929826 7.102522 6.704383 46 H 4.596753 5.578805 4.501601 6.027467 3.831522 47 H 2.676016 8.953132 7.726087 9.147270 8.199461 48 H 2.676013 8.053101 6.714142 8.362932 6.093911 36 37 38 39 40 36 H 0.000000 37 H 1.772153 0.000000 38 H 3.990883 4.822250 0.000000 39 H 3.170930 4.711145 2.412003 0.000000 40 H 4.930278 6.132677 6.056111 4.951025 0.000000 41 H 4.520240 6.287316 4.768302 2.498544 4.300551 42 H 6.422200 7.188302 4.508914 5.361162 4.706131 43 H 6.815694 5.592368 6.666697 8.346248 9.358078 44 H 7.267122 8.339023 3.662734 4.662793 7.155139 45 H 8.002217 6.729290 7.473770 9.320440 11.192580 46 H 5.537954 4.936674 4.390983 6.021879 9.497914 47 H 9.737584 8.527381 8.838878 10.762169 13.296192 48 H 7.855686 7.213760 6.462187 8.090460 11.926671 41 42 43 44 45 41 H 0.000000 42 H 6.248069 0.000000 43 H 10.485391 7.610645 0.000000 44 H 5.809632 4.167808 9.290133 0.000000 45 H 11.663774 9.221375 2.256622 10.090488 0.000000 46 H 8.486155 7.989265 4.794387 7.417957 4.298085 47 H 13.212769 11.111836 4.703035 11.258742 2.452474 48 H 10.529182 10.135299 6.344187 8.957546 4.959955 46 47 48 46 H 0.000000 47 H 4.958020 0.000000 48 H 2.479468 4.306745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738603 0.0624107 0.0594937 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5535005709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000030 -0.000152 -0.000056 Rot= 1.000000 -0.000060 -0.000004 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3214 637. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2411 902. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941460 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018418 0.000010314 -0.000053861 2 9 0.000000951 0.000003161 -0.000012012 3 9 -0.000034895 -0.000002729 -0.000005876 4 8 0.000011146 -0.000001329 -0.000020012 5 7 -0.000011707 0.000041274 0.000075049 6 7 0.000019726 0.000007713 0.000015469 7 7 0.000004876 0.000019573 -0.000003335 8 7 0.000041328 -0.000000852 -0.000011784 9 7 -0.000030907 -0.000012281 0.000014992 10 6 -0.000002532 -0.000052941 0.000042265 11 6 -0.000004102 0.000034652 -0.000016813 12 6 -0.000007275 -0.000016482 -0.000034507 13 6 -0.000006881 0.000012152 -0.000054639 14 6 -0.000004110 -0.000000890 -0.000003119 15 6 0.000000816 -0.000013992 0.000045840 16 6 0.000011939 -0.000012283 0.000048184 17 6 0.000023190 0.000008190 0.000025950 18 6 -0.000018355 0.000011505 -0.000015894 19 6 -0.000028325 0.000001543 -0.000023804 20 6 -0.000037300 -0.000007378 0.000003000 21 6 -0.000001853 -0.000054929 -0.000022757 22 6 0.000015079 -0.000017777 0.000012175 23 6 0.000064085 0.000011876 0.000010824 24 6 0.000004741 -0.000004714 -0.000008938 25 6 -0.000029395 0.000007881 -0.000004158 26 6 0.000006410 0.000013855 -0.000022343 27 6 -0.000005916 -0.000010664 0.000014358 28 6 -0.000032325 -0.000006555 -0.000011402 29 6 0.000013521 -0.000001840 0.000017441 30 6 -0.000002825 -0.000004175 0.000003935 31 6 0.000044129 0.000026578 -0.000030189 32 1 0.000007430 -0.000015289 0.000007348 33 1 0.000002376 -0.000000691 -0.000000863 34 1 -0.000002624 -0.000005133 0.000012890 35 1 -0.000003884 0.000002673 0.000000908 36 1 -0.000005634 0.000000780 -0.000007263 37 1 0.000001060 -0.000003099 -0.000007537 38 1 0.000003209 0.000019557 -0.000003870 39 1 0.000000862 0.000002448 0.000001281 40 1 0.000006316 -0.000001924 0.000002734 41 1 0.000003336 0.000004910 0.000003954 42 1 -0.000001616 0.000006677 0.000014797 43 1 0.000002976 -0.000007758 -0.000005488 44 1 -0.000001202 0.000006080 0.000006586 45 1 0.000001446 -0.000003840 0.000009853 46 1 -0.000001685 0.000003828 -0.000005424 47 1 0.000004069 -0.000001532 0.000000084 48 1 -0.000001253 0.000003856 -0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075049 RMS 0.000019644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045680 RMS 0.000009353 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= -1.12D-07 DEPred=-9.75D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.18D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00087 0.00316 0.00362 0.00420 0.00713 Eigenvalues --- 0.00781 0.00981 0.01276 0.01496 0.01643 Eigenvalues --- 0.01754 0.01793 0.01867 0.02004 0.02048 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02401 0.02501 0.02537 0.02922 0.03103 Eigenvalues --- 0.03855 0.04571 0.04826 0.05009 0.05268 Eigenvalues --- 0.05513 0.05603 0.05681 0.05808 0.05939 Eigenvalues --- 0.06631 0.07851 0.08407 0.09353 0.12795 Eigenvalues --- 0.14789 0.15893 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16053 0.16085 0.16143 0.16197 0.17165 Eigenvalues --- 0.17415 0.18955 0.19409 0.21979 0.22331 Eigenvalues --- 0.22675 0.23259 0.23494 0.23905 0.24208 Eigenvalues --- 0.24485 0.24647 0.24792 0.24979 0.24992 Eigenvalues --- 0.25015 0.25242 0.25671 0.25903 0.26171 Eigenvalues --- 0.27134 0.27913 0.29113 0.29505 0.30849 Eigenvalues --- 0.31630 0.32021 0.33294 0.34001 0.34432 Eigenvalues --- 0.34466 0.34475 0.34571 0.34792 0.35220 Eigenvalues --- 0.35396 0.35400 0.35473 0.35482 0.35528 Eigenvalues --- 0.35606 0.35669 0.35855 0.35885 0.36000 Eigenvalues --- 0.36647 0.40467 0.41446 0.41619 0.42310 Eigenvalues --- 0.42856 0.43537 0.45162 0.46090 0.46219 Eigenvalues --- 0.46632 0.47054 0.47381 0.47507 0.47634 Eigenvalues --- 0.47990 0.48595 0.49377 0.49846 0.52146 Eigenvalues --- 0.53019 0.54836 0.56171 0.58967 0.61446 Eigenvalues --- 0.64404 0.72696 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.02332966D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45279 0.19093 -0.31678 -0.40868 -0.04551 RFO-DIIS coefs: 0.12725 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161875 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30725 -0.00005 0.00028 -0.00018 0.00010 3.30734 R2 3.23539 0.00001 -0.00009 0.00003 -0.00006 3.23533 R3 2.55520 -0.00001 0.00006 -0.00004 0.00002 2.55522 R4 2.53410 0.00004 -0.00006 0.00007 0.00001 2.53411 R5 2.65683 0.00003 -0.00014 0.00009 -0.00005 2.65677 R6 1.84693 0.00002 -0.00005 0.00004 -0.00001 1.84692 R7 2.55376 0.00003 -0.00007 0.00004 -0.00003 2.55373 R8 2.73980 0.00002 -0.00004 0.00006 0.00002 2.73982 R9 2.53616 -0.00003 0.00004 -0.00004 -0.00001 2.53615 R10 2.45480 0.00000 -0.00006 0.00003 -0.00003 2.45477 R11 2.60318 -0.00002 0.00010 -0.00005 0.00005 2.60323 R12 2.50139 -0.00000 -0.00002 0.00001 -0.00002 2.50138 R13 2.50286 0.00001 0.00000 0.00001 0.00001 2.50286 R14 2.55789 -0.00002 0.00008 -0.00005 0.00003 2.55792 R15 2.19853 -0.00004 0.00003 -0.00002 0.00000 2.19854 R16 2.95207 -0.00002 0.00004 -0.00007 -0.00003 2.95204 R17 2.92389 0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00000 -0.00002 2.90093 R19 2.89349 0.00001 -0.00003 0.00002 -0.00002 2.89347 R20 2.84572 0.00000 -0.00004 0.00001 -0.00002 2.84569 R21 2.06762 0.00001 -0.00001 0.00001 0.00000 2.06762 R22 2.06543 0.00000 -0.00000 0.00001 0.00000 2.06543 R23 2.05943 0.00001 -0.00003 0.00003 0.00000 2.05943 R24 2.63795 0.00002 -0.00011 0.00006 -0.00005 2.63790 R25 2.64019 -0.00003 0.00009 -0.00006 0.00003 2.64022 R26 2.06165 -0.00000 0.00002 -0.00001 0.00001 2.06166 R27 2.06540 0.00001 -0.00001 0.00001 0.00001 2.06541 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06569 R29 2.61790 0.00001 0.00003 0.00001 0.00004 2.61794 R30 2.63006 0.00002 -0.00007 0.00004 -0.00003 2.63003 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00003 0.00002 -0.00001 2.59598 R33 2.77824 0.00000 -0.00003 0.00001 -0.00002 2.77822 R34 2.62131 -0.00001 -0.00003 -0.00001 -0.00004 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61976 -0.00002 0.00008 -0.00004 0.00003 2.61979 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00001 0.00001 -0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00001 2.04217 R40 2.65259 -0.00001 0.00002 -0.00001 0.00001 2.65260 R41 2.65169 -0.00001 -0.00000 -0.00001 -0.00002 2.65167 R42 2.04371 0.00000 -0.00001 0.00000 -0.00000 2.04371 R43 2.61728 -0.00001 0.00005 -0.00003 0.00002 2.61730 R44 2.05008 0.00001 -0.00003 0.00003 -0.00000 2.05008 R45 2.61888 0.00001 -0.00000 0.00001 0.00001 2.61888 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65180 -0.00001 -0.00002 -0.00000 -0.00002 2.65178 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04984 R49 2.64964 -0.00001 0.00002 -0.00002 -0.00000 2.64964 R50 2.05011 0.00000 -0.00002 0.00001 -0.00001 2.05010 R51 2.69961 0.00002 -0.00003 0.00004 0.00001 2.69962 A1 1.56316 0.00001 -0.00007 0.00004 -0.00003 1.56313 A2 1.86949 0.00001 0.00008 -0.00000 0.00007 1.86956 A3 2.09801 -0.00001 -0.00001 -0.00001 -0.00002 2.09799 A4 1.91025 -0.00000 0.00000 -0.00000 0.00000 1.91025 A5 2.27459 0.00001 0.00002 0.00001 0.00003 2.27461 A6 1.95675 0.00001 0.00003 -0.00000 0.00002 1.95677 A7 1.79365 0.00001 0.00001 -0.00001 -0.00000 1.79364 A8 1.79175 0.00003 -0.00006 0.00002 -0.00004 1.79171 A9 1.87356 -0.00001 0.00010 -0.00007 0.00003 1.87359 A10 1.90493 0.00000 0.00010 -0.00002 0.00008 1.90502 A11 1.93152 0.00000 -0.00004 0.00003 -0.00001 1.93152 A12 1.91893 0.00001 -0.00013 0.00008 -0.00005 1.91888 A13 1.90832 0.00000 -0.00005 0.00002 -0.00003 1.90829 A14 1.92589 -0.00001 0.00002 -0.00004 -0.00002 1.92587 A15 1.94259 -0.00001 0.00007 -0.00007 0.00001 1.94259 A16 1.97235 0.00000 -0.00001 0.00003 0.00002 1.97237 A17 1.85443 0.00001 -0.00013 0.00011 -0.00001 1.85442 A18 1.91990 0.00002 -0.00011 0.00010 -0.00001 1.91989 A19 1.89889 -0.00000 0.00004 -0.00006 -0.00002 1.89888 A20 1.87188 -0.00001 0.00014 -0.00012 0.00001 1.87190 A21 1.94715 0.00002 -0.00008 0.00011 0.00003 1.94718 A22 1.89204 -0.00001 -0.00004 0.00000 -0.00003 1.89201 A23 1.87699 -0.00001 0.00010 -0.00008 0.00003 1.87701 A24 1.89610 -0.00000 0.00003 0.00001 0.00004 1.89614 A25 1.94523 -0.00001 -0.00001 -0.00003 -0.00004 1.94519 A26 1.90531 0.00000 -0.00000 -0.00002 -0.00002 1.90529 A27 2.14832 -0.00003 0.00017 -0.00012 0.00005 2.14837 A28 2.10593 0.00002 -0.00010 0.00007 -0.00002 2.10590 A29 2.02892 0.00001 -0.00008 0.00005 -0.00003 2.02890 A30 1.92633 -0.00000 0.00004 -0.00001 0.00003 1.92635 A31 1.93098 0.00000 0.00003 -0.00001 0.00002 1.93100 A32 1.91960 0.00001 -0.00003 0.00004 0.00001 1.91961 A33 1.89942 -0.00000 0.00000 -0.00002 -0.00001 1.89940 A34 1.89619 -0.00000 -0.00004 0.00001 -0.00003 1.89616 A35 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1.01924 D60 -3.11822 0.00000 -0.00038 0.00014 -0.00024 -3.11846 D61 1.06164 0.00000 -0.00043 0.00018 -0.00025 1.06139 D62 -1.02625 0.00000 -0.00042 0.00016 -0.00025 -1.02651 D63 1.93116 0.00001 0.00030 0.00006 0.00036 1.93151 D64 -1.24281 0.00001 0.00034 0.00008 0.00042 -1.24238 D65 -2.16913 -0.00000 0.00030 0.00007 0.00037 -2.16876 D66 0.94009 0.00000 0.00034 0.00010 0.00044 0.94053 D67 -0.10664 -0.00000 0.00037 -0.00002 0.00036 -0.10629 D68 3.00258 -0.00000 0.00041 0.00001 0.00042 3.00300 D69 -0.00088 0.00000 0.00002 -0.00003 -0.00001 -0.00089 D70 -3.14137 -0.00000 0.00009 -0.00008 0.00001 -3.14136 D71 3.13548 0.00000 -0.00010 0.00007 -0.00003 3.13545 D72 -0.00500 0.00000 -0.00003 0.00002 -0.00001 -0.00501 D73 3.14080 0.00000 -0.00008 0.00007 -0.00000 3.14080 D74 0.00753 0.00000 -0.00012 0.00010 -0.00002 0.00751 D75 0.00430 -0.00000 0.00004 -0.00002 0.00002 0.00432 D76 -3.12897 -0.00000 -0.00000 -0.00000 -0.00000 -3.12897 D77 -3.13836 -0.00000 0.00008 -0.00006 0.00002 -3.13834 D78 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-3.13994 -0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14091 -0.00000 0.00003 -0.00002 0.00001 3.14092 D98 -0.00226 -0.00000 0.00001 -0.00001 0.00000 -0.00226 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13787 0.00000 -0.00002 0.00001 -0.00001 3.13786 D101 -3.13709 -0.00000 -0.00020 0.00003 -0.00017 -3.13726 D102 0.01103 -0.00000 -0.00042 0.00004 -0.00038 0.01065 D103 0.00413 -0.00000 -0.00016 -0.00002 -0.00017 0.00395 D104 -3.13094 -0.00000 -0.00038 -0.00001 -0.00039 -3.13133 D105 3.13799 -0.00000 0.00016 -0.00003 0.00013 3.13812 D106 -0.00171 -0.00000 0.00014 -0.00003 0.00011 -0.00161 D107 -0.00324 0.00000 0.00012 0.00002 0.00014 -0.00310 D108 3.14025 0.00000 0.00010 0.00001 0.00011 3.14036 D109 -0.00220 0.00000 0.00008 0.00001 0.00009 -0.00211 D110 -3.14061 -0.00000 -0.00001 -0.00001 -0.00002 -3.14063 D111 3.13298 0.00000 0.00029 0.00001 0.00030 3.13328 D112 -0.00544 0.00000 0.00021 -0.00001 0.00020 -0.00524 D113 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D114 -3.13993 -0.00000 -0.00005 -0.00000 -0.00005 -3.13998 D115 3.14011 -0.00000 0.00002 -0.00001 0.00000 3.14011 D116 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D117 -0.00068 -0.00000 0.00004 -0.00001 0.00003 -0.00065 D118 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D119 3.13774 0.00000 0.00013 0.00001 0.00014 3.13788 D120 -0.00264 0.00000 0.00009 -0.00001 0.00009 -0.00255 D121 0.00155 0.00000 -0.00008 0.00001 -0.00006 0.00149 D122 -3.14126 0.00000 -0.00004 0.00003 -0.00001 -3.14127 D123 -3.14126 -0.00000 -0.00003 -0.00000 -0.00003 -3.14129 D124 -0.00088 0.00000 0.00000 0.00001 0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.010509 0.000006 NO RMS Displacement 0.001619 0.000004 NO Predicted change in Energy=-7.811502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752065 -1.706695 2.573037 2 9 0 -3.571184 -1.131514 1.737234 3 9 0 -7.009085 -1.120310 -1.436523 4 8 0 -0.871562 0.278614 -1.260672 5 7 0 -2.127418 2.043897 0.715919 6 7 0 1.548916 -1.019392 0.236560 7 7 0 -1.818613 2.737980 -0.401714 8 7 0 -3.476764 3.768634 0.725372 9 7 0 8.651722 0.949238 -1.669800 10 6 0 -1.560524 -0.213170 -0.138154 11 6 0 -0.887773 -1.563724 0.266477 12 6 0 -1.437015 0.805702 1.019708 13 6 0 -3.037435 -0.461835 -0.474977 14 6 0 -0.806943 -2.523482 -0.923807 15 6 0 0.477510 -1.382052 0.875296 16 6 0 -3.969489 -0.904575 0.465147 17 6 0 -3.517193 -0.255365 -1.770825 18 6 0 2.651749 -0.968735 1.060506 19 6 0 -5.304568 -1.133031 0.174331 20 6 0 -4.848592 -0.470898 -2.114183 21 6 0 -3.116743 2.670146 1.371823 22 6 0 2.404908 -1.310148 2.368043 23 6 0 -5.721392 -0.906667 -1.129169 24 6 0 3.947312 -0.565606 0.494460 25 6 0 -2.658106 3.760203 -0.352559 26 6 0 5.126266 -0.590194 1.255920 27 6 0 4.016444 -0.143104 -0.841841 28 6 0 6.336357 -0.201550 0.705553 29 6 0 5.221472 0.247223 -1.404107 30 6 0 6.391201 0.221041 -0.631439 31 6 0 7.637086 0.622274 -1.203810 32 1 0 -1.528967 -2.007280 1.034113 33 1 0 -0.378830 1.030078 1.176237 34 1 0 -1.859770 0.412023 1.943811 35 1 0 -0.153443 -2.115987 -1.696549 36 1 0 -1.798510 -2.690184 -1.352279 37 1 0 -0.406129 -3.487497 -0.599882 38 1 0 -1.069191 1.233686 -1.323843 39 1 0 -2.812460 0.077100 -2.524534 40 1 0 -5.990479 -1.475050 0.940094 41 1 0 -5.207327 -0.307187 -3.124090 42 1 0 -3.530817 2.300659 2.299658 43 1 0 3.088132 -1.346132 3.204562 44 1 0 -2.670702 4.521306 -1.120786 45 1 0 5.106020 -0.921088 2.288884 46 1 0 3.107143 -0.124555 -1.431829 47 1 0 7.241208 -0.225522 1.303300 48 1 0 5.263111 0.573537 -2.437895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440708 0.000000 3 F 8.755334 4.678892 0.000000 4 O 4.612476 4.273623 6.297388 0.000000 5 N 5.080084 3.634663 6.202893 2.932629 0.000000 6 N 2.562515 5.336667 8.720595 3.128136 4.809257 7 N 5.934026 4.756006 6.549674 2.771858 1.351376 8 N 7.160732 5.004421 6.407251 4.786615 2.189872 9 N 9.352017 12.858338 15.798681 9.555630 11.094134 10 C 3.863838 2.898826 5.674107 1.405904 2.478943 11 C 2.833678 3.090408 6.369245 2.393043 3.841047 12 C 3.676553 2.970240 6.386749 2.407840 1.449852 13 C 5.019998 2.372180 4.139102 2.420039 2.919770 14 C 3.914789 4.081635 6.379524 2.823011 5.029245 15 C 1.750171 4.147002 7.839778 3.023270 4.306759 16 C 5.232559 1.352166 3.591940 3.738387 3.485628 17 C 6.261155 3.616218 3.612921 2.746771 3.660871 18 C 2.537939 6.261737 9.979471 4.399712 5.659959 19 C 6.539549 2.333943 2.345291 4.868626 4.525535 20 C 7.407063 4.111155 2.355566 4.136063 4.662452 21 C 5.963835 3.846122 6.115938 4.205983 1.342073 22 C 1.712063 6.011947 10.155493 5.140719 5.875467 23 C 7.500135 3.590296 1.340993 4.994300 5.002682 24 C 3.978965 7.641500 11.139076 5.197571 6.615202 25 C 7.076395 5.397207 6.627624 4.017197 2.090211 26 C 4.702659 8.727561 12.441745 6.562164 7.736018 27 C 4.976181 8.074694 11.084713 4.924010 6.704971 28 C 6.077604 10.004427 13.547451 7.486701 8.756576 29 C 6.293732 9.438206 12.306816 6.094803 7.856764 30 C 6.766438 10.329043 13.491295 7.290197 8.815047 31 C 8.190982 11.719677 14.751308 8.515776 10.052458 32 H 2.767986 2.330664 6.076385 3.305076 4.107484 33 H 3.274125 3.895936 7.443854 2.597308 2.072989 34 H 3.421487 2.313896 6.347452 3.356049 2.059701 35 H 4.383701 4.943785 6.932446 2.537675 5.198194 36 H 4.783387 3.888049 5.442582 3.111492 5.176596 37 H 3.818388 4.585885 7.064175 3.851864 5.940580 38 H 5.210421 4.606988 6.390331 0.977349 2.436579 39 H 6.470935 4.494338 4.497690 2.324874 3.852026 40 H 6.941331 2.570300 2.609925 5.841405 5.230342 41 H 8.362430 5.195090 2.599112 4.755454 5.455190 42 H 5.871687 3.478184 6.144951 4.882238 2.131592 43 H 2.446637 6.822433 11.115055 6.185247 6.699821 44 H 8.009223 6.397930 7.123839 4.610522 3.131485 45 H 4.433378 8.697267 12.676518 7.054794 7.974207 46 H 4.908005 7.460361 10.165118 4.002741 6.059343 47 H 6.776067 10.858957 14.538849 8.523212 9.657455 48 H 7.117474 9.918854 12.428945 6.253563 8.168747 6 7 8 9 10 6 N 0.000000 7 N 5.085813 0.000000 8 N 6.958562 2.254336 0.000000 9 N 7.613118 10.697456 12.680142 0.000000 10 C 3.234041 2.974115 4.502490 10.391684 0.000000 11 C 2.496928 4.451696 5.945376 10.053165 1.562151 12 C 3.586095 2.428942 3.609179 10.442063 1.547255 13 C 4.674588 3.424867 4.419357 11.834489 1.535106 14 C 3.026353 5.383219 7.031249 10.103596 2.553953 15 C 1.299006 4.886471 6.495254 8.873003 2.558700 16 C 5.524331 4.318093 4.706313 12.934048 2.577815 17 C 5.502617 3.704019 4.735526 12.228809 2.548715 18 C 1.377568 5.988486 7.753300 6.865338 4.444200 19 C 6.854709 5.241034 5.260308 14.230767 3.868031 20 C 6.837759 4.733943 5.283807 13.582074 3.844802 21 C 6.055566 2.198903 1.324459 12.276391 3.607680 22 C 2.315272 6.472792 7.942699 7.773782 4.817576 23 C 7.398332 5.389279 5.507824 14.502520 4.333114 24 C 2.454534 6.705423 8.599759 5.395392 5.555238 25 C 6.394578 1.323671 1.353590 11.728123 4.127754 26 C 3.744427 7.877553 9.658829 4.833066 6.840961 27 C 2.831876 6.522442 8.596861 4.833687 5.621624 28 C 4.879386 8.739017 10.585844 3.511059 7.941833 29 C 4.217080 7.534684 9.622594 3.511415 6.914482 30 C 5.073442 8.590041 10.573697 2.591992 7.978834 31 C 6.468041 9.722645 11.710636 1.163417 9.296753 32 H 3.329471 4.966185 6.103312 10.940685 2.143370 33 H 2.966399 2.734929 4.159346 9.468756 2.160946 34 H 4.072198 3.303523 3.919962 11.128264 2.194309 35 H 2.799547 5.292484 7.179062 9.323479 2.833582 36 H 4.064630 5.510803 6.989242 11.070391 2.768815 37 H 3.257818 6.386779 7.989777 10.142683 3.502433 38 H 3.790211 1.916992 4.052364 9.731226 1.934078 39 H 5.277077 3.546037 4.962923 11.529036 2.710426 40 H 7.585846 6.079024 5.819028 15.069266 4.730694 41 H 7.579448 5.307330 5.867327 13.991669 4.714215 42 H 6.409587 3.228049 2.153195 12.883990 4.017999 43 H 3.359312 7.332213 8.683609 7.744784 5.836724 44 H 7.095555 2.103181 2.150476 11.885217 4.961182 45 H 4.107881 8.281222 9.904657 5.633942 7.129829 46 H 2.452005 5.789501 7.947217 5.652612 4.844437 47 H 5.845541 9.683480 11.452607 3.494129 8.918992 48 H 4.846171 7.679952 9.828546 3.494826 7.243598 11 12 13 14 15 11 C 0.000000 12 C 2.546213 0.000000 13 C 2.526848 2.530233 0.000000 14 C 1.531159 3.906112 3.070331 0.000000 15 C 1.505876 2.910761 3.876194 2.487861 0.000000 16 C 3.157676 3.105803 1.395915 3.814676 4.491326 17 C 3.574388 3.638692 1.397147 3.634177 4.922299 18 C 3.675964 4.457386 5.914514 4.279870 2.220912 19 C 4.438701 4.408097 2.451937 4.834035 5.829734 20 C 4.748673 4.805189 2.442819 4.686685 6.175317 21 C 4.910778 2.534092 3.636793 6.130160 5.439255 22 C 3.914413 4.588595 6.198508 4.756517 2.438920 23 C 5.073798 5.089771 2.798119 5.177651 6.532248 24 C 4.942293 5.580981 7.052466 5.333639 3.584850 25 C 5.644597 3.478974 4.240811 6.575548 6.146747 26 C 6.172149 6.714237 8.346167 6.609976 4.731052 27 C 5.224737 5.840018 7.070601 5.379404 4.124028 28 C 7.364534 7.844652 9.451423 7.685891 5.979004 29 C 6.587356 7.107899 8.341199 6.652013 5.509573 30 C 7.548185 8.021788 9.454628 7.709161 6.309667 31 C 8.922643 9.344356 10.754158 9.015310 7.720074 32 H 1.094138 2.814521 2.634622 2.149706 2.107625 33 H 2.795441 1.092978 3.467058 4.149850 2.577257 34 H 2.767996 1.089803 2.828615 4.236611 3.134216 35 H 2.167420 4.190690 3.542015 1.090983 2.747936 36 H 2.172263 4.240074 2.696319 1.092969 3.442901 37 H 2.164131 4.702909 4.011734 1.093117 2.718431 38 H 3.222969 2.410539 2.733011 3.787494 3.751077 39 H 3.766492 3.870964 2.131137 3.653417 4.950946 40 H 5.147740 5.093349 3.427754 5.607351 6.468982 41 H 5.633238 5.711816 3.427848 5.395979 7.033334 42 H 5.104210 2.873530 3.946314 6.409567 5.626531 43 H 4.948486 5.466345 7.200247 5.796654 3.498874 44 H 6.490833 4.461996 5.038179 7.289817 6.981777 45 H 6.358354 6.885050 8.611951 6.917527 4.861463 46 H 4.573271 5.246407 6.227774 4.618767 3.717405 47 H 8.303380 8.743878 10.434013 8.661026 6.875199 48 H 7.050879 7.543250 8.592096 6.980655 6.140321 16 17 18 19 20 16 C 0.000000 17 C 2.371839 0.000000 18 C 6.648261 6.825041 0.000000 19 C 1.385353 2.783638 8.007203 0.000000 20 C 2.759319 1.391752 8.159755 2.425619 0.000000 21 C 3.785217 4.312217 6.827435 4.548046 5.001769 22 C 6.664717 7.301649 1.373735 8.017467 8.567844 23 C 2.368758 2.386297 8.654943 1.387118 1.386336 24 C 7.924109 7.806830 1.470171 9.274791 9.175070 25 C 4.914115 4.344456 7.249426 5.587944 5.079740 26 C 9.135476 9.164206 2.510919 10.500801 10.529464 27 C 8.127926 7.591528 2.482535 9.428353 8.961873 28 C 10.332595 10.160108 3.780331 11.690210 11.538048 29 C 9.449578 8.760784 3.762492 10.732851 10.120577 30 C 10.479190 9.985060 4.273376 11.801432 11.358268 31 C 11.824943 11.203111 5.701931 13.132662 12.566462 32 H 2.737851 3.858747 4.307860 3.969723 4.826194 33 H 4.140213 4.492979 3.632225 5.472271 5.749657 34 H 2.893232 4.122012 4.800055 4.169519 5.116632 35 H 4.550017 3.844768 4.097151 5.567808 4.992510 36 H 3.347326 3.009551 5.346936 4.128888 3.848211 37 H 4.528058 4.636432 4.295540 5.489775 5.579288 38 H 4.022981 2.899962 4.937730 5.077824 4.220677 39 H 3.352699 1.084093 6.618449 3.867672 2.148143 40 H 2.153001 3.867022 8.657885 1.083440 3.411866 41 H 3.843402 2.165771 8.928246 3.401626 1.084161 42 H 3.719057 4.806483 7.102716 4.410605 5.375876 43 H 7.583494 8.341137 2.220323 8.925532 9.594095 44 H 5.800191 4.894454 7.951546 6.370722 5.536437 45 H 9.256952 9.554278 2.744927 10.625281 10.894217 46 H 7.367882 6.634294 2.670535 8.622857 7.992452 47 H 11.262475 11.189027 4.655582 12.629119 12.565932 48 H 9.790474 8.844535 4.629970 11.018709 10.170653 21 22 23 24 25 21 C 0.000000 22 C 6.879231 0.000000 23 C 5.082593 8.856074 0.000000 24 C 7.819253 2.538438 9.810012 0.000000 25 C 2.090949 7.664480 5.636180 7.941134 0.000000 26 C 8.865125 3.026705 11.111278 1.403695 9.061435 27 C 7.981042 3.776559 9.771952 1.403206 7.747569 28 C 9.902103 4.410120 12.216903 2.425827 9.885113 29 C 9.116039 4.958584 11.006967 2.426671 8.691060 30 C 10.020587 5.218425 12.175154 2.803400 9.720772 31 C 11.245999 6.623298 13.445899 4.231975 10.796398 32 H 4.951100 4.211975 4.844334 5.688522 6.038351 33 H 3.197537 3.827043 6.132605 4.661173 3.871163 34 H 2.646936 4.618801 5.108256 6.064534 4.137750 35 H 6.411171 4.869852 5.725944 4.901061 6.527577 36 H 6.155616 5.780486 4.315057 6.398339 6.583756 37 H 7.010821 4.631561 5.932356 5.356069 7.593532 38 H 3.677296 5.671903 5.124645 5.631072 3.138684 39 H 4.690210 7.285788 3.372940 7.431145 4.278615 40 H 5.062351 8.517556 2.162710 9.989263 6.339048 41 H 5.783449 9.440105 2.145542 9.847238 5.542884 42 H 1.081136 6.948053 5.180967 8.209545 3.150579 43 H 7.615109 1.080672 9.827618 2.948231 8.470361 44 H 3.136693 8.481722 6.226529 8.501988 1.081484 45 H 9.019522 2.730135 11.354125 2.165393 9.443165 46 H 7.376149 4.042004 8.868277 2.147324 7.035216 47 H 10.755312 5.069506 13.206433 3.408758 10.799273 48 H 9.440957 5.900393 11.160783 3.409938 8.789150 26 27 28 29 30 26 C 0.000000 27 C 2.414993 0.000000 28 C 1.385016 2.789236 0.000000 29 C 2.790354 1.385854 2.427969 0.000000 30 C 2.412526 2.411709 1.403260 1.402130 0.000000 31 C 3.718140 3.718316 2.452804 2.452749 1.428575 32 H 6.808044 6.143773 8.076629 7.523040 8.394554 33 H 5.739139 4.976689 6.843405 6.215659 7.053762 34 H 7.091004 6.526708 8.311814 7.834520 8.645630 35 H 6.238626 4.691562 7.180019 5.878775 7.030543 36 H 7.691891 6.368819 8.752373 7.609940 8.721594 37 H 6.515041 5.550014 7.613326 6.801823 7.743251 38 H 6.954524 5.290705 7.811562 6.368044 7.560577 39 H 8.818191 7.036610 9.706285 8.113468 9.397442 40 H 11.156377 10.251238 12.394664 11.583149 12.595731 41 H 11.227098 9.503343 12.162811 10.584212 11.875108 42 H 9.186485 8.532417 10.303560 9.723016 10.552847 43 H 2.919356 4.322316 4.255124 5.322570 5.299170 44 H 9.621272 8.157969 10.332860 8.979670 10.042402 45 H 1.084857 3.404977 2.130352 3.875108 3.388869 46 H 3.393769 1.084093 3.873261 2.146945 3.397807 47 H 2.146674 3.873954 1.084726 3.410700 2.159894 48 H 3.875211 2.148288 3.410848 1.084865 2.158732 31 32 33 34 35 31 C 0.000000 32 H 9.794866 0.000000 33 H 8.371729 3.250931 0.000000 34 H 10.007098 2.605764 1.778861 0.000000 35 H 8.272437 3.059478 4.266313 4.749170 0.000000 36 H 10.001245 2.496774 4.716909 4.526771 1.776082 37 H 9.052528 2.474217 4.854258 4.877469 1.774138 38 H 8.728545 4.034255 2.601626 3.460883 3.492537 39 H 10.546779 4.319255 4.530610 4.581037 3.544794 40 H 13.953696 4.494129 6.149962 4.650941 6.436899 41 H 13.020381 5.806144 6.602687 6.116128 5.554401 42 H 11.824269 4.916029 3.579312 2.546757 6.847123 43 H 6.633352 5.144469 4.666937 5.400216 5.926329 44 H 11.020883 6.969188 4.766305 5.189949 7.121921 45 H 4.581176 6.839394 5.926939 7.100598 6.706222 46 H 4.596752 5.578445 4.504131 6.029353 3.829792 47 H 2.676019 8.953385 7.723837 9.145738 8.200843 48 H 2.676023 8.052812 6.715794 8.364262 6.092799 36 37 38 39 40 36 H 0.000000 37 H 1.772155 0.000000 38 H 3.991174 4.822171 0.000000 39 H 3.171772 4.711801 2.412123 0.000000 40 H 4.929922 6.132409 6.056545 4.951021 0.000000 41 H 4.520844 6.287885 4.768579 2.498505 4.300561 42 H 6.422309 7.188446 4.508636 5.360324 4.706838 43 H 6.815464 5.591878 6.666727 8.346563 9.357650 44 H 7.267730 8.339098 3.662583 4.662785 7.157124 45 H 8.003768 6.731657 7.471819 9.320284 11.191890 46 H 5.536625 4.934024 4.392977 6.022987 9.498241 47 H 9.738745 8.529030 8.837075 10.761976 13.295517 48 H 7.854739 7.211835 6.463355 8.091280 11.926894 41 42 43 44 45 41 H 0.000000 42 H 6.247286 0.000000 43 H 10.485508 7.611072 0.000000 44 H 5.810510 4.167793 9.289759 0.000000 45 H 11.663716 9.218174 2.256325 10.085777 0.000000 46 H 8.486902 7.991757 4.794657 7.420530 4.298101 47 H 13.212663 11.109043 4.703043 11.254089 2.452390 48 H 10.529796 10.137087 6.344524 8.959077 4.959941 46 47 48 46 H 0.000000 47 H 4.957985 0.000000 48 H 2.479455 4.306727 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738229 0.0624146 0.0594958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5394504938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000026 -0.000127 -0.000001 Rot= 1.000000 -0.000058 -0.000006 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2339 1768. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941468 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029116 0.000007362 -0.000074755 2 9 -0.000003070 0.000008179 -0.000013947 3 9 -0.000032089 -0.000002516 -0.000003000 4 8 0.000024223 0.000001115 -0.000024361 5 7 -0.000009253 0.000027238 0.000087769 6 7 0.000032194 0.000004635 0.000015503 7 7 0.000001670 0.000022680 -0.000016432 8 7 0.000048080 -0.000023690 -0.000028468 9 7 -0.000037148 -0.000008455 0.000016932 10 6 -0.000009842 -0.000055730 0.000055226 11 6 -0.000004038 0.000028707 -0.000018000 12 6 -0.000010555 -0.000010959 -0.000037930 13 6 -0.000009948 0.000018603 -0.000083391 14 6 -0.000003167 -0.000009166 -0.000013053 15 6 -0.000000709 -0.000014122 0.000074305 16 6 -0.000003445 -0.000019439 0.000067150 17 6 0.000027913 0.000010635 0.000033742 18 6 -0.000039241 0.000005826 -0.000022979 19 6 -0.000012140 0.000003057 -0.000012012 20 6 -0.000048894 -0.000011610 0.000008159 21 6 -0.000002800 -0.000053516 -0.000010225 22 6 0.000029090 -0.000010602 0.000023305 23 6 0.000065290 0.000016731 -0.000009281 24 6 0.000015502 -0.000003647 -0.000004705 25 6 -0.000033056 0.000032646 0.000003281 26 6 0.000015854 0.000014828 -0.000022635 27 6 -0.000008205 -0.000004562 -0.000003382 28 6 -0.000042871 -0.000011362 0.000000286 29 6 0.000011712 -0.000004255 0.000026794 30 6 -0.000001896 0.000003527 -0.000007138 31 6 0.000048970 0.000017139 -0.000030144 32 1 0.000015833 -0.000015761 0.000006058 33 1 0.000001380 -0.000000279 -0.000002883 34 1 -0.000005156 -0.000005119 0.000013089 35 1 -0.000004338 0.000004211 0.000003273 36 1 -0.000004042 0.000002810 -0.000005738 37 1 -0.000001771 -0.000001731 -0.000006944 38 1 0.000000421 0.000023037 -0.000004494 39 1 0.000003284 0.000001268 0.000002380 40 1 0.000003984 -0.000003036 0.000002230 41 1 0.000002048 0.000005144 0.000002703 42 1 -0.000001576 0.000009862 0.000016832 43 1 0.000006064 -0.000007148 -0.000007158 44 1 -0.000000163 0.000005638 0.000003729 45 1 0.000000382 -0.000004940 0.000010497 46 1 0.000000665 0.000003137 -0.000003689 47 1 0.000006419 -0.000001314 0.000001364 48 1 -0.000002448 0.000004942 -0.000007858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087769 RMS 0.000023716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061169 RMS 0.000011479 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= -8.42D-08 DEPred=-7.81D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00284 0.00349 0.00417 0.00737 Eigenvalues --- 0.00777 0.00979 0.01280 0.01498 0.01632 Eigenvalues --- 0.01760 0.01791 0.01883 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02157 0.02168 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02277 Eigenvalues --- 0.02407 0.02502 0.02537 0.02910 0.03298 Eigenvalues --- 0.03844 0.04608 0.04840 0.05052 0.05349 Eigenvalues --- 0.05545 0.05603 0.05683 0.05815 0.05941 Eigenvalues --- 0.06644 0.07925 0.08452 0.09346 0.12820 Eigenvalues --- 0.14691 0.15933 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16057 0.16070 0.16129 0.16304 0.17121 Eigenvalues --- 0.17499 0.18874 0.19539 0.21985 0.22337 Eigenvalues --- 0.22651 0.23336 0.23580 0.23901 0.24223 Eigenvalues --- 0.24399 0.24610 0.24798 0.24989 0.25002 Eigenvalues --- 0.25078 0.25236 0.25539 0.25808 0.26232 Eigenvalues --- 0.26886 0.27859 0.28880 0.29330 0.30895 Eigenvalues --- 0.31642 0.32075 0.33370 0.34267 0.34440 Eigenvalues --- 0.34473 0.34510 0.34566 0.34801 0.35227 Eigenvalues --- 0.35391 0.35400 0.35469 0.35487 0.35527 Eigenvalues --- 0.35602 0.35608 0.35865 0.35947 0.36077 Eigenvalues --- 0.37110 0.40235 0.41293 0.41585 0.42320 Eigenvalues --- 0.42859 0.43430 0.45103 0.45788 0.46269 Eigenvalues --- 0.46635 0.46928 0.47459 0.47486 0.47542 Eigenvalues --- 0.48096 0.48354 0.49410 0.50582 0.52268 Eigenvalues --- 0.53039 0.55264 0.56383 0.59444 0.61495 Eigenvalues --- 0.64739 0.71547 1.27975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.06965440D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48523 -1.53082 0.31153 -0.26595 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00265069 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30734 -0.00006 0.00019 -0.00016 0.00003 3.30737 R2 3.23533 0.00002 -0.00010 0.00003 -0.00007 3.23526 R3 2.55522 -0.00002 0.00004 -0.00004 0.00000 2.55523 R4 2.53411 0.00003 -0.00000 0.00005 0.00005 2.53416 R5 2.65677 0.00005 -0.00010 0.00008 -0.00002 2.65675 R6 1.84692 0.00002 -0.00002 0.00002 -0.00000 1.84692 R7 2.55373 0.00005 -0.00006 0.00006 -0.00000 2.55373 R8 2.73982 0.00002 0.00002 0.00001 0.00003 2.73986 R9 2.53615 -0.00003 0.00000 -0.00004 -0.00004 2.53611 R10 2.45477 0.00001 -0.00005 0.00003 -0.00002 2.45474 R11 2.60323 -0.00003 0.00009 -0.00005 0.00004 2.60327 R12 2.50138 0.00000 -0.00003 0.00001 -0.00001 2.50136 R13 2.50286 0.00001 0.00001 0.00002 0.00003 2.50289 R14 2.55792 -0.00003 0.00006 -0.00004 0.00001 2.55793 R15 2.19854 -0.00004 0.00001 -0.00002 -0.00000 2.19854 R16 2.95204 -0.00000 -0.00004 -0.00003 -0.00007 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00002 -0.00003 2.92386 R18 2.90093 0.00000 -0.00002 0.00000 -0.00002 2.90091 R19 2.89347 0.00001 -0.00003 0.00002 -0.00001 2.89346 R20 2.84569 0.00001 -0.00004 0.00002 -0.00002 2.84568 R21 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05943 0.00001 -0.00000 0.00002 0.00001 2.05944 R24 2.63790 0.00003 -0.00009 0.00006 -0.00003 2.63786 R25 2.64022 -0.00003 0.00006 -0.00005 0.00001 2.64023 R26 2.06166 -0.00001 0.00001 -0.00001 0.00001 2.06167 R27 2.06541 0.00000 0.00001 0.00000 0.00002 2.06543 R28 2.06569 0.00000 0.00001 -0.00000 0.00001 2.06570 R29 2.61794 -0.00000 0.00005 -0.00000 0.00005 2.61799 R30 2.63003 0.00002 -0.00005 0.00004 -0.00001 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59598 0.00001 -0.00002 0.00002 0.00001 2.59599 R33 2.77822 0.00001 -0.00004 0.00002 -0.00002 2.77820 R34 2.62127 -0.00000 -0.00006 0.00000 -0.00006 2.62122 R35 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04740 R36 2.61979 -0.00002 0.00006 -0.00004 0.00002 2.61981 R37 2.04877 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 R38 2.04305 0.00001 -0.00000 0.00001 0.00000 2.04305 R39 2.04217 -0.00000 -0.00001 -0.00000 -0.00002 2.04216 R40 2.65260 -0.00001 0.00002 -0.00000 0.00002 2.65262 R41 2.65167 -0.00000 -0.00002 -0.00001 -0.00003 2.65164 R42 2.04371 0.00001 -0.00001 0.00001 0.00000 2.04371 R43 2.61730 -0.00002 0.00003 -0.00003 0.00001 2.61731 R44 2.05008 0.00001 -0.00001 0.00001 0.00001 2.05009 R45 2.61888 0.00000 0.00001 0.00001 0.00002 2.61890 R46 2.04864 0.00000 0.00001 0.00000 0.00001 2.04865 R47 2.65178 0.00000 -0.00004 0.00000 -0.00003 2.65175 R48 2.04984 0.00001 -0.00002 0.00001 -0.00001 2.04983 R49 2.64964 -0.00001 0.00000 -0.00001 -0.00001 2.64963 R50 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R51 2.69962 0.00002 0.00000 0.00002 0.00002 2.69964 A1 1.56313 0.00001 -0.00005 0.00004 -0.00001 1.56312 A2 1.86956 0.00001 0.00011 -0.00000 0.00011 1.86967 A3 2.09799 0.00000 -0.00003 -0.00002 -0.00005 2.09793 A4 1.91025 -0.00001 0.00000 -0.00000 -0.00000 1.91025 A5 2.27461 0.00001 0.00004 0.00002 0.00005 2.27467 A6 1.95677 0.00001 0.00004 -0.00001 0.00002 1.95679 A7 1.79364 0.00001 -0.00000 0.00001 0.00001 1.79366 A8 1.79171 0.00004 -0.00007 0.00006 -0.00001 1.79170 A9 1.87359 -0.00001 0.00006 -0.00002 0.00004 1.87363 A10 1.90502 0.00000 0.00014 -0.00007 0.00006 1.90508 A11 1.93152 0.00001 -0.00002 -0.00003 -0.00004 1.93147 A12 1.91888 0.00002 -0.00010 0.00010 -0.00000 1.91888 A13 1.90829 0.00001 -0.00005 0.00007 0.00002 1.90831 A14 1.92587 -0.00002 -0.00003 -0.00005 -0.00008 1.92580 A15 1.94259 -0.00002 0.00003 -0.00004 -0.00001 1.94258 A16 1.97237 0.00000 0.00002 0.00004 0.00007 1.97244 A17 1.85442 0.00001 -0.00005 0.00008 0.00004 1.85445 A18 1.91989 0.00002 -0.00004 0.00005 0.00002 1.91991 A19 1.89888 -0.00000 -0.00001 -0.00005 -0.00007 1.89881 A20 1.87190 -0.00002 0.00005 -0.00009 -0.00005 1.87185 A21 1.94718 0.00002 0.00002 -0.00002 0.00000 1.94718 A22 1.89201 -0.00000 -0.00005 -0.00001 -0.00006 1.89195 A23 1.87701 -0.00001 0.00005 -0.00001 0.00005 1.87706 A24 1.89614 -0.00000 0.00007 0.00000 0.00007 1.89621 A25 1.94519 -0.00001 -0.00006 0.00002 -0.00004 1.94515 A26 1.90529 0.00000 -0.00003 0.00001 -0.00002 1.90527 A27 2.14837 -0.00003 0.00010 -0.00008 0.00002 2.14839 A28 2.10590 0.00002 -0.00005 0.00004 -0.00002 2.10589 A29 2.02890 0.00001 -0.00005 0.00005 -0.00000 2.02889 A30 1.92635 -0.00001 0.00005 -0.00001 0.00003 1.92639 A31 1.93100 -0.00000 0.00003 -0.00002 0.00001 1.93101 A32 1.91961 0.00001 0.00000 0.00002 0.00002 1.91964 A33 1.89940 0.00000 -0.00002 -0.00001 -0.00003 1.89938 A34 1.89616 0.00000 -0.00005 0.00002 -0.00003 1.89613 A35 1.89053 -0.00000 -0.00002 0.00000 -0.00001 1.89052 A36 1.98164 -0.00000 -0.00002 0.00002 -0.00001 1.98163 A37 2.10835 -0.00001 -0.00010 -0.00002 -0.00013 2.10822 A38 2.19281 0.00001 0.00013 0.00000 0.00013 2.19294 A39 2.08305 0.00001 -0.00001 0.00002 0.00001 2.08306 A40 2.04170 0.00001 -0.00005 0.00003 -0.00002 2.04168 A41 2.15843 -0.00002 0.00006 -0.00005 0.00001 2.15845 A42 2.13463 -0.00001 0.00001 -0.00001 -0.00001 2.13462 A43 2.05662 -0.00000 0.00002 0.00000 0.00002 2.05664 A44 2.09191 0.00001 -0.00003 0.00001 -0.00002 2.09189 A45 2.00017 0.00000 -0.00008 0.00002 -0.00006 2.00011 A46 2.07748 -0.00000 -0.00003 -0.00000 -0.00004 2.07744 A47 2.20553 -0.00000 0.00011 -0.00002 0.00010 2.20562 A48 2.04873 -0.00000 -0.00002 -0.00000 -0.00002 2.04872 A49 2.11040 -0.00000 -0.00004 -0.00002 -0.00006 2.11035 A50 2.12405 0.00000 0.00006 0.00002 0.00007 2.12412 A51 2.06651 -0.00000 0.00003 -0.00002 0.00000 2.06651 A52 2.12112 -0.00000 -0.00001 -0.00001 -0.00002 2.12111 A53 2.09555 0.00000 -0.00002 0.00003 0.00001 2.09556 A54 1.92714 -0.00002 0.00003 -0.00003 0.00001 1.92715 A55 2.14395 0.00002 -0.00008 0.00007 -0.00001 2.14394 A56 2.21207 -0.00000 0.00005 -0.00005 0.00000 2.21207 A57 1.92303 -0.00002 0.00012 -0.00006 0.00006 1.92309 A58 2.10593 0.00002 -0.00016 0.00005 -0.00011 2.10582 A59 2.25421 0.00000 0.00004 0.00001 0.00005 2.25427 A60 2.06910 -0.00001 0.00006 -0.00004 0.00002 2.06912 A61 2.08493 -0.00000 -0.00002 -0.00001 -0.00003 2.08490 A62 2.12916 0.00001 -0.00003 0.00004 0.00001 2.12917 A63 2.12525 0.00000 0.00010 -0.00000 0.00009 2.12534 A64 2.08592 0.00000 -0.00003 0.00001 -0.00002 2.08590 A65 2.07202 -0.00000 -0.00007 -0.00001 -0.00007 2.07195 A66 2.00199 -0.00003 0.00003 -0.00004 -0.00001 2.00199 A67 2.12292 0.00001 0.00002 0.00002 0.00004 2.12296 A68 2.15826 0.00001 -0.00006 0.00002 -0.00003 2.15823 A69 2.10987 0.00000 0.00002 0.00000 0.00002 2.10989 A70 2.10156 -0.00000 0.00011 -0.00000 0.00010 2.10166 A71 2.07174 -0.00000 -0.00012 -0.00000 -0.00012 2.07162 A72 2.11066 -0.00000 0.00007 -0.00001 0.00006 2.11071 A73 2.07385 0.00001 -0.00004 0.00003 -0.00001 2.07384 A74 2.09868 -0.00000 -0.00003 -0.00002 -0.00005 2.09863 A75 2.09123 0.00001 0.00002 0.00002 0.00003 2.09127 A76 2.09861 -0.00000 -0.00003 -0.00001 -0.00004 2.09857 A77 2.09334 -0.00001 0.00001 -0.00001 0.00001 2.09335 A78 2.09043 0.00001 -0.00002 0.00002 0.00000 2.09043 A79 2.09984 -0.00001 0.00002 -0.00003 -0.00001 2.09983 A80 2.09292 -0.00000 0.00000 0.00000 0.00001 2.09293 A81 2.09216 -0.00001 -0.00001 -0.00003 -0.00004 2.09212 A82 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A83 2.09616 0.00000 0.00001 -0.00000 0.00001 2.09618 A84 3.14152 -0.00000 -0.00007 0.00000 -0.00007 3.14145 A85 3.14134 -0.00000 0.00042 -0.00050 -0.00008 3.14126 D1 0.00678 -0.00000 -0.00011 0.00012 0.00001 0.00680 D2 3.11974 -0.00000 -0.00001 0.00003 0.00002 3.11976 D3 -0.00426 0.00000 0.00017 -0.00008 0.00009 -0.00417 D4 3.13354 0.00000 0.00052 -0.00001 0.00051 3.13405 D5 -2.80455 -0.00000 0.00088 -0.00004 0.00084 -2.80371 D6 -0.72537 0.00001 0.00088 0.00002 0.00090 -0.72447 D7 1.39735 -0.00001 0.00092 -0.00010 0.00082 1.39817 D8 3.11519 -0.00001 0.00031 -0.00037 -0.00006 3.11513 D9 -0.00148 0.00000 -0.00012 0.00007 -0.00005 -0.00153 D10 -0.98050 -0.00000 -0.00034 -0.00001 -0.00034 -0.98084 D11 1.10667 0.00000 -0.00027 -0.00003 -0.00030 1.10637 D12 -3.11862 0.00000 -0.00031 -0.00002 -0.00033 -3.11894 D13 2.13027 -0.00001 0.00019 -0.00055 -0.00036 2.12991 D14 -2.06575 -0.00001 0.00026 -0.00057 -0.00031 -2.06606 D15 -0.00785 -0.00001 0.00022 -0.00057 -0.00034 -0.00819 D16 -0.00344 -0.00000 0.00002 0.00005 0.00008 -0.00336 D17 -3.13868 0.00000 -0.00008 0.00005 -0.00003 -3.13871 D18 -3.11678 0.00001 -0.00046 0.00055 0.00009 -3.11669 D19 0.03116 0.00001 -0.00056 0.00055 -0.00001 0.03115 D20 -0.00726 -0.00000 0.00002 -0.00013 -0.00011 -0.00737 D21 -3.11859 -0.00000 -0.00008 -0.00003 -0.00011 -3.11870 D22 0.00394 0.00000 0.00012 0.00006 0.00018 0.00412 D23 -3.13449 0.00000 -0.00019 0.00005 -0.00013 -3.13463 D24 0.00602 0.00000 0.00018 -0.00018 0.00000 0.00602 D25 -3.14010 -0.00000 0.00000 0.00001 0.00001 -3.14008 D26 0.00661 0.00000 0.00008 -0.00015 -0.00007 0.00654 D27 3.14154 -0.00000 0.00019 -0.00015 0.00004 3.14158 D28 -0.00802 -0.00000 -0.00017 0.00021 0.00004 -0.00798 D29 3.13820 -0.00000 0.00002 0.00002 0.00003 3.13823 D30 -0.92442 -0.00001 0.00021 0.00007 0.00028 -0.92414 D31 1.24614 0.00001 0.00020 0.00015 0.00034 1.24648 D32 -2.98894 -0.00000 0.00024 0.00011 0.00034 -2.98859 D33 -2.99467 -0.00001 0.00006 0.00012 0.00018 -2.99449 D34 -0.82411 0.00000 0.00005 0.00019 0.00024 -0.82386 D35 1.22400 -0.00000 0.00009 0.00016 0.00024 1.22424 D36 1.17171 0.00000 0.00019 0.00007 0.00026 1.17197 D37 -2.94091 0.00001 0.00018 0.00014 0.00032 -2.94059 D38 -0.89281 0.00001 0.00022 0.00011 0.00033 -0.89248 D39 1.15701 0.00000 -0.00061 0.00025 -0.00036 1.15665 D40 -0.92772 0.00000 -0.00060 0.00028 -0.00032 -0.92804 D41 -3.02766 0.00000 -0.00057 0.00025 -0.00032 -3.02799 D42 -3.07537 0.00000 -0.00051 0.00024 -0.00027 -3.07564 D43 1.12309 -0.00000 -0.00050 0.00026 -0.00024 1.12285 D44 -0.97685 -0.00000 -0.00047 0.00023 -0.00024 -0.97709 D45 -0.96913 0.00001 -0.00066 0.00036 -0.00030 -0.96943 D46 -3.05385 0.00000 -0.00065 0.00039 -0.00026 -3.05412 D47 1.12939 0.00000 -0.00062 0.00036 -0.00026 1.12912 D48 -3.09941 0.00001 -0.00065 0.00040 -0.00025 -3.09966 D49 0.04765 0.00000 -0.00059 0.00028 -0.00031 0.04734 D50 1.12355 0.00001 -0.00068 0.00039 -0.00028 1.12326 D51 -2.01257 0.00001 -0.00062 0.00027 -0.00035 -2.01292 D52 -0.98902 -0.00000 -0.00050 0.00025 -0.00025 -0.98927 D53 2.15804 -0.00000 -0.00045 0.00014 -0.00031 2.15774 D54 1.12716 -0.00000 -0.00035 0.00014 -0.00022 1.12695 D55 -0.97617 0.00000 -0.00038 0.00017 -0.00021 -0.97638 D56 -3.06407 -0.00000 -0.00038 0.00016 -0.00022 -3.06429 D57 -1.07271 -0.00001 -0.00037 0.00007 -0.00030 -1.07302 D58 3.10714 -0.00000 -0.00040 0.00010 -0.00030 3.10684 D59 1.01924 -0.00000 -0.00040 0.00010 -0.00030 1.01893 D60 -3.11846 0.00000 -0.00040 0.00018 -0.00022 -3.11867 D61 1.06139 0.00001 -0.00043 0.00022 -0.00021 1.06118 D62 -1.02651 0.00001 -0.00043 0.00021 -0.00022 -1.02673 D63 1.93151 0.00001 0.00053 0.00018 0.00071 1.93222 D64 -1.24238 0.00001 0.00064 0.00008 0.00072 -1.24167 D65 -2.16876 -0.00000 0.00055 0.00020 0.00075 -2.16801 D66 0.94053 -0.00000 0.00066 0.00010 0.00076 0.94129 D67 -0.10629 -0.00000 0.00054 0.00011 0.00066 -0.10563 D68 3.00300 -0.00000 0.00065 0.00001 0.00066 3.00366 D69 -0.00089 0.00000 -0.00000 -0.00003 -0.00004 -0.00093 D70 -3.14136 -0.00000 0.00003 -0.00007 -0.00004 -3.14140 D71 3.13545 0.00001 -0.00006 0.00008 0.00002 3.13548 D72 -0.00501 0.00000 -0.00002 0.00004 0.00002 -0.00500 D73 3.14080 0.00000 -0.00002 0.00007 0.00005 3.14085 D74 0.00751 0.00000 -0.00005 0.00010 0.00005 0.00756 D75 0.00432 -0.00000 0.00003 -0.00004 -0.00001 0.00431 D76 -3.12897 -0.00000 -0.00000 -0.00000 -0.00001 -3.12898 D77 -3.13834 -0.00000 0.00004 -0.00006 -0.00002 -3.13836 D78 0.00326 -0.00000 0.00005 -0.00006 -0.00001 0.00325 D79 0.00215 -0.00000 0.00001 -0.00002 -0.00001 0.00214 D80 -3.13944 0.00000 0.00002 -0.00002 -0.00000 -3.13944 D81 -0.00088 0.00000 -0.00002 0.00002 -0.00000 -0.00089 D82 -3.14098 0.00000 -0.00000 0.00001 0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00002 -0.00000 3.13224 D84 -0.00785 -0.00000 0.00003 -0.00003 0.00000 -0.00785 D85 0.00124 -0.00000 -0.00020 0.00003 -0.00017 0.00107 D86 -3.13615 -0.00000 -0.00059 -0.00005 -0.00064 -3.13678 D87 3.13940 -0.00000 0.00013 0.00004 0.00017 3.13957 D88 0.00201 -0.00000 -0.00025 -0.00004 -0.00030 0.00172 D89 -3.05706 -0.00001 -0.00469 -0.00020 -0.00489 -3.06194 D90 0.08492 -0.00001 -0.00469 -0.00018 -0.00487 0.08006 D91 0.08811 -0.00001 -0.00504 -0.00020 -0.00524 0.08286 D92 -3.05310 -0.00001 -0.00504 -0.00018 -0.00522 -3.05832 D93 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D94 0.00165 -0.00000 0.00001 -0.00000 0.00000 0.00165 D95 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00007 D96 -3.13994 -0.00000 -0.00001 -0.00000 -0.00001 -3.13996 D97 3.14092 -0.00000 0.00002 -0.00002 0.00001 3.14092 D98 -0.00226 0.00000 0.00000 0.00000 0.00001 -0.00225 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13786 0.00000 -0.00002 0.00002 -0.00000 3.13786 D101 -3.13726 0.00000 -0.00028 0.00001 -0.00027 -3.13753 D102 0.01065 -0.00000 -0.00064 0.00000 -0.00063 0.01001 D103 0.00395 -0.00000 -0.00028 -0.00001 -0.00029 0.00366 D104 -3.13133 -0.00000 -0.00063 -0.00002 -0.00065 -3.13198 D105 3.13812 -0.00000 0.00022 -0.00001 0.00021 3.13833 D106 -0.00161 -0.00000 0.00018 -0.00002 0.00016 -0.00144 D107 -0.00310 0.00000 0.00022 0.00001 0.00023 -0.00287 D108 3.14036 0.00000 0.00018 0.00000 0.00018 3.14054 D109 -0.00211 0.00000 0.00015 -0.00000 0.00015 -0.00196 D110 -3.14063 -0.00000 -0.00003 -0.00001 -0.00003 -3.14066 D111 3.13328 0.00000 0.00050 0.00001 0.00051 3.13379 D112 -0.00524 0.00000 0.00032 0.00000 0.00032 -0.00492 D113 0.00042 -0.00000 -0.00003 0.00000 -0.00003 0.00039 D114 -3.13998 -0.00000 -0.00008 -0.00001 -0.00009 -3.14007 D115 3.14011 -0.00000 0.00001 0.00001 0.00002 3.14013 D116 -0.00029 -0.00000 -0.00004 -0.00000 -0.00004 -0.00033 D117 -0.00065 0.00000 0.00004 0.00001 0.00005 -0.00060 D118 -3.14108 -0.00000 -0.00004 0.00001 -0.00003 -3.14111 D119 3.13788 0.00000 0.00022 0.00002 0.00024 3.13812 D120 -0.00255 0.00000 0.00014 0.00002 0.00015 -0.00240 D121 0.00149 -0.00000 -0.00010 -0.00001 -0.00011 0.00137 D122 -3.14127 0.00000 -0.00002 -0.00001 -0.00003 -3.14130 D123 -3.14129 -0.00000 -0.00005 -0.00000 -0.00005 -3.14134 D124 -0.00086 0.00000 0.00003 -0.00000 0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.017278 0.000006 NO RMS Displacement 0.002651 0.000004 NO Predicted change in Energy=-1.018287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751972 -1.709373 2.571863 2 9 0 -3.570692 -1.132547 1.737105 3 9 0 -7.009710 -1.119036 -1.435461 4 8 0 -0.871914 0.278570 -1.261091 5 7 0 -2.126630 2.043633 0.716215 6 7 0 1.548758 -1.019425 0.236145 7 7 0 -1.817323 2.738061 -0.401064 8 7 0 -3.475536 3.768716 0.725919 9 7 0 8.651475 0.950408 -1.669171 10 6 0 -1.560557 -0.213410 -0.138476 11 6 0 -0.887919 -1.564141 0.265601 12 6 0 -1.436629 0.805103 1.019637 13 6 0 -3.037604 -0.461718 -0.474908 14 6 0 -0.807284 -2.523456 -0.925045 15 6 0 0.477395 -1.382914 0.874459 16 6 0 -3.969390 -0.904838 0.465277 17 6 0 -3.517788 -0.254432 -1.770473 18 6 0 2.651575 -0.969385 1.060187 19 6 0 -5.304632 -1.132937 0.174804 20 6 0 -4.849337 -0.469563 -2.113476 21 6 0 -3.115933 2.669906 1.372088 22 6 0 2.404725 -1.312376 2.367313 23 6 0 -5.721859 -0.905768 -1.128396 24 6 0 3.947083 -0.565611 0.494502 25 6 0 -2.656560 3.760479 -0.351782 26 6 0 5.125135 -0.585195 1.257519 27 6 0 4.017136 -0.147535 -0.843125 28 6 0 6.335202 -0.196303 0.707263 29 6 0 5.222139 0.243058 -1.405282 30 6 0 6.390973 0.221666 -0.631126 31 6 0 7.636840 0.623170 -1.203375 32 1 0 -1.529105 -2.007981 1.033087 33 1 0 -0.378378 1.029145 1.176196 34 1 0 -1.859449 0.411274 1.943655 35 1 0 -0.153987 -2.115664 -1.697806 36 1 0 -1.798937 -2.690074 -1.353372 37 1 0 -0.406331 -3.487575 -0.601583 38 1 0 -1.068739 1.233852 -1.323577 39 1 0 -2.813290 0.078355 -2.524258 40 1 0 -5.990272 -1.475281 0.940659 41 1 0 -5.208390 -0.305219 -3.123163 42 1 0 -3.530375 2.300158 2.299657 43 1 0 3.087954 -1.349659 3.203760 44 1 0 -2.668766 4.521885 -1.119715 45 1 0 5.104266 -0.912003 2.291774 46 1 0 3.108546 -0.132667 -1.434318 47 1 0 7.239304 -0.216378 1.306280 48 1 0 5.264433 0.565839 -2.440145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440155 0.000000 3 F 8.755047 4.678911 0.000000 4 O 4.613075 4.273621 6.297321 0.000000 5 N 5.080830 3.635334 6.202955 2.932490 0.000000 6 N 2.562513 5.336145 8.720755 3.128284 4.808458 7 N 5.934580 4.756856 6.550424 2.771740 1.351374 8 N 7.161620 5.005390 6.407189 4.786249 2.189875 9 N 9.352163 12.857791 15.799048 9.555774 11.092914 10 C 3.864148 2.898838 5.674116 1.405894 2.478946 11 C 2.833581 3.090125 6.369306 2.393037 3.841027 12 C 3.677224 2.970433 6.386631 2.407875 1.449870 13 C 5.019995 2.372172 4.139125 2.419985 2.919834 14 C 3.914381 4.081433 6.379891 2.822845 5.029185 15 C 1.750186 4.146547 7.839777 3.023530 4.306647 16 C 5.232231 1.352168 3.591968 3.738337 3.486002 17 C 6.261277 3.616212 3.612934 2.746673 3.660606 18 C 2.537960 6.261106 9.979533 4.400079 5.659314 19 C 6.539161 2.333952 2.345301 4.868587 4.525861 20 C 7.407037 4.111138 2.355575 4.135959 4.662235 21 C 5.964749 3.846906 6.115547 4.205680 1.342053 22 C 1.712028 6.011249 10.155297 5.141282 5.875551 23 C 7.499879 3.590270 1.341019 4.994220 5.002722 24 C 3.978989 7.640839 11.139226 5.197834 6.614174 25 C 7.077081 5.398221 6.628269 4.016902 2.090216 26 C 4.702747 8.726225 12.441527 6.561561 7.732519 27 C 4.976221 8.074835 11.085396 4.925349 6.706609 28 C 6.077712 10.003193 13.547302 7.486150 8.753285 29 C 6.293811 9.438261 12.307491 6.095861 7.857940 30 C 6.766564 10.328465 13.491581 7.290378 8.813879 31 C 8.191129 11.719119 14.751630 8.515925 10.051263 32 H 2.767727 2.330259 6.076264 3.305067 4.107678 33 H 3.274913 3.895946 7.443789 2.597558 2.072958 34 H 3.422179 2.313957 6.347083 3.356074 2.059755 35 H 4.383596 4.943582 6.932750 2.537418 5.197938 36 H 4.782926 3.887937 5.443074 3.111388 5.176732 37 H 3.817647 4.585717 7.064697 3.851696 5.940562 38 H 5.210760 4.607319 6.390911 0.977348 2.436314 39 H 6.471284 4.494347 4.497685 2.324783 3.851555 40 H 6.940712 2.570246 2.610002 5.841343 5.230761 41 H 8.362469 5.195068 2.599113 4.755328 5.454830 42 H 5.872728 3.478729 6.143921 4.881922 2.131571 43 H 2.446528 6.821714 11.114782 6.185998 6.700313 44 H 8.009855 6.399023 7.124850 4.610249 3.131498 45 H 4.433589 8.695470 12.676102 7.053725 7.968941 46 H 4.908048 7.461227 10.166220 4.005394 6.063674 47 H 6.776150 10.857301 14.538443 8.522219 9.652800 48 H 7.117522 9.919343 12.429915 6.255193 8.171554 6 7 8 9 10 6 N 0.000000 7 N 5.084805 0.000000 8 N 6.957708 2.254331 0.000000 9 N 7.613085 10.695772 12.678474 0.000000 10 C 3.233859 2.974233 4.502405 10.391492 0.000000 11 C 2.496993 4.451649 5.945336 10.053175 1.562113 12 C 3.585429 2.428918 3.609212 10.441295 1.547240 13 C 4.674543 3.425365 4.419315 11.834481 1.535093 14 C 3.026781 5.383150 7.031122 10.103939 2.553904 15 C 1.298994 4.886218 6.495153 8.872994 2.558716 16 C 5.524092 4.318871 4.706796 12.933833 2.577803 17 C 5.502874 3.704305 4.734921 12.229181 2.548696 18 C 1.377590 5.987609 7.752601 6.865406 4.444137 19 C 6.854605 5.241906 5.260754 14.230724 3.868045 20 C 6.838032 4.734376 5.283228 13.582549 3.844777 21 C 6.054822 2.198886 1.324475 12.275089 3.607562 22 C 2.315248 6.472684 7.942868 7.774013 4.817693 23 C 7.398429 5.389982 5.507745 14.502777 4.333097 24 C 2.454518 6.704079 8.598559 5.395470 5.555071 25 C 6.393578 1.323664 1.353598 11.726195 4.127774 26 C 3.744627 7.873541 9.654568 4.833080 6.839993 27 C 2.831591 6.524032 8.598782 4.833728 5.622413 28 C 4.879501 8.735133 10.581697 3.511054 7.940944 29 C 4.216856 7.535749 9.624023 3.511456 6.915065 30 C 5.073413 8.588440 10.572187 2.592001 7.978649 31 C 6.468005 9.720991 11.709037 1.163415 9.296558 32 H 3.329504 4.966364 6.103538 10.940679 2.143370 33 H 2.965500 2.734723 4.159374 9.467870 2.160984 34 H 4.071654 3.303547 3.920081 11.127565 2.194273 35 H 2.800223 5.292152 7.178652 9.324043 2.833464 36 H 4.065058 5.511069 6.989307 11.070860 2.768874 37 H 3.258208 6.386678 7.989746 10.142942 3.502408 38 H 3.789628 1.916782 4.051992 9.730484 1.934145 39 H 5.277538 3.545975 4.961953 11.529634 2.710428 40 H 7.585587 6.079965 5.819752 15.069039 4.730669 41 H 7.579848 5.307609 5.866444 13.992374 4.714177 42 H 6.409002 3.228033 2.153212 12.882969 4.017797 43 H 3.359303 7.332527 8.684288 7.745226 5.836974 44 H 7.094504 2.103198 2.150466 11.882980 4.961247 45 H 4.108380 8.275430 9.898183 5.633858 7.128395 46 H 2.451474 5.794211 7.952204 5.652633 4.846262 47 H 5.845715 9.678132 11.446641 3.494128 8.917673 48 H 4.845806 7.682947 9.832062 3.494903 7.244681 11 12 13 14 15 11 C 0.000000 12 C 2.546168 0.000000 13 C 2.526824 2.530143 0.000000 14 C 1.531152 3.906043 3.070458 0.000000 15 C 1.505866 2.910667 3.876160 2.487861 0.000000 16 C 3.157534 3.105816 1.395897 3.814687 4.491090 17 C 3.574514 3.638482 1.397152 3.634564 4.922462 18 C 3.676019 4.456890 5.914474 4.280186 2.220936 19 C 4.438642 4.408083 2.451954 4.834185 5.829567 20 C 4.748783 4.804971 2.442814 4.687114 6.175438 21 C 4.910755 2.534121 3.636564 6.130064 5.439208 22 C 3.914343 4.588676 6.198451 4.756400 2.438891 23 C 5.073821 5.089629 2.798115 5.177964 6.532216 24 C 4.942338 5.580232 7.052405 5.334068 3.584841 25 C 5.644540 3.478975 4.241145 6.575431 6.146530 26 C 6.172443 6.711652 8.345470 6.611660 4.731234 27 C 5.224520 5.841314 7.071326 5.378359 4.123835 28 C 7.364749 7.842305 9.450792 7.687339 5.979122 29 C 6.587156 7.108820 8.341802 6.651178 5.509410 30 C 7.548211 8.021021 9.454602 7.709539 6.309664 31 C 8.922653 9.343593 10.754135 9.015651 7.720066 32 H 1.094142 2.814636 2.634492 2.149655 2.107585 33 H 2.795344 1.092978 3.467031 4.149716 2.577095 34 H 2.768032 1.089811 2.828359 4.236641 3.134187 35 H 2.167441 4.190530 3.542070 1.090986 2.748111 36 H 2.172269 4.240130 2.696584 1.092978 3.442904 37 H 2.164147 4.702866 4.011914 1.093122 2.718321 38 H 3.222879 2.410357 2.733428 3.787420 3.750914 39 H 3.766717 3.870729 2.131157 3.653897 4.951282 40 H 5.147583 5.093335 3.427738 5.607396 6.468666 41 H 5.633390 5.711548 3.427835 5.396483 7.033531 42 H 5.104191 2.873571 3.945757 6.409460 5.626582 43 H 4.948368 5.466740 7.200243 5.796353 3.498823 44 H 6.490781 4.462001 5.038663 7.289708 6.981526 45 H 6.359004 6.881140 8.610885 6.920342 4.861941 46 H 4.572808 5.249755 6.229278 4.616163 3.717058 47 H 8.303687 8.740561 10.433009 8.663083 6.875368 48 H 7.050483 7.545302 8.593128 6.978898 6.140030 16 17 18 19 20 16 C 0.000000 17 C 2.371825 0.000000 18 C 6.647952 6.825309 0.000000 19 C 1.385379 2.783647 8.006990 0.000000 20 C 2.759300 1.391745 8.160002 2.425610 0.000000 21 C 3.785431 4.311488 6.826849 4.548132 5.001011 22 C 6.664321 7.301827 1.373738 8.017075 8.567918 23 C 2.368742 2.386301 8.654960 1.387088 1.386345 24 C 7.923792 7.807128 1.470161 9.274606 9.175390 25 C 4.914905 4.344411 7.248556 5.588838 5.079872 26 C 9.134561 9.163966 2.510984 10.500112 10.529343 27 C 8.128347 7.592528 2.482497 9.428815 8.962802 28 C 10.331757 10.159920 3.780386 11.689591 11.537987 29 C 9.449913 8.761688 3.762493 10.733263 10.121462 30 C 10.478943 9.985406 4.273434 11.801342 11.358685 31 C 11.824711 11.203460 5.702001 13.132593 12.566900 32 H 2.737577 3.858723 4.307842 3.969504 4.826130 33 H 4.140176 4.492919 3.631556 5.472236 5.749569 34 H 2.893026 4.121650 4.799591 4.169257 5.116211 35 H 4.549981 3.845077 4.097763 5.567905 4.992868 36 H 3.347450 3.010113 5.347251 4.129152 3.848814 37 H 4.528147 4.636884 4.295759 5.490032 5.579832 38 H 4.023403 2.900439 4.937339 5.078349 4.221195 39 H 3.352694 1.084092 6.618969 3.867680 2.148126 40 H 2.152988 3.867026 8.657468 1.083437 3.411883 41 H 3.843379 2.165752 8.928638 3.401612 1.084156 42 H 3.718828 4.805418 7.102303 4.410117 5.374640 43 H 7.583091 8.341364 2.220346 8.925080 9.594173 44 H 5.801133 4.894643 7.950601 6.371859 5.536877 45 H 9.255667 9.553746 2.745139 10.624290 10.893860 46 H 7.368982 6.635973 2.670482 8.623885 7.993913 47 H 11.261265 11.188516 4.655624 12.628169 12.565591 48 H 9.791214 8.845830 4.629932 11.019480 10.171878 21 22 23 24 25 21 C 0.000000 22 C 6.879441 0.000000 23 C 5.082196 8.855884 0.000000 24 C 7.818243 2.538493 9.810094 0.000000 25 C 2.090957 7.664460 5.636759 7.939733 0.000000 26 C 8.861377 3.026725 11.110924 1.403704 9.057014 27 C 7.982844 3.776723 9.772631 1.403190 7.749335 28 C 9.898540 4.410220 12.216616 2.425854 9.880763 29 C 9.117390 4.958797 11.007613 2.426704 8.692296 30 C 10.019381 5.218630 12.175348 2.803470 9.719006 31 C 11.244744 6.623532 13.446119 4.232055 10.794536 32 H 4.951320 4.211774 4.844179 5.688510 6.038555 33 H 3.197605 3.827159 6.132521 4.660211 3.871049 34 H 2.647047 4.618835 5.107867 6.063841 4.137825 35 H 6.410853 4.870059 5.726191 4.901802 6.527151 36 H 6.155648 5.780339 4.315516 6.398807 6.583946 37 H 7.010841 4.631184 5.932799 5.356444 7.593433 38 H 3.676936 5.671939 5.125193 5.630448 3.138376 39 H 4.689268 7.286239 3.372937 7.431705 4.278113 40 H 5.062660 8.516916 2.162725 9.988874 6.340128 41 H 5.782475 9.440297 2.145555 9.847741 5.542770 42 H 1.081138 6.948409 5.179972 8.208751 3.150590 43 H 7.615782 1.080664 9.827381 2.948374 8.470822 44 H 3.136697 8.481644 6.227429 8.500458 1.081485 45 H 9.013743 2.730114 11.353527 2.165466 9.436678 46 H 7.380682 4.042212 8.869460 2.147308 7.040235 47 H 10.750158 5.069532 13.205856 3.408763 10.793178 48 H 9.444086 5.900617 11.161762 3.409948 8.792560 26 27 28 29 30 26 C 0.000000 27 C 2.414936 0.000000 28 C 1.385020 2.789178 0.000000 29 C 2.790326 1.385863 2.427919 0.000000 30 C 2.412540 2.411713 1.403243 1.402123 0.000000 31 C 3.718173 3.718337 2.452821 2.452761 1.428586 32 H 6.808348 6.143469 8.076860 7.522773 8.394556 33 H 5.735971 4.978230 6.840598 6.216732 7.052840 34 H 7.088593 6.527837 8.309641 7.835341 8.644936 35 H 6.240626 4.690659 7.181775 5.878084 7.031175 36 H 7.693507 6.368011 8.753818 7.609301 8.722070 37 H 6.517452 5.548087 7.615367 6.800237 7.743557 38 H 6.952342 5.291992 7.809481 6.368947 7.559849 39 H 8.818204 7.037893 9.706341 8.114638 9.398029 40 H 11.155489 10.251488 12.393853 11.583363 12.595451 41 H 11.227221 9.504407 12.162999 10.585256 11.875735 42 H 9.183091 8.534236 10.300371 9.724440 10.551908 43 H 2.919309 4.322703 4.255273 5.323040 5.299561 44 H 9.616569 8.159734 10.328146 8.980885 10.040393 45 H 1.084861 3.404975 2.130284 3.875085 3.388829 46 H 3.393729 1.084096 3.873206 2.146925 3.397793 47 H 2.146652 3.873893 1.084723 3.410660 2.159882 48 H 3.875178 2.148284 3.410804 1.084859 2.158726 31 32 33 34 35 31 C 0.000000 32 H 9.794859 0.000000 33 H 8.370837 3.250967 0.000000 34 H 10.006409 2.605965 1.778856 0.000000 35 H 8.273009 3.059464 4.266153 4.749131 0.000000 36 H 10.001699 2.496647 4.716916 4.526854 1.776075 37 H 9.052788 2.474260 4.854074 4.877582 1.774126 38 H 8.727800 4.034264 2.601417 3.460731 3.492288 39 H 10.547358 4.319332 4.530580 4.580708 3.545226 40 H 13.953443 4.493810 6.149876 4.650676 6.436910 41 H 13.021038 5.806113 6.602577 6.115669 5.554848 42 H 11.823291 4.916233 3.579486 2.546883 6.846837 43 H 6.633796 5.144166 4.667460 5.400514 5.926406 44 H 11.018734 6.969400 4.766164 5.190024 7.121471 45 H 4.581130 6.840107 5.922158 7.096871 6.709305 46 H 4.596746 5.577876 4.508130 6.032209 3.826987 47 H 2.676050 8.953740 7.719931 9.142620 8.203205 48 H 2.676043 8.052332 6.718177 8.366080 6.091043 36 37 38 39 40 36 H 0.000000 37 H 1.772159 0.000000 38 H 3.991400 4.822026 0.000000 39 H 3.172395 4.712323 2.412523 0.000000 40 H 4.930071 6.132556 6.057034 4.951026 0.000000 41 H 4.521511 6.288524 4.769063 2.498464 4.300585 42 H 6.422221 7.188511 4.508268 5.359176 4.706581 43 H 6.815120 5.591184 6.667038 8.347100 9.356901 44 H 7.267982 8.338976 3.662350 4.662465 7.158459 45 H 8.006425 6.735856 7.468697 9.320014 11.190691 46 H 5.534463 4.929829 4.396515 6.025001 9.499033 47 H 9.740776 8.532080 8.834189 10.761716 13.294368 48 H 7.853231 7.208886 6.465449 8.092856 11.927464 41 42 43 44 45 41 H 0.000000 42 H 6.245854 0.000000 43 H 10.485711 7.611889 0.000000 44 H 5.810717 4.167798 9.290172 0.000000 45 H 11.663644 9.212766 2.255831 10.078959 0.000000 46 H 8.488427 7.996029 4.795129 7.425710 4.298142 47 H 13.212605 11.104312 4.703027 11.247508 2.452240 48 H 10.531157 10.140130 6.345066 8.962672 4.959912 46 47 48 46 H 0.000000 47 H 4.957927 0.000000 48 H 2.479405 4.306702 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738106 0.0624194 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5420620139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000027 -0.000176 0.000044 Rot= 1.000000 -0.000106 -0.000010 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2531 2097. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2313 1074. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941483 A.U. after 7 cycles NFock= 7 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 -0.000038196 0.000008617 -0.000080522 2 9 -0.000004210 0.000009525 -0.000012797 3 9 -0.000015084 -0.000000342 0.000003602 4 8 0.000043495 -0.000002627 -0.000022603 5 7 0.000007900 0.000016463 0.000086220 6 7 0.000036452 0.000007872 0.000014430 7 7 0.000006316 0.000020904 -0.000025206 8 7 0.000062865 -0.000031726 -0.000020600 9 7 -0.000033740 -0.000009822 0.000011585 10 6 -0.000016274 -0.000040599 0.000053019 11 6 -0.000003314 0.000012640 -0.000018877 12 6 -0.000009160 0.000002915 -0.000026948 13 6 -0.000012621 0.000018317 -0.000096865 14 6 -0.000001341 -0.000019239 -0.000025582 15 6 -0.000001993 -0.000018111 0.000089720 16 6 -0.000025752 -0.000025623 0.000070526 17 6 0.000024610 0.000009554 0.000031500 18 6 -0.000057093 -0.000003862 -0.000025885 19 6 0.000016881 0.000004687 0.000009907 20 6 -0.000049463 -0.000013983 0.000014720 21 6 -0.000028078 -0.000045376 -0.000011520 22 6 0.000042999 -0.000003785 0.000028257 23 6 0.000040840 0.000018443 -0.000037720 24 6 0.000028691 -0.000002618 0.000003227 25 6 -0.000046455 0.000036217 0.000011629 26 6 0.000023075 0.000014004 -0.000017566 27 6 -0.000007891 0.000005849 -0.000030221 28 6 -0.000045857 -0.000017075 0.000016449 29 6 0.000005210 -0.000007620 0.000032700 30 6 0.000001273 0.000005996 -0.000025020 31 6 0.000038633 0.000018600 -0.000015809 32 1 0.000019075 -0.000010451 0.000004075 33 1 0.000002419 -0.000003860 -0.000004334 34 1 -0.000006083 -0.000001480 0.000008594 35 1 -0.000003992 0.000006273 0.000005693 36 1 -0.000001048 0.000005152 -0.000003268 37 1 -0.000005231 0.000000979 -0.000005266 38 1 -0.000009688 0.000022403 -0.000005526 39 1 0.000006127 0.000001620 0.000005854 40 1 -0.000001351 -0.000003896 0.000000121 41 1 -0.000001107 0.000005088 0.000000540 42 1 -0.000000635 0.000011962 0.000016382 43 1 0.000009189 -0.000007232 -0.000008491 44 1 0.000002698 0.000003286 0.000002420 45 1 -0.000001438 -0.000004659 0.000008648 46 1 0.000003298 0.000002111 0.000000475 47 1 0.000008127 -0.000001257 0.000001678 48 1 -0.000003078 0.000005766 -0.000011344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096865 RMS 0.000025471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065033 RMS 0.000012226 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.45D-07 DEPred=-1.02D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00277 0.00349 0.00416 0.00737 Eigenvalues --- 0.00771 0.00979 0.01284 0.01499 0.01563 Eigenvalues --- 0.01765 0.01791 0.01934 0.02006 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02177 0.02185 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02407 0.02501 0.02530 0.02939 0.03406 Eigenvalues --- 0.03839 0.04715 0.04831 0.05005 0.05358 Eigenvalues --- 0.05596 0.05605 0.05681 0.05777 0.05945 Eigenvalues --- 0.06722 0.07847 0.08538 0.09359 0.12898 Eigenvalues --- 0.14741 0.15957 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16037 0.16078 0.16132 0.16531 0.17091 Eigenvalues --- 0.17553 0.18919 0.19264 0.21998 0.22314 Eigenvalues --- 0.22635 0.23258 0.23636 0.23906 0.24083 Eigenvalues --- 0.24285 0.24668 0.24848 0.25000 0.25011 Eigenvalues --- 0.25095 0.25312 0.25491 0.25819 0.26373 Eigenvalues --- 0.26728 0.27808 0.28674 0.29279 0.31333 Eigenvalues --- 0.31552 0.32168 0.33478 0.34186 0.34440 Eigenvalues --- 0.34479 0.34538 0.34637 0.34833 0.35146 Eigenvalues --- 0.35386 0.35400 0.35457 0.35487 0.35509 Eigenvalues --- 0.35553 0.35609 0.35864 0.35953 0.36228 Eigenvalues --- 0.37133 0.40157 0.41216 0.41584 0.42321 Eigenvalues --- 0.42854 0.43128 0.44882 0.45486 0.46287 Eigenvalues --- 0.46618 0.46733 0.47434 0.47502 0.47529 Eigenvalues --- 0.48096 0.48310 0.49257 0.51444 0.52442 Eigenvalues --- 0.52997 0.55260 0.56568 0.60801 0.62688 Eigenvalues --- 0.65126 0.68974 1.26857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.47010207D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99540 0.15146 -1.14685 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00456131 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30737 -0.00007 0.00014 -0.00018 -0.00004 3.30733 R2 3.23526 0.00003 -0.00013 0.00006 -0.00007 3.23519 R3 2.55523 -0.00002 0.00003 -0.00004 -0.00001 2.55522 R4 2.53416 0.00001 0.00006 0.00002 0.00008 2.53424 R5 2.65675 0.00005 -0.00008 0.00008 0.00000 2.65676 R6 1.84692 0.00002 -0.00001 0.00002 0.00001 1.84693 R7 2.55373 0.00005 -0.00004 0.00006 0.00002 2.55375 R8 2.73986 0.00001 0.00006 0.00000 0.00006 2.73991 R9 2.53611 -0.00002 -0.00004 -0.00002 -0.00006 2.53605 R10 2.45474 0.00001 -0.00006 0.00004 -0.00002 2.45472 R11 2.60327 -0.00003 0.00010 -0.00005 0.00004 2.60331 R12 2.50136 0.00001 -0.00003 0.00002 -0.00002 2.50135 R13 2.50289 -0.00000 0.00004 0.00000 0.00004 2.50294 R14 2.55793 -0.00004 0.00005 -0.00005 0.00000 2.55793 R15 2.19854 -0.00004 0.00000 -0.00001 -0.00001 2.19852 R16 2.95197 0.00001 -0.00011 0.00001 -0.00010 2.95187 R17 2.92386 0.00001 -0.00003 -0.00000 -0.00003 2.92383 R18 2.90091 0.00002 -0.00004 0.00003 -0.00001 2.90089 R19 2.89346 0.00002 -0.00003 0.00003 -0.00000 2.89345 R20 2.84568 0.00001 -0.00005 0.00004 -0.00001 2.84567 R21 2.06763 -0.00000 0.00001 -0.00000 0.00001 2.06764 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05944 0.00001 0.00002 0.00001 0.00002 2.05947 R24 2.63786 0.00004 -0.00009 0.00008 -0.00001 2.63785 R25 2.64023 -0.00003 0.00005 -0.00006 -0.00001 2.64022 R26 2.06167 -0.00001 0.00001 -0.00001 0.00000 2.06167 R27 2.06543 0.00000 0.00003 -0.00000 0.00002 2.06545 R28 2.06570 -0.00000 0.00002 -0.00001 0.00001 2.06572 R29 2.61799 -0.00002 0.00009 -0.00003 0.00006 2.61805 R30 2.63002 0.00003 -0.00004 0.00005 0.00000 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00000 0.00002 0.00002 2.59600 R33 2.77820 0.00002 -0.00004 0.00004 -0.00001 2.77820 R34 2.62122 0.00002 -0.00010 0.00003 -0.00007 2.62115 R35 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61981 -0.00003 0.00006 -0.00005 0.00000 2.61982 R37 2.04876 0.00000 -0.00001 -0.00000 -0.00001 2.04875 R38 2.04305 0.00001 0.00000 0.00001 0.00001 2.04306 R39 2.04216 0.00000 -0.00002 -0.00000 -0.00003 2.04213 R40 2.65262 -0.00000 0.00003 -0.00000 0.00003 2.65264 R41 2.65164 0.00001 -0.00005 0.00001 -0.00004 2.65161 R42 2.04371 0.00000 -0.00000 0.00001 0.00000 2.04371 R43 2.61731 -0.00003 0.00003 -0.00003 -0.00000 2.61731 R44 2.05009 0.00001 0.00000 0.00001 0.00001 2.05010 R45 2.61890 -0.00001 0.00003 -0.00000 0.00002 2.61892 R46 2.04865 -0.00000 0.00001 -0.00001 0.00000 2.04865 R47 2.65175 0.00002 -0.00006 0.00002 -0.00003 2.65171 R48 2.04983 0.00001 -0.00001 0.00001 -0.00000 2.04983 R49 2.64963 -0.00001 -0.00002 -0.00001 -0.00003 2.64960 R50 2.05009 0.00001 -0.00002 0.00002 -0.00001 2.05008 R51 2.69964 0.00001 0.00003 0.00000 0.00003 2.69967 A1 1.56312 0.00001 -0.00004 0.00005 0.00001 1.56313 A2 1.86967 0.00000 0.00020 -0.00008 0.00012 1.86979 A3 2.09793 0.00001 -0.00008 0.00002 -0.00006 2.09787 A4 1.91025 -0.00001 0.00000 0.00000 0.00001 1.91026 A5 2.27467 -0.00000 0.00008 -0.00003 0.00006 2.27472 A6 1.95679 0.00001 0.00005 -0.00001 0.00004 1.95683 A7 1.79366 0.00000 0.00001 0.00001 0.00002 1.79368 A8 1.79170 0.00005 -0.00006 0.00008 0.00002 1.79172 A9 1.87363 -0.00001 0.00007 -0.00006 0.00002 1.87364 A10 1.90508 0.00000 0.00016 -0.00010 0.00006 1.90514 A11 1.93147 0.00001 -0.00005 0.00000 -0.00005 1.93143 A12 1.91888 0.00001 -0.00006 0.00009 0.00003 1.91890 A13 1.90831 0.00001 -0.00002 0.00006 0.00005 1.90835 A14 1.92580 -0.00002 -0.00010 -0.00000 -0.00010 1.92569 A15 1.94258 -0.00002 -0.00000 -0.00002 -0.00003 1.94255 A16 1.97244 0.00000 0.00009 0.00002 0.00011 1.97255 A17 1.85445 0.00001 0.00002 0.00005 0.00007 1.85453 A18 1.91991 0.00002 0.00000 0.00005 0.00005 1.91996 A19 1.89881 -0.00000 -0.00008 -0.00002 -0.00011 1.89870 A20 1.87185 -0.00001 -0.00003 -0.00008 -0.00011 1.87174 A21 1.94718 0.00003 0.00003 0.00001 0.00004 1.94723 A22 1.89195 -0.00000 -0.00010 0.00003 -0.00007 1.89187 A23 1.87706 -0.00002 0.00008 -0.00005 0.00003 1.87709 A24 1.89621 -0.00001 0.00012 -0.00002 0.00009 1.89631 A25 1.94515 -0.00001 -0.00009 0.00002 -0.00007 1.94508 A26 1.90527 0.00001 -0.00004 0.00002 -0.00002 1.90525 A27 2.14839 -0.00003 0.00008 -0.00008 -0.00000 2.14839 A28 2.10589 0.00002 -0.00004 0.00004 -0.00000 2.10588 A29 2.02889 0.00001 -0.00003 0.00004 0.00001 2.02890 A30 1.92639 -0.00001 0.00006 -0.00003 0.00003 1.92642 A31 1.93101 -0.00000 0.00003 -0.00003 -0.00000 1.93100 A32 1.91964 0.00000 0.00003 0.00001 0.00004 1.91968 A33 1.89938 0.00000 -0.00004 0.00001 -0.00004 1.89934 A34 1.89613 0.00000 -0.00006 0.00004 -0.00003 1.89610 A35 1.89052 -0.00000 -0.00002 0.00001 -0.00001 1.89050 A36 1.98163 -0.00000 -0.00002 0.00001 -0.00001 1.98162 A37 2.10822 0.00000 -0.00021 0.00003 -0.00018 2.10804 A38 2.19294 -0.00000 0.00023 -0.00003 0.00019 2.19313 A39 2.08306 0.00001 0.00000 0.00002 0.00002 2.08308 A40 2.04168 0.00001 -0.00005 0.00004 -0.00002 2.04166 A41 2.15845 -0.00002 0.00005 -0.00005 -0.00000 2.15844 A42 2.13462 -0.00000 -0.00000 -0.00001 -0.00001 2.13461 A43 2.05664 -0.00001 0.00004 -0.00002 0.00003 2.05667 A44 2.09189 0.00001 -0.00004 0.00002 -0.00002 2.09187 A45 2.00011 0.00001 -0.00012 0.00003 -0.00008 2.00003 A46 2.07744 0.00000 -0.00006 0.00001 -0.00005 2.07740 A47 2.20562 -0.00001 0.00018 -0.00004 0.00013 2.20576 A48 2.04872 0.00000 -0.00003 0.00001 -0.00002 2.04869 A49 2.11035 0.00000 -0.00009 0.00001 -0.00008 2.11027 A50 2.12412 -0.00000 0.00012 -0.00002 0.00010 2.12422 A51 2.06651 -0.00000 0.00002 -0.00002 -0.00001 2.06651 A52 2.12111 0.00000 -0.00002 0.00000 -0.00002 2.12109 A53 2.09556 0.00000 0.00001 0.00002 0.00003 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0.00602 0.00000 0.00010 -0.00007 0.00003 0.00606 D25 -3.14008 -0.00000 -0.00001 -0.00002 -0.00003 -3.14011 D26 0.00654 0.00001 0.00001 0.00005 0.00006 0.00660 D27 3.14158 -0.00000 0.00014 -0.00012 0.00002 -3.14159 D28 -0.00798 -0.00001 -0.00007 0.00001 -0.00006 -0.00804 D29 3.13823 -0.00000 0.00003 -0.00003 0.00001 3.13824 D30 -0.92414 -0.00001 0.00042 -0.00009 0.00033 -0.92381 D31 1.24648 0.00000 0.00049 -0.00003 0.00046 1.24694 D32 -2.98859 -0.00000 0.00052 -0.00008 0.00043 -2.98816 D33 -2.99449 -0.00001 0.00022 0.00001 0.00023 -2.99425 D34 -0.82386 0.00000 0.00029 0.00007 0.00036 -0.82350 D35 1.22424 -0.00000 0.00031 0.00002 0.00033 1.22458 D36 1.17197 0.00000 0.00040 -0.00009 0.00031 1.17229 D37 -2.94059 0.00001 0.00046 -0.00003 0.00044 -2.94015 D38 -0.89248 0.00000 0.00049 -0.00008 0.00041 -0.89207 D39 1.15665 0.00001 -0.00079 0.00043 -0.00035 1.15630 D40 -0.92804 0.00000 -0.00076 0.00041 -0.00035 -0.92839 D41 -3.02799 0.00000 -0.00073 0.00039 -0.00034 -3.02832 D42 -3.07564 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0.00000 -0.00049 0.00034 -0.00015 -3.11883 D61 1.06118 0.00001 -0.00050 0.00037 -0.00013 1.06106 D62 -1.02673 0.00001 -0.00051 0.00037 -0.00014 -1.02686 D63 1.93222 0.00001 0.00112 -0.00017 0.00095 1.93317 D64 -1.24167 0.00001 0.00120 -0.00016 0.00104 -1.24063 D65 -2.16801 -0.00000 0.00118 -0.00015 0.00103 -2.16698 D66 0.94129 -0.00000 0.00126 -0.00014 0.00112 0.94241 D67 -0.10563 -0.00000 0.00106 -0.00019 0.00087 -0.10477 D68 3.00366 -0.00000 0.00114 -0.00018 0.00096 3.00462 D69 -0.00093 0.00000 -0.00004 -0.00001 -0.00005 -0.00098 D70 -3.14140 -0.00000 -0.00003 -0.00008 -0.00011 -3.14151 D71 3.13548 0.00001 -0.00001 0.00009 0.00008 3.13556 D72 -0.00500 0.00000 0.00000 0.00002 0.00002 -0.00498 D73 3.14085 0.00000 0.00004 0.00005 0.00010 3.14094 D74 0.00756 0.00000 0.00002 0.00009 0.00011 0.00767 D75 0.00431 -0.00000 0.00001 -0.00004 -0.00003 0.00428 D76 -3.12898 -0.00000 -0.00001 -0.00000 -0.00001 -3.12899 D77 -3.13836 -0.00001 0.00000 -0.00006 -0.00006 -3.13842 D78 0.00325 -0.00001 0.00002 -0.00007 -0.00005 0.00320 D79 0.00214 -0.00000 -0.00001 0.00001 -0.00000 0.00213 D80 -3.13944 0.00000 0.00001 -0.00000 0.00001 -3.13943 D81 -0.00089 0.00000 -0.00002 0.00004 0.00002 -0.00087 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00000 0.00000 3.13224 D84 -0.00785 -0.00000 0.00002 -0.00003 -0.00001 -0.00786 D85 0.00107 -0.00000 -0.00030 0.00004 -0.00027 0.00080 D86 -3.13678 -0.00000 -0.00104 -0.00006 -0.00110 -3.13789 D87 3.13957 -0.00000 0.00027 0.00002 0.00029 3.13985 D88 0.00172 -0.00000 -0.00047 -0.00008 -0.00055 0.00117 D89 -3.06194 -0.00001 -0.00817 -0.00027 -0.00844 -3.07038 D90 0.08006 -0.00001 -0.00814 -0.00024 -0.00838 0.07168 D91 0.08286 -0.00001 -0.00876 -0.00025 -0.00901 0.07386 D92 -3.05832 -0.00001 -0.00873 -0.00021 -0.00895 -3.06727 D93 -3.14150 0.00000 -0.00000 0.00003 0.00002 -3.14148 D94 0.00165 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D95 0.00007 0.00000 -0.00002 0.00003 0.00001 0.00008 D96 -3.13996 -0.00000 -0.00002 -0.00001 -0.00002 -3.13998 D97 3.14092 -0.00000 0.00002 -0.00005 -0.00003 3.14089 D98 -0.00225 0.00000 0.00001 -0.00001 0.00000 -0.00225 D99 -0.00216 -0.00000 -0.00000 -0.00001 -0.00002 -0.00217 D100 3.13786 0.00000 -0.00001 0.00002 0.00001 3.13787 D101 -3.13753 0.00000 -0.00046 0.00001 -0.00044 -3.13797 D102 0.01001 -0.00000 -0.00107 -0.00000 -0.00107 0.00894 D103 0.00366 -0.00000 -0.00049 -0.00002 -0.00050 0.00316 D104 -3.13198 -0.00000 -0.00110 -0.00004 -0.00113 -3.13311 D105 3.13833 -0.00000 0.00036 -0.00001 0.00035 3.13867 D106 -0.00144 -0.00000 0.00029 -0.00003 0.00026 -0.00118 D107 -0.00287 0.00000 0.00039 0.00002 0.00040 -0.00247 D108 3.14054 0.00000 0.00031 0.00001 0.00032 3.14086 D109 -0.00196 0.00000 0.00025 0.00001 0.00026 -0.00170 D110 -3.14066 -0.00000 -0.00005 -0.00001 -0.00006 -3.14072 D111 3.13379 0.00000 0.00085 0.00002 0.00088 3.13467 D112 -0.00492 0.00000 0.00055 0.00001 0.00056 -0.00436 D113 0.00039 -0.00000 -0.00005 -0.00001 -0.00006 0.00032 D114 -3.14007 -0.00000 -0.00015 -0.00001 -0.00016 -3.14023 D115 3.14013 -0.00000 0.00002 0.00000 0.00002 3.14015 D116 -0.00033 0.00000 -0.00007 0.00000 -0.00007 -0.00040 D117 -0.00060 -0.00000 0.00009 0.00000 0.00009 -0.00051 D118 -3.14111 -0.00000 -0.00006 -0.00002 -0.00007 -3.14118 D119 3.13812 0.00000 0.00039 0.00002 0.00041 3.13853 D120 -0.00240 -0.00000 0.00025 -0.00000 0.00025 -0.00215 D121 0.00137 0.00000 -0.00019 -0.00000 -0.00019 0.00119 D122 -3.14130 0.00000 -0.00004 0.00002 -0.00003 -3.14132 D123 -3.14134 -0.00000 -0.00009 -0.00000 -0.00009 -3.14144 D124 -0.00083 0.00000 0.00005 0.00002 0.00007 -0.00076 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.030029 0.000006 NO RMS Displacement 0.004562 0.000004 NO Predicted change in Energy=-1.545887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751862 -1.713483 2.569928 2 9 0 -3.570090 -1.133774 1.736863 3 9 0 -7.010605 -1.116836 -1.434092 4 8 0 -0.872331 0.278701 -1.261616 5 7 0 -2.125622 2.043156 0.717010 6 7 0 1.548585 -1.019469 0.235432 7 7 0 -1.815876 2.738216 -0.399768 8 7 0 -3.473916 3.768687 0.727575 9 7 0 8.651280 0.951744 -1.668350 10 6 0 -1.560579 -0.213716 -0.138948 11 6 0 -0.888086 -1.564757 0.264133 12 6 0 -1.436066 0.804151 1.019648 13 6 0 -3.037824 -0.461461 -0.474900 14 6 0 -0.807781 -2.523274 -0.927175 15 6 0 0.477281 -1.384261 0.873079 16 6 0 -3.969286 -0.905028 0.465384 17 6 0 -3.518559 -0.253009 -1.770067 18 6 0 2.651366 -0.970392 1.059619 19 6 0 -5.304763 -1.132516 0.175363 20 6 0 -4.850334 -0.467493 -2.112600 21 6 0 -3.114826 2.669297 1.373090 22 6 0 2.404505 -1.315818 2.366111 23 6 0 -5.722505 -0.904214 -1.127434 24 6 0 3.946816 -0.565661 0.494494 25 6 0 -2.654775 3.760878 -0.350003 26 6 0 5.123257 -0.576528 1.260194 27 6 0 4.018520 -0.155435 -0.845455 28 6 0 6.333305 -0.187346 0.710103 29 6 0 5.223515 0.235473 -1.407439 30 6 0 6.390757 0.222432 -0.630725 31 6 0 7.636617 0.624287 -1.202785 32 1 0 -1.529226 -2.009126 1.031359 33 1 0 -0.377727 1.027764 1.176226 34 1 0 -1.858905 0.409946 1.943511 35 1 0 -0.154684 -2.115006 -1.699855 36 1 0 -1.799557 -2.689567 -1.355375 37 1 0 -0.406776 -3.487644 -0.604503 38 1 0 -1.068220 1.234246 -1.323105 39 1 0 -2.814341 0.080165 -2.523941 40 1 0 -5.990079 -1.475236 0.941335 41 1 0 -5.209805 -0.302246 -3.121983 42 1 0 -3.529586 2.299091 2.300339 43 1 0 3.087757 -1.355210 3.202424 44 1 0 -2.666599 4.522821 -1.117413 45 1 0 5.101226 -0.896112 2.296687 46 1 0 3.111193 -0.146985 -1.438712 47 1 0 7.236082 -0.200626 1.311300 48 1 0 5.266999 0.551988 -2.444182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439519 0.000000 3 F 8.754660 4.678930 0.000000 4 O 4.613841 4.273624 6.297276 0.000000 5 N 5.081885 3.635860 6.202890 2.932405 0.000000 6 N 2.562478 5.335559 8.721039 3.128455 4.807431 7 N 5.935487 4.757601 6.551066 2.771691 1.351386 8 N 7.162796 5.006200 6.406973 4.785930 2.189855 9 N 9.352392 12.857167 15.799638 9.556024 11.091562 10 C 3.864543 2.898846 5.674135 1.405896 2.478994 11 C 2.833416 3.089955 6.369446 2.393009 3.841045 12 C 3.678163 2.970524 6.386432 2.407916 1.449900 13 C 5.019986 2.372174 4.139149 2.419942 2.919910 14 C 3.913819 4.081441 6.380444 2.822602 5.029148 15 C 1.750166 4.146092 7.839834 3.023875 4.306583 16 C 5.231821 1.352162 3.592004 3.738298 3.486288 17 C 6.261393 3.616208 3.612957 2.746591 3.660355 18 C 2.537978 6.260340 9.979665 4.400546 5.658486 19 C 6.538668 2.333961 2.345312 4.868563 4.526059 20 C 7.406968 4.111122 2.355586 4.135879 4.661986 21 C 5.965942 3.847461 6.114913 4.205402 1.342020 22 C 1.711989 6.010397 10.155069 5.142037 5.875737 23 C 7.499523 3.590235 1.341062 4.994145 5.002652 24 C 3.979027 7.640034 11.139494 5.198178 6.612862 25 C 7.078121 5.399114 6.628770 4.016677 2.090236 26 C 4.702889 8.724220 12.441130 6.560336 7.726838 27 C 4.976284 8.075426 11.086585 4.927685 6.710110 28 C 6.077874 10.001359 13.547009 7.485056 8.748064 29 C 6.293930 9.438695 12.308662 6.097743 7.860714 30 C 6.766764 10.327790 13.492055 7.290654 8.812499 31 C 8.191360 11.718472 14.752157 8.516166 10.049881 32 H 2.767302 2.330044 6.076196 3.305057 4.107980 33 H 3.276097 3.895862 7.443664 2.597846 2.072930 34 H 3.423076 2.313856 6.346596 3.356098 2.059811 35 H 4.383389 4.943566 6.933298 2.537106 5.197706 36 H 4.782310 3.888086 5.443776 3.111135 5.176850 37 H 3.816688 4.585766 7.065374 3.851480 5.940588 38 H 5.211287 4.607632 6.391544 0.977353 2.436084 39 H 6.471668 4.494358 4.497690 2.324712 3.851160 40 H 6.939946 2.570177 2.610092 5.841287 5.231007 41 H 8.362471 5.195045 2.599118 4.755223 5.454444 42 H 5.874030 3.479039 6.142640 4.881650 2.131560 43 H 2.446388 6.820838 11.114451 6.187052 6.701156 44 H 8.010858 6.400020 7.125756 4.610069 3.131533 45 H 4.433929 8.692618 12.675326 7.051602 7.960026 46 H 4.908111 7.463080 10.168157 4.010116 6.071909 47 H 6.776281 10.854733 14.537700 8.520330 9.645167 48 H 7.117592 9.920538 12.431605 6.258156 8.177259 6 7 8 9 10 6 N 0.000000 7 N 5.083629 0.000000 8 N 6.956591 2.254300 0.000000 9 N 7.613038 10.694024 12.676593 0.000000 10 C 3.233620 2.974409 4.502361 10.391315 0.000000 11 C 2.497104 4.451644 5.945327 10.053197 1.562060 12 C 3.584512 2.428910 3.609240 10.440387 1.547224 13 C 4.674515 3.425892 4.419307 11.834552 1.535087 14 C 3.027465 5.383093 7.031020 10.104401 2.553833 15 C 1.298984 4.886055 6.495076 8.872995 2.558759 16 C 5.523846 4.319594 4.707201 12.933643 2.577790 17 C 5.503221 3.704629 4.734368 12.229750 2.548682 18 C 1.377613 5.986638 7.751658 6.865522 4.444052 19 C 6.854544 5.242678 5.261057 14.230762 3.868062 20 C 6.838428 4.734797 5.282645 13.583269 3.844762 21 C 6.053814 2.198874 1.324497 12.273614 3.607452 22 C 2.315213 6.472781 7.943099 7.774375 4.817866 23 C 7.398611 5.390598 5.507559 14.503202 4.333073 24 C 2.454500 6.702532 8.596986 5.395590 5.554864 25 C 6.392393 1.323656 1.353598 11.724170 4.127858 26 C 3.744945 7.867310 9.647588 4.833108 6.838339 27 C 2.831156 6.527789 8.602892 4.833785 5.623957 28 C 4.879681 8.729254 10.575069 3.511065 7.939457 29 C 4.216517 7.538711 9.627419 3.511509 6.916269 30 C 5.073380 8.586696 10.570369 2.592012 7.978460 31 C 6.467962 9.719216 11.707156 1.163409 9.296366 32 H 3.329540 4.966644 6.103870 10.940653 2.143385 33 H 2.964276 2.734535 4.159367 9.466803 2.161040 34 H 4.070841 3.303582 3.920192 11.126683 2.194217 35 H 2.801190 5.291838 7.178270 9.324750 2.833350 36 H 4.065704 5.511287 6.989364 11.071455 2.768870 37 H 3.258959 6.386612 7.989751 10.143388 3.502371 38 H 3.788923 1.916629 4.051673 9.729732 1.934228 39 H 5.278111 3.546023 4.961108 11.530488 2.710439 40 H 7.585346 6.080765 5.820266 15.068845 4.730636 41 H 7.580401 5.307882 5.865569 13.993399 4.714147 42 H 6.408159 3.228036 2.153229 12.881745 4.017625 43 H 3.359287 7.333317 8.685318 7.745919 5.837362 44 H 7.093302 2.103225 2.150456 11.880678 4.961397 45 H 4.109167 8.265925 9.887140 5.633736 7.125843 46 H 2.450659 5.803430 7.961718 5.652655 4.849669 47 H 5.845992 9.669669 11.436794 3.494146 8.915416 48 H 4.845246 7.689366 9.839248 3.495008 7.246808 11 12 13 14 15 11 C 0.000000 12 C 2.546137 0.000000 13 C 2.526816 2.530035 0.000000 14 C 1.531149 3.905973 3.070621 0.000000 15 C 1.505863 2.910590 3.876154 2.487900 0.000000 16 C 3.157458 3.105754 1.395890 3.814847 4.490862 17 C 3.574638 3.638252 1.397146 3.634954 4.922671 18 C 3.676110 4.456198 5.914443 4.280711 2.220975 19 C 4.438665 4.407983 2.451973 4.834527 5.829427 20 C 4.748922 4.804715 2.442804 4.687612 6.175616 21 C 4.910741 2.534152 3.636296 6.129965 5.439172 22 C 3.914261 4.588814 6.198404 4.756308 2.438856 23 C 5.073892 5.089404 2.798097 5.178414 6.532216 24 C 4.942423 5.579211 7.052360 5.334753 3.584844 25 C 5.644531 3.478998 4.241518 6.575339 6.146394 26 C 6.172923 6.707373 8.344281 6.614500 4.731530 27 C 5.224189 5.843964 7.072690 5.376478 4.123559 28 C 7.365096 7.838495 9.449731 7.689756 5.979313 29 C 6.586854 7.110849 8.342965 6.649652 5.509178 30 C 7.548270 8.020056 9.454635 7.710106 6.309682 31 C 8.922686 9.342652 10.754178 9.016150 7.720076 32 H 1.094148 2.814844 2.634379 2.149578 2.107505 33 H 2.795272 1.092978 3.467005 4.149592 2.576976 34 H 2.768077 1.089823 2.828058 4.236682 3.134130 35 H 2.167464 4.190360 3.542205 1.090987 2.748337 36 H 2.172276 4.240157 2.696849 1.092991 3.442938 37 H 2.164182 4.702852 4.012105 1.093130 2.718276 38 H 3.222761 2.410142 2.733900 3.787287 3.750784 39 H 3.766906 3.870507 2.131167 3.654290 4.951673 40 H 5.147519 5.093209 3.427721 5.607667 6.468360 41 H 5.633557 5.711246 3.427813 5.397033 7.033792 42 H 5.104212 2.873646 3.945179 6.409390 5.626646 43 H 4.948211 5.467387 7.200294 5.795962 3.498753 44 H 6.490791 4.462033 5.039216 7.289639 6.981379 45 H 6.360049 6.874439 8.608993 6.925122 4.862697 46 H 4.572088 5.256021 6.232033 4.611591 3.716547 47 H 8.304187 8.735033 10.431284 8.666556 6.875640 48 H 7.049869 7.549357 8.595070 6.975779 6.139599 16 17 18 19 20 16 C 0.000000 17 C 2.371819 0.000000 18 C 6.647587 6.825667 0.000000 19 C 1.385410 2.783659 8.006758 0.000000 20 C 2.759290 1.391746 8.160354 2.425601 0.000000 21 C 3.785477 4.310720 6.826021 4.547984 5.000148 22 C 6.663837 7.302069 1.373747 8.016595 8.568033 23 C 2.368722 2.386299 8.655015 1.387052 1.386347 24 C 7.923427 7.807549 1.470159 9.274422 9.175862 25 C 4.915635 4.344420 7.247556 5.589611 5.079995 26 C 9.133125 9.163412 2.511096 10.499028 10.529014 27 C 8.129282 7.594208 2.482452 9.429759 8.964352 28 C 10.330457 10.159468 3.780476 11.688624 11.537761 29 C 9.450704 8.763218 3.762504 10.734119 10.122938 30 C 10.478699 9.985925 4.273540 11.801308 11.359318 31 C 11.824491 11.203991 5.702123 13.132592 12.567566 32 H 2.737381 3.858677 4.307796 3.969365 4.826062 33 H 4.140082 4.492867 3.630651 5.472131 5.749469 34 H 2.892702 4.121241 4.798868 4.168870 5.115720 35 H 4.550109 3.845467 4.098628 5.568218 4.993374 36 H 3.347756 3.010607 5.347754 4.129654 3.849447 37 H 4.528360 4.637305 4.296288 5.490456 5.580401 38 H 4.023850 2.901011 4.936914 5.078904 4.221801 39 H 3.352696 1.084092 6.619631 3.867693 2.148116 40 H 2.152968 3.867034 8.656987 1.083433 3.411903 41 H 3.843362 2.165736 8.929178 3.401597 1.084149 42 H 3.718438 4.804326 7.101624 4.409388 5.373304 43 H 7.582606 8.341698 2.220391 8.924522 9.594312 44 H 5.802050 4.894930 7.949565 6.372912 5.537358 45 H 9.253537 9.552632 2.745482 10.622642 10.893075 46 H 7.371119 6.638874 2.670412 8.625823 7.996422 47 H 11.259309 11.187488 4.655696 12.626622 12.564863 48 H 9.792724 8.848078 4.629881 11.020968 10.173973 21 22 23 24 25 21 C 0.000000 22 C 6.879698 0.000000 23 C 5.081593 8.855652 0.000000 24 C 7.816884 2.538584 9.810252 0.000000 25 C 2.090991 7.664622 5.637237 7.938081 0.000000 26 C 8.855176 3.026750 11.110297 1.403718 9.050061 27 C 7.986594 3.776994 9.773830 1.403171 7.753441 28 C 9.892782 4.410361 12.216096 2.425889 9.874101 29 C 9.120459 4.959133 11.008753 2.426752 8.695637 30 C 10.017911 5.218951 12.175680 2.803579 9.717050 31 C 11.243253 6.623898 13.446492 4.232182 10.792507 32 H 4.951622 4.211469 4.844049 5.688484 6.038872 33 H 3.197671 3.827403 6.132376 4.658909 3.870948 34 H 2.647148 4.618821 5.107360 6.062826 4.137918 35 H 6.410537 4.870342 5.726632 4.902851 6.526757 36 H 6.155638 5.780206 4.316129 6.399516 6.584103 37 H 7.010873 4.630840 5.933342 5.357196 7.593375 38 H 3.676606 5.672121 5.125784 5.629736 3.138145 39 H 4.688363 7.286818 3.372930 7.432448 4.277747 40 H 5.062672 8.516128 2.162746 9.988437 6.341032 41 H 5.781409 9.440562 2.145566 9.848452 5.542655 42 H 1.081143 6.948764 5.178773 8.207586 3.150624 43 H 7.616768 1.080650 9.827094 2.948602 8.471763 44 H 3.136727 8.481788 6.228271 8.498714 1.081487 45 H 9.003816 2.730069 11.352437 2.165586 9.425926 46 H 7.389248 4.042556 8.871556 2.147288 7.050040 47 H 10.741582 5.069558 13.204827 3.408767 10.783436 48 H 9.450373 5.900973 11.163492 3.409961 8.799833 26 27 28 29 30 26 C 0.000000 27 C 2.414853 0.000000 28 C 1.385019 2.789088 0.000000 29 C 2.790279 1.385875 2.427837 0.000000 30 C 2.412565 2.411722 1.403225 1.402108 0.000000 31 C 3.718225 3.718371 2.452858 2.452778 1.428603 32 H 6.808834 6.142970 8.077220 7.522331 8.394552 33 H 5.730761 4.981379 6.836060 6.219081 7.051668 34 H 7.084534 6.530092 8.306043 7.837090 8.644002 35 H 6.243834 4.688875 7.184551 5.876673 7.032031 36 H 7.696200 6.366464 8.756184 7.608030 8.722735 37 H 6.521730 5.544810 7.618980 6.797536 7.744147 38 H 6.948865 5.294741 7.806243 6.371075 7.559068 39 H 8.817957 7.039943 9.706185 8.116516 9.398848 40 H 11.154173 10.252148 12.392656 11.583953 12.595180 41 H 11.227237 9.506109 12.163119 10.586925 11.876645 42 H 9.177297 8.537835 10.295040 9.727431 10.550681 43 H 2.919223 4.323320 4.255485 5.323774 5.300170 44 H 9.609277 8.163997 10.321034 8.984396 10.038222 45 H 1.084868 3.404984 2.130169 3.875047 3.388772 46 H 3.393671 1.084098 3.873118 2.146895 3.397772 47 H 2.146613 3.873802 1.084722 3.410594 2.159865 48 H 3.875126 2.148273 3.410738 1.084854 2.158718 31 32 33 34 35 31 C 0.000000 32 H 9.794842 0.000000 33 H 8.369719 3.251098 0.000000 34 H 10.005501 2.606265 1.778851 0.000000 35 H 8.273765 3.059429 4.265981 4.749091 0.000000 36 H 10.002315 2.496513 4.716901 4.526936 1.776062 37 H 9.053292 2.474258 4.853942 4.877731 1.774115 38 H 8.727011 4.034289 2.601168 3.460554 3.491987 39 H 10.548177 4.319354 4.530593 4.580365 3.545654 40 H 13.953211 4.493591 6.149689 4.650255 6.437160 41 H 13.021995 5.806062 6.602462 6.115144 5.555429 42 H 11.822053 4.916553 3.579681 2.547032 6.846588 43 H 6.634486 5.143701 4.668363 5.400934 5.926471 44 H 11.016447 6.969732 4.766040 5.190122 7.121074 45 H 4.581062 6.841253 5.914022 7.090412 6.714361 46 H 4.596737 5.576944 4.515584 6.037506 3.821944 47 H 2.676104 8.954310 7.713448 9.137356 8.207029 48 H 2.676076 8.051544 6.722846 8.369619 6.087818 36 37 38 39 40 36 H 0.000000 37 H 1.772167 0.000000 38 H 3.991517 4.821840 0.000000 39 H 3.172814 4.712735 2.413057 0.000000 40 H 4.930512 6.132917 6.057530 4.951033 0.000000 41 H 4.522167 6.289161 4.769643 2.498428 4.300615 42 H 6.422146 7.188627 4.507945 5.358068 4.706003 43 H 6.814681 5.590325 6.667671 8.347833 9.355962 44 H 7.268213 8.338910 3.662219 4.662332 7.159654 45 H 8.010921 6.743221 7.463471 9.319215 11.188808 46 H 5.530564 4.922602 4.403255 6.028371 9.500633 47 H 9.744166 8.537451 8.829518 10.760991 13.292586 48 H 7.850439 7.203802 6.469721 8.095494 11.928670 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.486009 7.612943 0.000000 44 H 5.810978 4.167823 9.291116 0.000000 45 H 11.663277 9.203274 2.255036 10.067771 0.000000 46 H 8.490966 8.003983 4.795884 7.435939 4.298213 47 H 13.212283 11.096234 4.702979 11.237112 2.451999 48 H 10.533402 10.146071 6.345916 8.970496 4.959871 46 47 48 46 H 0.000000 47 H 4.957838 0.000000 48 H 2.479321 4.306665 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737971 0.0624232 0.0595001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5360176878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000038 -0.000256 0.000075 Rot= 1.000000 -0.000181 -0.000017 0.000018 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3427 488. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3152 590. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941501 A.U. after 7 cycles NFock= 7 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 -0.000043737 0.000004877 -0.000072198 2 9 -0.000002712 0.000006577 -0.000009759 3 9 0.000012920 0.000002445 0.000012266 4 8 0.000058183 -0.000000164 -0.000017817 5 7 0.000033181 -0.000011025 0.000063103 6 7 0.000038548 0.000005777 0.000006373 7 7 0.000016232 0.000010122 -0.000030532 8 7 0.000053599 -0.000042798 -0.000012902 9 7 -0.000023376 -0.000004190 0.000003262 10 6 -0.000022265 -0.000011957 0.000041298 11 6 -0.000003185 -0.000012009 -0.000016269 12 6 -0.000010925 0.000017678 -0.000006754 13 6 -0.000012668 0.000015993 -0.000094863 14 6 0.000001463 -0.000029060 -0.000038140 15 6 -0.000003666 -0.000013420 0.000096762 16 6 -0.000052509 -0.000026843 0.000062426 17 6 0.000015420 0.000005079 0.000021587 18 6 -0.000074831 -0.000013938 -0.000026069 19 6 0.000056007 0.000005045 0.000039235 20 6 -0.000040216 -0.000013337 0.000021210 21 6 -0.000047275 -0.000013216 -0.000007399 22 6 0.000054887 0.000005002 0.000028957 23 6 -0.000003265 0.000018548 -0.000070600 24 6 0.000041767 0.000000855 0.000013489 25 6 -0.000050890 0.000036802 0.000032482 26 6 0.000028644 0.000008962 -0.000006713 27 6 -0.000005509 0.000017440 -0.000063112 28 6 -0.000040496 -0.000021293 0.000035344 29 6 -0.000005897 -0.000009726 0.000033965 30 6 0.000004393 0.000012755 -0.000043268 31 6 0.000018485 0.000007144 0.000003888 32 1 0.000017477 -0.000001760 0.000001831 33 1 0.000003308 -0.000008620 -0.000007651 34 1 -0.000004446 0.000004218 0.000002299 35 1 -0.000002003 0.000008623 0.000006393 36 1 0.000004254 0.000007692 0.000000676 37 1 -0.000008874 0.000005245 -0.000002670 38 1 -0.000021282 0.000015195 -0.000006719 39 1 0.000009284 0.000003084 0.000009426 40 1 -0.000008655 -0.000004570 -0.000003013 41 1 -0.000005270 0.000004890 -0.000002626 42 1 0.000002084 0.000012995 0.000012878 43 1 0.000011346 -0.000007387 -0.000008222 44 1 0.000005407 -0.000000785 0.000001856 45 1 -0.000004541 -0.000003360 0.000003159 46 1 0.000006426 0.000001019 0.000005399 47 1 0.000008903 -0.000000978 0.000001781 48 1 -0.000003724 0.000006372 -0.000014047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096762 RMS 0.000026975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057327 RMS 0.000012842 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.83D-07 DEPred=-1.55D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.80D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00241 0.00349 0.00417 0.00736 Eigenvalues --- 0.00767 0.00979 0.01284 0.01494 0.01522 Eigenvalues --- 0.01766 0.01790 0.01970 0.02005 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02407 0.02496 0.02510 0.02907 0.03391 Eigenvalues --- 0.03851 0.04760 0.04831 0.04986 0.05352 Eigenvalues --- 0.05598 0.05604 0.05678 0.05805 0.05981 Eigenvalues --- 0.06701 0.07827 0.08624 0.09381 0.12949 Eigenvalues --- 0.14884 0.15964 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16044 0.16095 0.16127 0.16629 0.17033 Eigenvalues --- 0.17521 0.18897 0.19138 0.22013 0.22261 Eigenvalues --- 0.22622 0.23123 0.23627 0.23750 0.24038 Eigenvalues --- 0.24299 0.24693 0.24859 0.25000 0.25017 Eigenvalues --- 0.25053 0.25385 0.25523 0.25853 0.26599 Eigenvalues --- 0.26805 0.27784 0.28519 0.29230 0.31262 Eigenvalues --- 0.31484 0.32131 0.33583 0.33874 0.34441 Eigenvalues --- 0.34483 0.34518 0.34646 0.34815 0.35070 Eigenvalues --- 0.35387 0.35400 0.35443 0.35484 0.35499 Eigenvalues --- 0.35545 0.35610 0.35862 0.35945 0.36263 Eigenvalues --- 0.36739 0.40292 0.41330 0.41591 0.42320 Eigenvalues --- 0.42748 0.42920 0.44721 0.45392 0.46296 Eigenvalues --- 0.46557 0.46673 0.47418 0.47511 0.47541 Eigenvalues --- 0.48054 0.48326 0.49211 0.51787 0.52667 Eigenvalues --- 0.52883 0.54980 0.56356 0.60475 0.62550 Eigenvalues --- 0.63856 0.71430 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.49239324D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05720 -1.05720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00504149 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00002004 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 3.30733 -0.00006 -0.00004 -0.00012 -0.00016 3.30718 R2 3.23519 0.00004 -0.00008 0.00007 -0.00001 3.23518 R3 2.55522 -0.00001 -0.00001 -0.00002 -0.00003 2.55518 R4 2.53424 -0.00002 0.00009 -0.00002 0.00006 2.53430 R5 2.65676 0.00004 0.00000 0.00006 0.00007 2.65682 R6 1.84693 0.00002 0.00001 0.00001 0.00002 1.84695 R7 2.55375 0.00004 0.00002 0.00003 0.00006 2.55381 R8 2.73991 -0.00001 0.00006 -0.00002 0.00004 2.73995 R9 2.53605 0.00001 -0.00007 0.00002 -0.00005 2.53600 R10 2.45472 0.00002 -0.00002 0.00003 0.00000 2.45473 R11 2.60331 -0.00004 0.00005 -0.00005 -0.00001 2.60331 R12 2.50135 0.00002 -0.00002 0.00002 0.00000 2.50135 R13 2.50294 -0.00002 0.00004 -0.00003 0.00002 2.50295 R14 2.55793 -0.00004 0.00000 -0.00004 -0.00004 2.55789 R15 2.19852 -0.00002 -0.00001 -0.00001 -0.00002 2.19851 R16 2.95187 0.00002 -0.00011 0.00004 -0.00007 2.95180 R17 2.92383 0.00002 -0.00003 0.00003 -0.00000 2.92383 R18 2.90089 0.00003 -0.00001 0.00004 0.00002 2.90092 R19 2.89345 0.00002 -0.00000 0.00003 0.00003 2.89348 R20 2.84567 0.00002 -0.00001 0.00003 0.00002 2.84569 R21 2.06764 -0.00001 0.00001 -0.00000 0.00001 2.06765 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05947 0.00000 0.00002 -0.00000 0.00002 2.05949 R24 2.63785 0.00005 -0.00001 0.00006 0.00004 2.63789 R25 2.64022 -0.00002 -0.00001 -0.00004 -0.00005 2.64018 R26 2.06167 -0.00001 0.00000 -0.00001 -0.00001 2.06166 R27 2.06545 -0.00001 0.00003 -0.00001 0.00001 2.06547 R28 2.06572 -0.00001 0.00001 -0.00001 0.00000 2.06572 R29 2.61805 -0.00004 0.00006 -0.00005 0.00001 2.61806 R30 2.63002 0.00002 0.00000 0.00003 0.00004 2.63005 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59600 0.00001 0.00002 0.00001 0.00003 2.59604 R33 2.77820 0.00003 -0.00001 0.00005 0.00004 2.77824 R34 2.62115 0.00004 -0.00007 0.00006 -0.00002 2.62113 R35 2.04739 0.00000 -0.00001 0.00001 -0.00000 2.04739 R36 2.61982 -0.00003 0.00000 -0.00004 -0.00004 2.61978 R37 2.04875 0.00001 -0.00001 0.00001 -0.00001 2.04874 R38 2.04306 0.00000 0.00001 0.00000 0.00001 2.04308 R39 2.04213 0.00000 -0.00003 0.00000 -0.00002 2.04211 R40 2.65264 -0.00000 0.00003 -0.00001 0.00002 2.65267 R41 2.65161 0.00004 -0.00004 0.00004 -0.00000 2.65161 R42 2.04371 0.00000 0.00001 0.00000 0.00001 2.04372 R43 2.61731 -0.00003 -0.00000 -0.00003 -0.00003 2.61727 R44 2.05010 0.00001 0.00002 0.00000 0.00002 2.05012 R45 2.61892 -0.00002 0.00002 -0.00002 0.00001 2.61893 R46 2.04865 -0.00001 0.00000 -0.00001 -0.00001 2.04864 R47 2.65171 0.00003 -0.00004 0.00004 -0.00000 2.65171 R48 2.04983 0.00001 -0.00000 0.00001 0.00001 2.04983 R49 2.64960 -0.00000 -0.00003 -0.00000 -0.00003 2.64957 R50 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05008 R51 2.69967 -0.00001 0.00003 -0.00001 0.00002 2.69969 A1 1.56313 0.00001 0.00001 0.00003 0.00004 1.56316 A2 1.86979 -0.00001 0.00012 -0.00008 0.00004 1.86983 A3 2.09787 0.00001 -0.00007 0.00004 -0.00003 2.09784 A4 1.91026 -0.00001 0.00001 -0.00000 0.00000 1.91026 A5 2.27472 -0.00001 0.00006 -0.00004 0.00002 2.27474 A6 1.95683 0.00001 0.00004 -0.00001 0.00003 1.95686 A7 1.79368 -0.00001 0.00002 -0.00001 0.00001 1.79369 A8 1.79172 0.00004 0.00002 0.00004 0.00006 1.79178 A9 1.87364 -0.00001 0.00002 -0.00003 -0.00002 1.87363 A10 1.90514 0.00000 0.00007 -0.00004 0.00002 1.90516 A11 1.93143 0.00001 -0.00005 0.00004 -0.00001 1.93142 A12 1.91890 0.00000 0.00003 -0.00000 0.00003 1.91893 A13 1.90835 0.00001 0.00005 0.00000 0.00005 1.90840 A14 1.92569 -0.00001 -0.00011 0.00004 -0.00007 1.92562 A15 1.94255 -0.00001 -0.00003 0.00001 -0.00002 1.94253 A16 1.97255 -0.00000 0.00011 -0.00003 0.00008 1.97262 A17 1.85453 0.00001 0.00008 -0.00001 0.00007 1.85460 A18 1.91996 0.00001 0.00005 0.00003 0.00008 1.92004 A19 1.89870 0.00000 -0.00011 0.00004 -0.00007 1.89863 A20 1.87174 -0.00001 -0.00011 -0.00004 -0.00015 1.87159 A21 1.94723 0.00002 0.00005 0.00004 0.00009 1.94731 A22 1.89187 0.00000 -0.00008 0.00005 -0.00003 1.89185 A23 1.87709 -0.00002 0.00003 -0.00007 -0.00004 1.87705 A24 1.89631 -0.00001 0.00010 -0.00006 0.00004 1.89634 A25 1.94508 -0.00000 -0.00008 0.00002 -0.00006 1.94502 A26 1.90525 0.00001 -0.00002 0.00002 -0.00001 1.90524 A27 2.14839 -0.00003 -0.00000 -0.00007 -0.00008 2.14832 A28 2.10588 0.00002 -0.00000 0.00004 0.00004 2.10592 A29 2.02890 0.00001 0.00001 0.00003 0.00004 2.02894 A30 1.92642 -0.00001 0.00004 -0.00004 -0.00001 1.92641 A31 1.93100 -0.00000 -0.00000 -0.00002 -0.00002 1.93098 A32 1.91968 0.00000 0.00005 -0.00001 0.00004 1.91972 A33 1.89934 0.00001 -0.00004 0.00002 -0.00002 1.89932 A34 1.89610 0.00001 -0.00003 0.00004 0.00001 1.89611 A35 1.89050 0.00000 -0.00001 0.00001 -0.00000 1.89050 A36 1.98162 0.00000 -0.00001 0.00001 -0.00000 1.98162 A37 2.10804 0.00002 -0.00019 0.00007 -0.00012 2.10792 A38 2.19313 -0.00002 0.00020 -0.00008 0.00013 2.19326 A39 2.08308 0.00001 0.00002 -0.00000 0.00002 2.08310 A40 2.04166 0.00001 -0.00002 0.00004 0.00002 2.04168 A41 2.15844 -0.00002 -0.00000 -0.00004 -0.00004 2.15840 A42 2.13461 -0.00000 -0.00001 -0.00000 -0.00001 2.13460 A43 2.05667 -0.00001 0.00003 -0.00003 -0.00001 2.05666 A44 2.09187 0.00001 -0.00002 0.00004 0.00002 2.09189 A45 2.00003 0.00001 -0.00009 0.00004 -0.00005 1.99998 A46 2.07740 0.00001 -0.00005 0.00002 -0.00003 2.07736 A47 2.20576 -0.00002 0.00014 -0.00006 0.00009 2.20584 A48 2.04869 0.00000 -0.00002 0.00002 -0.00001 2.04869 A49 2.11027 0.00001 -0.00008 0.00004 -0.00004 2.11023 A50 2.12422 -0.00001 0.00010 -0.00006 0.00004 2.12426 A51 2.06651 -0.00000 -0.00001 -0.00001 -0.00002 2.06649 A52 2.12109 0.00001 -0.00002 0.00001 -0.00001 2.12108 A53 2.09559 -0.00000 0.00003 -0.00000 0.00003 2.09562 A54 1.92714 -0.00001 -0.00001 -0.00002 -0.00003 1.92711 A55 2.14397 0.00002 0.00003 0.00005 0.00008 2.14404 A56 2.21206 -0.00001 -0.00001 -0.00003 -0.00005 2.21202 A57 1.92314 -0.00003 0.00005 -0.00007 -0.00001 1.92313 A58 2.10568 0.00002 -0.00015 0.00006 -0.00009 2.10559 A59 2.25436 0.00000 0.00010 0.00001 0.00011 2.25447 A60 2.06913 -0.00001 0.00001 -0.00004 -0.00003 2.06910 A61 2.08486 0.00001 -0.00004 0.00003 -0.00001 2.08484 A62 2.12920 0.00001 0.00003 0.00001 0.00004 2.12924 A63 2.12549 -0.00002 0.00015 -0.00005 0.00011 2.12560 A64 2.08586 0.00001 -0.00004 0.00001 -0.00002 2.08584 A65 2.07184 0.00001 -0.00012 0.00003 -0.00008 2.07175 A66 2.00195 -0.00001 -0.00004 -0.00001 -0.00004 2.00191 A67 2.12301 -0.00000 0.00006 -0.00003 0.00003 2.12304 A68 2.15821 0.00001 -0.00002 0.00004 0.00002 2.15823 A69 2.10992 -0.00000 0.00004 -0.00001 0.00003 2.10995 A70 2.10182 -0.00000 0.00017 -0.00003 0.00015 2.10197 A71 2.07143 0.00001 -0.00021 0.00004 -0.00017 2.07126 A72 2.11079 -0.00002 0.00008 -0.00004 0.00005 2.11084 A73 2.07384 0.00001 -0.00001 0.00001 -0.00000 2.07384 A74 2.09856 0.00001 -0.00007 0.00003 -0.00005 2.09851 A75 2.09133 0.00000 0.00006 -0.00001 0.00006 2.09138 A76 2.09851 0.00000 -0.00006 0.00002 -0.00005 2.09846 A77 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A78 2.09045 0.00000 0.00002 0.00001 0.00003 2.09048 A79 2.09980 -0.00001 -0.00003 -0.00002 -0.00005 2.09975 A80 2.09294 0.00000 0.00002 0.00000 0.00002 2.09296 A81 2.09204 0.00000 -0.00008 0.00000 -0.00008 2.09196 A82 2.09495 -0.00000 0.00006 -0.00001 0.00005 2.09500 A83 2.09620 0.00000 0.00002 0.00000 0.00003 2.09622 A84 3.14137 0.00001 -0.00009 0.00007 -0.00002 3.14135 A85 3.14131 0.00000 0.00005 0.00002 0.00007 3.14138 D1 0.00677 -0.00000 -0.00003 0.00003 0.00000 0.00677 D2 3.11982 -0.00000 0.00007 0.00001 0.00008 3.11990 D3 -0.00401 0.00000 0.00017 -0.00002 0.00015 -0.00386 D4 3.13496 0.00000 0.00097 0.00006 0.00103 3.13599 D5 -2.80276 -0.00001 0.00099 -0.00079 0.00021 -2.80256 D6 -0.72346 -0.00001 0.00108 -0.00083 0.00024 -0.72321 D7 1.39907 -0.00001 0.00095 -0.00079 0.00016 1.39923 D8 3.11507 -0.00000 -0.00006 -0.00011 -0.00018 3.11490 D9 -0.00152 0.00000 0.00001 0.00000 0.00001 -0.00151 D10 -0.98119 0.00000 -0.00037 0.00019 -0.00018 -0.98137 D11 1.10612 0.00000 -0.00027 0.00017 -0.00010 1.10602 D12 -3.11925 0.00000 -0.00032 0.00019 -0.00014 -3.11939 D13 2.12948 -0.00001 -0.00046 0.00005 -0.00041 2.12907 D14 -2.06640 -0.00001 -0.00036 0.00003 -0.00033 -2.06672 D15 -0.00858 -0.00001 -0.00041 0.00004 -0.00037 -0.00895 D16 -0.00341 -0.00000 -0.00005 0.00003 -0.00001 -0.00342 D17 -3.13872 0.00001 -0.00001 0.00009 0.00008 -3.13864 D18 -3.11666 0.00000 0.00003 0.00017 0.00020 -3.11646 D19 0.03122 0.00001 0.00007 0.00022 0.00029 0.03151 D20 -0.00749 -0.00000 -0.00013 -0.00003 -0.00016 -0.00765 D21 -3.11891 0.00000 -0.00022 -0.00001 -0.00023 -3.11914 D22 0.00437 -0.00000 0.00027 0.00002 0.00028 0.00466 D23 -3.13488 -0.00000 -0.00027 0.00000 -0.00027 -3.13515 D24 0.00606 -0.00000 0.00004 -0.00004 -0.00000 0.00605 D25 -3.14011 -0.00000 -0.00003 0.00002 -0.00001 -3.14013 D26 0.00660 0.00000 0.00006 -0.00005 0.00001 0.00661 D27 -3.14159 -0.00001 0.00003 -0.00011 -0.00009 3.14151 D28 -0.00804 -0.00000 -0.00006 0.00006 -0.00000 -0.00804 D29 3.13824 -0.00000 0.00001 -0.00000 0.00001 3.13824 D30 -0.92381 -0.00000 0.00035 0.00007 0.00042 -0.92339 D31 1.24694 0.00000 0.00049 0.00008 0.00057 1.24751 D32 -2.98816 -0.00001 0.00046 0.00002 0.00047 -2.98769 D33 -2.99425 -0.00000 0.00025 0.00014 0.00039 -2.99387 D34 -0.82350 0.00000 0.00038 0.00015 0.00054 -0.82297 D35 1.22458 -0.00000 0.00035 0.00009 0.00044 1.22502 D36 1.17229 0.00000 0.00033 0.00009 0.00042 1.17271 D37 -2.94015 0.00001 0.00046 0.00011 0.00057 -2.93958 D38 -0.89207 -0.00000 0.00044 0.00004 0.00048 -0.89159 D39 1.15630 0.00001 -0.00037 0.00033 -0.00005 1.15625 D40 -0.92839 0.00000 -0.00037 0.00028 -0.00009 -0.92848 D41 -3.02832 0.00000 -0.00036 0.00029 -0.00007 -3.02839 D42 -3.07592 0.00000 -0.00030 0.00026 -0.00004 -3.07596 D43 1.12258 -0.00001 -0.00029 0.00021 -0.00008 1.12250 D44 -0.97736 -0.00000 -0.00028 0.00022 -0.00006 -0.97742 D45 -0.96970 0.00001 -0.00029 0.00028 -0.00000 -0.96970 D46 -3.05438 -0.00000 -0.00028 0.00023 -0.00005 -3.05443 D47 1.12887 0.00000 -0.00027 0.00024 -0.00003 1.12884 D48 -3.09982 0.00000 -0.00016 0.00026 0.00010 -3.09972 D49 0.04705 0.00000 -0.00031 0.00024 -0.00007 0.04698 D50 1.12309 0.00001 -0.00019 0.00028 0.00009 1.12318 D51 -2.01323 0.00001 -0.00033 0.00025 -0.00007 -2.01330 D52 -0.98944 0.00001 -0.00019 0.00026 0.00007 -0.98937 D53 2.15743 0.00000 -0.00033 0.00023 -0.00010 2.15733 D54 1.12679 -0.00000 -0.00017 0.00032 0.00015 1.12694 D55 -0.97652 0.00000 -0.00014 0.00034 0.00020 -0.97632 D56 -3.06443 0.00000 -0.00015 0.00034 0.00019 -3.06425 D57 -1.07333 -0.00000 -0.00033 0.00034 0.00000 -1.07333 D58 3.10655 0.00000 -0.00031 0.00036 0.00005 3.10660 D59 1.01863 0.00000 -0.00032 0.00036 0.00004 1.01867 D60 -3.11883 0.00000 -0.00016 0.00034 0.00018 -3.11864 D61 1.06106 0.00001 -0.00013 0.00036 0.00023 1.06128 D62 -1.02686 0.00001 -0.00014 0.00036 0.00022 -1.02664 D63 1.93317 0.00000 0.00100 -0.00043 0.00057 1.93374 D64 -1.24063 -0.00000 0.00110 -0.00045 0.00065 -1.23997 D65 -2.16698 -0.00000 0.00109 -0.00042 0.00067 -2.16631 D66 0.94241 -0.00001 0.00119 -0.00044 0.00075 0.94316 D67 -0.10477 -0.00000 0.00092 -0.00038 0.00053 -0.10423 D68 3.00462 -0.00000 0.00102 -0.00040 0.00061 3.00524 D69 -0.00098 0.00000 -0.00005 -0.00002 -0.00007 -0.00104 D70 -3.14151 -0.00000 -0.00011 -0.00003 -0.00014 3.14154 D71 3.13556 0.00001 0.00008 0.00001 0.00009 3.13565 D72 -0.00498 0.00000 0.00002 0.00000 0.00002 -0.00495 D73 3.14094 0.00000 0.00010 0.00001 0.00012 3.14106 D74 0.00767 0.00000 0.00012 0.00001 0.00013 0.00780 D75 0.00428 -0.00000 -0.00003 -0.00001 -0.00004 0.00424 D76 -3.12899 -0.00000 -0.00001 -0.00001 -0.00003 -3.12902 D77 -3.13842 -0.00000 -0.00006 -0.00000 -0.00007 -3.13849 D78 0.00320 -0.00000 -0.00005 -0.00002 -0.00007 0.00314 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13943 0.00000 0.00001 -0.00001 0.00000 -3.13942 D81 -0.00087 0.00000 0.00002 0.00002 0.00004 -0.00083 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13224 0.00000 0.00000 0.00002 0.00002 3.13226 D84 -0.00786 -0.00000 -0.00001 -0.00001 -0.00002 -0.00787 D85 0.00080 -0.00000 -0.00028 0.00000 -0.00028 0.00052 D86 -3.13789 -0.00000 -0.00117 -0.00008 -0.00125 -3.13913 D87 3.13985 0.00000 0.00030 0.00002 0.00032 3.14018 D88 0.00117 -0.00000 -0.00058 -0.00007 -0.00065 0.00052 D89 -3.07038 -0.00001 -0.00892 -0.00017 -0.00909 -3.07947 D90 0.07168 -0.00001 -0.00885 -0.00017 -0.00902 0.06266 D91 0.07386 -0.00001 -0.00952 -0.00019 -0.00972 0.06414 D92 -3.06727 -0.00001 -0.00946 -0.00018 -0.00965 -3.07692 D93 -3.14148 0.00000 0.00002 0.00001 0.00003 -3.14145 D94 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D95 0.00008 0.00000 0.00001 0.00002 0.00003 0.00011 D96 -3.13998 -0.00000 -0.00002 0.00001 -0.00001 -3.13999 D97 3.14089 -0.00000 -0.00003 -0.00002 -0.00005 3.14084 D98 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D99 -0.00217 0.00000 -0.00002 0.00001 -0.00001 -0.00219 D100 3.13787 0.00000 0.00002 0.00001 0.00003 3.13790 D101 -3.13797 0.00000 -0.00047 -0.00000 -0.00047 -3.13845 D102 0.00894 -0.00000 -0.00113 -0.00003 -0.00116 0.00778 D103 0.00316 -0.00000 -0.00053 -0.00001 -0.00054 0.00262 D104 -3.13311 -0.00000 -0.00120 -0.00004 -0.00123 -3.13434 D105 3.13867 0.00000 0.00037 0.00001 0.00038 3.13905 D106 -0.00118 -0.00000 0.00027 -0.00000 0.00027 -0.00091 D107 -0.00247 0.00000 0.00043 0.00002 0.00044 -0.00202 D108 3.14086 0.00000 0.00034 0.00000 0.00034 3.14120 D109 -0.00170 0.00000 0.00028 0.00000 0.00028 -0.00142 D110 -3.14072 -0.00000 -0.00006 -0.00001 -0.00007 -3.14079 D111 3.13467 0.00000 0.00093 0.00003 0.00095 3.13562 D112 -0.00436 0.00000 0.00059 0.00001 0.00060 -0.00376 D113 0.00032 -0.00000 -0.00007 -0.00001 -0.00008 0.00024 D114 -3.14023 -0.00000 -0.00017 -0.00001 -0.00018 -3.14041 D115 3.14015 0.00000 0.00003 0.00000 0.00003 3.14018 D116 -0.00040 0.00000 -0.00007 0.00000 -0.00007 -0.00048 D117 -0.00051 -0.00000 0.00009 0.00000 0.00010 -0.00041 D118 -3.14118 -0.00000 -0.00008 -0.00001 -0.00009 -3.14127 D119 3.13853 0.00000 0.00043 0.00002 0.00045 3.13897 D120 -0.00215 -0.00000 0.00026 0.00000 0.00026 -0.00189 D121 0.00119 0.00000 -0.00020 0.00000 -0.00020 0.00099 D122 -3.14132 0.00000 -0.00003 0.00002 -0.00001 -3.14133 D123 -3.14144 0.00000 -0.00010 0.00000 -0.00009 -3.14153 D124 -0.00076 0.00000 0.00007 0.00002 0.00009 -0.00067 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.033301 0.000006 NO RMS Displacement 0.005042 0.000004 NO Predicted change in Energy=-1.246350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751651 -1.717121 2.567835 2 9 0 -3.569373 -1.134575 1.736603 3 9 0 -7.011512 -1.114522 -1.432583 4 8 0 -0.872699 0.279158 -1.262244 5 7 0 -2.124861 2.042624 0.718147 6 7 0 1.548536 -1.019514 0.234548 7 7 0 -1.815249 2.738503 -0.398194 8 7 0 -3.473036 3.768190 0.730142 9 7 0 8.651545 0.952196 -1.667413 10 6 0 -1.560568 -0.213867 -0.139566 11 6 0 -0.888141 -1.565251 0.262331 12 6 0 -1.435435 0.803241 1.019627 13 6 0 -3.038025 -0.461071 -0.475037 14 6 0 -0.808001 -2.522774 -0.929808 15 6 0 0.477220 -1.385447 0.871524 16 6 0 -3.969137 -0.904959 0.465477 17 6 0 -3.519343 -0.251594 -1.769796 18 6 0 2.651192 -0.971255 1.058946 19 6 0 -5.304838 -1.131825 0.175975 20 6 0 -4.851376 -0.465454 -2.111792 21 6 0 -3.113925 2.668307 1.374822 22 6 0 2.404251 -1.318863 2.364861 23 6 0 -5.723145 -0.902537 -1.126459 24 6 0 3.946678 -0.565737 0.494413 25 6 0 -2.654089 3.761173 -0.347563 26 6 0 5.121221 -0.567034 1.263116 27 6 0 4.020379 -0.164408 -0.848119 28 6 0 6.331339 -0.177794 0.713263 29 6 0 5.225474 0.226574 -1.409850 30 6 0 6.390851 0.222719 -0.630273 31 6 0 7.636802 0.624702 -1.202070 32 1 0 -1.529232 -2.010310 1.029205 33 1 0 -0.377004 1.026556 1.176006 34 1 0 -1.858035 0.408476 1.943374 35 1 0 -0.154826 -2.113961 -1.702127 36 1 0 -1.799814 -2.688470 -1.358173 37 1 0 -0.407213 -3.487521 -0.607989 38 1 0 -1.068268 1.234830 -1.322963 39 1 0 -2.815395 0.081868 -2.523796 40 1 0 -5.989853 -1.474821 0.942091 41 1 0 -5.211310 -0.299411 -3.120875 42 1 0 -3.528564 2.297537 2.301908 43 1 0 3.087496 -1.360323 3.201063 44 1 0 -2.666000 4.523695 -1.114401 45 1 0 5.097688 -0.878490 2.302058 46 1 0 3.114523 -0.163022 -1.443670 47 1 0 7.232583 -0.183592 1.316880 48 1 0 5.270436 0.535991 -2.448675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438643 0.000000 3 F 8.754037 4.678938 0.000000 4 O 4.614450 4.273614 6.297331 0.000000 5 N 5.082455 3.635720 6.202626 2.932520 0.000000 6 N 2.562403 5.335017 8.721398 3.128788 4.806704 7 N 5.936235 4.757630 6.551099 2.771888 1.351416 8 N 7.163360 5.005932 6.406174 4.785886 2.189817 9 N 9.352587 12.856623 15.800563 9.556587 11.091026 10 C 3.864731 2.898795 5.674140 1.405931 2.479083 11 C 2.833255 3.089978 6.369580 2.392992 3.841095 12 C 3.678657 2.970333 6.386218 2.407960 1.449920 13 C 5.019799 2.372191 4.139140 2.419974 2.919940 14 C 3.913451 4.081913 6.381183 2.822326 5.029188 15 C 1.750082 4.145626 7.839861 3.024262 4.306510 16 C 5.231190 1.352144 3.592019 3.738326 3.486178 17 C 6.261325 3.616212 3.612976 2.746640 3.660311 18 C 2.537975 6.259498 9.979784 4.401053 5.657764 19 C 6.537937 2.333968 2.345313 4.868594 4.525852 20 C 7.406719 4.111131 2.355589 4.135946 4.661855 21 C 5.966401 3.847107 6.114123 4.205383 1.341994 22 C 1.711986 6.009397 10.154749 5.142758 5.875723 23 C 7.498956 3.590223 1.341096 4.994163 5.002418 24 C 3.979066 7.639217 11.139856 5.198662 6.611898 25 C 7.078864 5.399059 6.628484 4.016768 2.090270 26 C 4.702992 8.721968 12.440649 6.559006 7.720947 27 C 4.976369 8.076283 11.088144 4.930564 6.714772 28 C 6.077983 9.999337 13.546725 7.483955 8.742860 29 C 6.294047 9.439398 12.310275 6.100186 7.864721 30 C 6.766938 10.327169 13.492785 7.291210 8.811790 31 C 8.191558 11.717901 14.753004 8.516726 10.049269 32 H 2.766906 2.330128 6.076037 3.305063 4.108261 33 H 3.277013 3.895635 7.443497 2.597957 2.072929 34 H 3.423241 2.313534 6.346253 3.356128 2.059809 35 H 4.383122 4.944006 6.934383 2.536900 5.197689 36 H 4.781948 3.888903 5.444689 3.110557 5.176873 37 H 3.816168 4.586144 7.065964 3.851312 5.940662 38 H 5.211951 4.607662 6.391684 0.977365 2.436196 39 H 6.471853 4.494353 4.497720 2.324759 3.851181 40 H 6.938993 2.570163 2.610111 5.841301 5.230749 41 H 8.362310 5.195050 2.599127 4.755292 5.454300 42 H 5.874388 3.478596 6.141620 4.881665 2.131586 43 H 2.446315 6.819789 11.114003 6.188066 6.701761 44 H 8.011678 6.400025 7.125601 4.610193 3.131577 45 H 4.434183 8.689262 12.674225 7.049108 7.950277 46 H 4.908214 7.465422 10.170647 4.015767 6.081898 47 H 6.776362 10.851857 14.536864 8.518311 9.637234 48 H 7.117676 9.922176 12.433941 6.261924 8.184689 6 7 8 9 10 6 N 0.000000 7 N 5.083120 0.000000 8 N 6.955854 2.254253 0.000000 9 N 7.613003 10.693717 12.676101 0.000000 10 C 3.233505 2.974599 4.502300 10.391403 0.000000 11 C 2.497198 4.451755 5.945261 10.053211 1.562024 12 C 3.583695 2.428933 3.609230 10.439805 1.547222 13 C 4.674604 3.426129 4.419089 11.834911 1.535100 14 C 3.028001 5.383140 7.030937 10.104577 2.553799 15 C 1.298986 4.886161 6.494959 8.873013 2.558805 16 C 5.523692 4.319719 4.706855 12.933671 2.577769 17 C 5.503680 3.704849 4.733973 12.230703 2.548700 18 C 1.377610 5.986206 7.750911 6.865634 4.443983 19 C 6.854545 5.242742 5.260490 14.231017 3.868046 20 C 6.838945 4.734957 5.282059 13.584405 3.844788 21 C 6.052999 2.198880 1.324506 12.272999 3.607384 22 C 2.315187 6.473088 7.943105 7.774678 4.817983 23 C 7.398876 5.390657 5.506873 14.503943 4.333044 24 C 2.454491 6.701832 8.595967 5.395681 5.554772 25 C 6.391861 1.323658 1.353577 11.723895 4.127953 26 C 3.745232 7.861371 9.640513 4.833140 6.836559 27 C 2.830791 6.533290 8.608571 4.833812 5.625963 28 C 4.879842 8.723934 10.568672 3.511103 7.937934 29 C 4.216237 7.543542 9.632585 3.511527 6.917946 30 C 5.073369 8.586217 10.569643 2.592013 7.978500 31 C 6.467943 9.718829 11.706556 1.163400 9.296436 32 H 3.329537 4.966941 6.104005 10.940585 2.143412 33 H 2.963183 2.734487 4.159419 9.466005 2.161065 34 H 4.069886 3.303603 3.920183 11.125856 2.194182 35 H 2.801780 5.291848 7.178172 9.324950 2.833384 36 H 4.066157 5.511246 6.989220 11.071629 2.768737 37 H 3.259737 6.386702 7.989694 10.143695 3.502351 38 H 3.788875 1.916823 4.051674 9.730019 1.934299 39 H 5.278769 3.546292 4.960804 11.531764 2.710462 40 H 7.585198 6.080771 5.819661 15.068856 4.730598 41 H 7.581091 5.308026 5.864922 13.994921 4.714175 42 H 6.407320 3.228072 2.153219 12.881013 4.017581 43 H 3.359279 7.334299 8.686063 7.746511 5.837693 44 H 7.092894 2.103245 2.150449 11.880583 4.961530 45 H 4.109862 8.256071 9.875215 5.633649 7.122894 46 H 2.449961 5.815026 7.973445 5.652643 4.853838 47 H 5.846246 9.661439 11.426772 3.494204 8.913005 48 H 4.844772 7.698212 9.848873 3.495067 7.249613 11 12 13 14 15 11 C 0.000000 12 C 2.546131 0.000000 13 C 2.526841 2.529981 0.000000 14 C 1.531165 3.905938 3.070902 0.000000 15 C 1.505875 2.910420 3.876165 2.487992 0.000000 16 C 3.157497 3.105587 1.395913 3.815354 4.490638 17 C 3.574696 3.638163 1.397121 3.635273 4.922877 18 C 3.676181 4.455436 5.914439 4.281165 2.220998 19 C 4.438753 4.407778 2.451972 4.835187 5.829264 20 C 4.749026 4.804584 2.442790 4.688127 6.175800 21 C 4.910679 2.534159 3.636035 6.129921 5.438985 22 C 3.914229 4.588700 6.198323 4.756344 2.438839 23 C 5.073972 5.089186 2.798054 5.179042 6.532202 24 C 4.942506 5.578270 7.052437 5.335295 3.584867 25 C 5.644585 3.479035 4.241581 6.575336 6.146461 26 C 6.173366 6.702737 8.343004 6.617364 4.731795 27 C 5.223891 5.847284 7.074480 5.374181 4.123358 28 C 7.365410 7.834479 9.448666 7.692125 5.979479 29 C 6.586586 7.113552 8.344589 6.647720 5.509011 30 C 7.548332 8.019348 9.454913 7.710443 6.309725 31 C 8.922725 9.342018 10.754507 9.016398 7.720110 32 H 1.094153 2.815130 2.634263 2.149541 2.107408 33 H 2.795269 1.092978 3.466989 4.149452 2.576852 34 H 2.768068 1.089833 2.827933 4.236741 3.133758 35 H 2.167471 4.190224 3.542687 1.090983 2.748435 36 H 2.172280 4.240136 2.697110 1.092998 3.443008 37 H 2.164225 4.702873 4.012262 1.093131 2.718436 38 H 3.222741 2.410147 2.734046 3.787070 3.751022 39 H 3.766937 3.870467 2.131140 3.654393 4.952023 40 H 5.147593 5.092965 3.427714 5.608368 6.468076 41 H 5.633669 5.711115 3.427792 5.397522 7.034068 42 H 5.104198 2.873735 3.944867 6.409434 5.626427 43 H 4.948114 5.467777 7.200305 5.795713 3.498703 44 H 6.490873 4.462078 5.039353 7.289647 6.981526 45 H 6.360997 6.866917 8.606761 6.930065 4.863348 46 H 4.571434 5.263423 6.235458 4.606374 3.716156 47 H 8.304651 8.729075 10.429447 8.670085 6.875880 48 H 7.049315 7.554420 8.597669 6.972116 6.139265 16 17 18 19 20 16 C 0.000000 17 C 2.371844 0.000000 18 C 6.647206 6.826067 0.000000 19 C 1.385417 2.783671 8.006487 0.000000 20 C 2.759317 1.391765 8.160756 2.425604 0.000000 21 C 3.785040 4.310314 6.825157 4.547345 4.999567 22 C 6.663261 7.302288 1.373763 8.016000 8.568130 23 C 2.368715 2.386284 8.655070 1.387043 1.386327 24 C 7.923133 7.808124 1.470180 9.274288 9.176498 25 C 4.915605 4.344389 7.247079 5.589454 5.079857 26 C 9.131540 9.162827 2.511200 10.497789 10.528676 27 C 8.130579 7.596348 2.482454 9.431031 8.966356 28 C 10.329083 10.159082 3.780550 11.687577 11.537625 29 C 9.451883 8.765274 3.762537 10.735342 10.124946 30 C 10.478629 9.986763 4.273651 11.801440 11.360289 31 C 11.824482 11.204900 5.702244 13.132800 12.568636 32 H 2.737284 3.858501 4.307721 3.969249 4.825877 33 H 4.139929 4.492851 3.629728 5.471949 5.749410 34 H 2.892411 4.121075 4.797812 4.168535 5.115487 35 H 4.550732 3.846162 4.099151 5.569065 4.994295 36 H 3.348518 3.010744 5.348154 4.130611 3.849906 37 H 4.528715 4.637496 4.296988 5.490959 5.580762 38 H 4.023961 2.901187 4.937073 5.079016 4.221981 39 H 3.352716 1.084092 6.620324 3.867705 2.148145 40 H 2.152951 3.867044 8.656494 1.083432 3.411913 41 H 3.843385 2.165746 8.929794 3.401600 1.084146 42 H 3.717871 4.803845 7.100658 4.408545 5.372587 43 H 7.582009 8.342005 2.220450 8.923825 9.594421 44 H 5.802108 4.895010 7.949242 6.372868 5.537351 45 H 9.251002 9.551242 2.745774 10.620592 10.892041 46 H 7.373843 6.642468 2.670394 8.628295 7.999588 47 H 11.257166 11.186425 4.655759 12.624886 12.564128 48 H 9.794811 8.851067 4.629864 11.023014 10.176810 21 22 23 24 25 21 C 0.000000 22 C 6.879532 0.000000 23 C 5.080882 8.855349 0.000000 24 C 7.815771 2.538672 9.810511 0.000000 25 C 2.091032 7.664908 5.637018 7.937330 0.000000 26 C 8.848590 3.026717 11.109586 1.403730 9.043402 27 C 7.991498 3.777285 9.775406 1.403171 7.759463 28 C 9.886908 4.410423 12.215580 2.425902 9.868066 29 C 9.124804 4.959448 11.010334 2.426787 8.701113 30 C 10.017089 5.219223 12.176260 2.803670 9.716560 31 C 11.242545 6.624200 13.447169 4.232282 10.792130 32 H 4.951784 4.211219 4.843857 5.688443 6.039107 33 H 3.197751 3.827498 6.132207 4.657703 3.870983 34 H 2.647139 4.618272 5.107025 6.061623 4.137954 35 H 6.410458 4.870467 5.727575 4.903480 6.526743 36 H 6.155584 5.780222 4.316917 6.400019 6.583997 37 H 7.010853 4.630901 5.933809 5.358030 7.593408 38 H 3.676631 5.672723 5.125898 5.629794 3.138255 39 H 4.688071 7.287367 3.372923 7.433345 4.277768 40 H 5.061989 8.515255 2.162763 9.988068 6.340833 41 H 5.780802 9.440835 2.145561 9.849365 5.542471 42 H 1.081149 6.948424 5.177872 8.206377 3.150656 43 H 7.617260 1.080637 9.826719 2.948816 8.472796 44 H 3.136771 8.482228 6.228183 8.498124 1.081491 45 H 8.992782 2.729922 11.351024 2.165692 9.414723 46 H 7.399588 4.042940 8.874226 2.147283 7.062411 47 H 10.732517 5.069507 13.203699 3.408762 10.773942 48 H 9.458510 5.901325 11.165861 3.409972 8.809914 26 27 28 29 30 26 C 0.000000 27 C 2.414803 0.000000 28 C 1.385002 2.789019 0.000000 29 C 2.790239 1.385880 2.427768 0.000000 30 C 2.412590 2.411734 1.403225 1.402091 0.000000 31 C 3.718269 3.718399 2.452903 2.452790 1.428613 32 H 6.809279 6.142466 8.077531 7.521881 8.394522 33 H 5.725172 4.985224 6.831285 6.222089 7.050721 34 H 7.079858 6.532716 8.301971 7.839216 8.643048 35 H 6.246785 4.686409 7.187015 5.874620 7.032414 36 H 7.698856 6.364409 8.758424 7.606236 8.723065 37 H 6.526397 5.541148 7.622865 6.794458 7.744680 38 H 6.945811 5.298837 7.803582 6.374584 7.559275 39 H 8.817690 7.042468 9.706117 8.118953 9.400013 40 H 11.152717 10.253135 12.391384 11.584901 12.595071 41 H 11.227297 9.508298 12.163394 10.589180 11.877958 42 H 9.170804 8.542270 10.289253 9.731352 10.549756 43 H 2.919072 4.323928 4.255589 5.324445 5.300689 44 H 9.602548 8.170488 10.314866 8.990434 10.037895 45 H 1.084877 3.405015 2.130056 3.875018 3.388731 46 H 3.393634 1.084093 3.873045 2.146868 3.397755 47 H 2.146571 3.873738 1.084725 3.410540 2.159862 48 H 3.875090 2.148251 3.410697 1.084858 2.158717 31 32 33 34 35 31 C 0.000000 32 H 9.794797 0.000000 33 H 8.368860 3.251420 0.000000 34 H 10.004624 2.606596 1.778855 0.000000 35 H 8.274044 3.059397 4.265661 4.749030 0.000000 36 H 10.002560 2.496536 4.716765 4.527105 1.776049 37 H 9.053700 2.474163 4.853910 4.877820 1.774121 38 H 8.727262 4.034367 2.601168 3.460571 3.491783 39 H 10.549410 4.319171 4.530643 4.580264 3.546186 40 H 13.953177 4.493492 6.149445 4.649870 6.438006 41 H 13.023432 5.805863 6.602416 6.114914 5.556390 42 H 11.821236 4.916772 3.579857 2.547109 6.846585 43 H 6.635065 5.143309 4.669134 5.400807 5.926373 44 H 11.016241 6.969972 4.766073 5.190165 7.121088 45 H 4.581004 6.842313 5.905036 7.082868 6.719285 46 H 4.596725 5.576024 4.524220 6.043593 3.815968 47 H 2.676161 8.954835 7.706499 9.131395 8.210636 48 H 2.676113 8.050763 6.728488 8.373855 6.083835 36 37 38 39 40 36 H 0.000000 37 H 1.772173 0.000000 38 H 3.991076 4.821700 0.000000 39 H 3.172516 4.712770 2.413250 0.000000 40 H 4.931590 6.133480 6.057613 4.951044 0.000000 41 H 4.522502 6.289515 4.769820 2.498457 4.300629 42 H 6.422230 7.188688 4.508003 5.357725 4.705075 43 H 6.814427 5.589887 6.668734 8.348536 9.354910 44 H 7.268083 8.338954 3.662360 4.662461 7.159563 45 H 8.015539 6.751248 7.458278 9.318157 11.186540 46 H 5.525931 4.914599 4.411837 6.032461 9.502754 47 H 9.747540 8.543275 8.825238 10.760257 13.290619 48 H 7.846961 7.198089 6.475706 8.098922 11.930414 41 42 43 44 45 41 H 0.000000 42 H 6.243585 0.000000 43 H 10.486307 7.613191 0.000000 44 H 5.810929 4.167848 9.292342 0.000000 45 H 11.662718 9.192354 2.254161 10.056374 0.000000 46 H 8.494182 8.013384 4.796645 7.449040 4.298292 47 H 13.212024 11.087316 4.702828 11.227272 2.451782 48 H 10.536449 10.153496 6.346713 8.981598 4.959845 46 47 48 46 H 0.000000 47 H 4.957769 0.000000 48 H 2.479237 4.306649 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738167 0.0624212 0.0595022 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5279211833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000016 -0.000231 0.000125 Rot= 1.000000 -0.000187 -0.000019 0.000025 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2424 916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2888 1263. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941521 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033078 -0.000001239 -0.000039646 2 9 -0.000001165 -0.000000618 -0.000003743 3 9 0.000034549 0.000004512 0.000016224 4 8 0.000047099 0.000010070 -0.000003663 5 7 0.000058579 -0.000028555 0.000025101 6 7 0.000028791 0.000006330 -0.000006786 7 7 0.000021626 -0.000009211 -0.000027283 8 7 0.000030372 -0.000029038 0.000008664 9 7 -0.000004526 0.000003944 -0.000006069 10 6 -0.000026703 0.000018577 0.000018356 11 6 -0.000000226 -0.000031324 -0.000010295 12 6 -0.000011240 0.000026741 0.000014470 13 6 -0.000004678 0.000010941 -0.000062733 14 6 0.000003509 -0.000024326 -0.000035771 15 6 -0.000003165 -0.000010755 0.000072380 16 6 -0.000060225 -0.000018363 0.000033331 17 6 0.000003133 -0.000000755 0.000007215 18 6 -0.000065493 -0.000019796 -0.000019879 19 6 0.000073815 0.000002961 0.000053440 20 6 -0.000017794 -0.000006679 0.000019656 21 6 -0.000060434 0.000012104 -0.000010151 22 6 0.000046876 0.000009404 0.000018205 23 6 -0.000043486 0.000012963 -0.000076190 24 6 0.000038105 0.000004313 0.000015305 25 6 -0.000042332 0.000017851 0.000040566 26 6 0.000023271 0.000001310 0.000006248 27 6 -0.000002070 0.000019264 -0.000068660 28 6 -0.000018525 -0.000016977 0.000037691 29 6 -0.000013545 -0.000006970 0.000021774 30 6 0.000005491 0.000014478 -0.000043035 31 6 -0.000008001 -0.000006285 0.000020352 32 1 0.000010162 0.000006456 -0.000002475 33 1 0.000002634 -0.000010300 -0.000010260 34 1 0.000001336 0.000007297 -0.000003204 35 1 0.000000459 0.000008266 0.000003550 36 1 0.000006868 0.000008625 0.000003175 37 1 -0.000009161 0.000007804 -0.000000341 38 1 -0.000022982 -0.000000754 -0.000000980 39 1 0.000008557 0.000004397 0.000008529 40 1 -0.000012693 -0.000004041 -0.000005440 41 1 -0.000007214 0.000004452 -0.000004110 42 1 0.000005167 0.000008642 0.000006612 43 1 0.000008997 -0.000006686 -0.000006557 44 1 0.000006197 -0.000003281 0.000003650 45 1 -0.000006921 -0.000001183 -0.000003725 46 1 0.000006907 0.000000597 0.000007363 47 1 0.000006296 -0.000000739 0.000000187 48 1 -0.000003138 0.000005579 -0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076190 RMS 0.000024014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047439 RMS 0.000011485 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= -1.97D-07 DEPred=-1.25D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.91D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00237 0.00347 0.00430 0.00713 Eigenvalues --- 0.00750 0.00977 0.01282 0.01456 0.01501 Eigenvalues --- 0.01772 0.01782 0.01852 0.02008 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02176 0.02187 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02405 0.02467 0.02505 0.02921 0.03382 Eigenvalues --- 0.03872 0.04821 0.04856 0.04981 0.05360 Eigenvalues --- 0.05597 0.05632 0.05679 0.05873 0.06015 Eigenvalues --- 0.06728 0.07829 0.08689 0.09404 0.12920 Eigenvalues --- 0.15038 0.15856 0.15984 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16057 0.16119 0.16160 0.16390 0.17053 Eigenvalues --- 0.17595 0.18930 0.19237 0.22029 0.22184 Eigenvalues --- 0.22621 0.22893 0.23512 0.23994 0.24053 Eigenvalues --- 0.24338 0.24710 0.24846 0.24988 0.25011 Eigenvalues --- 0.25022 0.25337 0.25799 0.26019 0.26502 Eigenvalues --- 0.27451 0.28233 0.28382 0.29231 0.31210 Eigenvalues --- 0.31700 0.32219 0.33247 0.33800 0.34439 Eigenvalues --- 0.34489 0.34501 0.34636 0.34792 0.35136 Eigenvalues --- 0.35397 0.35400 0.35452 0.35481 0.35518 Eigenvalues --- 0.35544 0.35610 0.35858 0.35924 0.36149 Eigenvalues --- 0.36664 0.40712 0.41568 0.42059 0.42324 Eigenvalues --- 0.42752 0.43119 0.44676 0.45329 0.46295 Eigenvalues --- 0.46498 0.46673 0.47380 0.47515 0.47581 Eigenvalues --- 0.48073 0.48425 0.49120 0.51973 0.52580 Eigenvalues --- 0.53396 0.54251 0.56101 0.59066 0.61868 Eigenvalues --- 0.63987 0.78862 1.27134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.50463161D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61949 0.40443 -1.02392 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00806769 RMS(Int)= 0.00003118 Iteration 2 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30718 -0.00003 -0.00014 -0.00007 -0.00021 3.30697 R2 3.23518 0.00003 -0.00008 0.00008 -0.00000 3.23518 R3 2.55518 -0.00000 -0.00003 -0.00001 -0.00004 2.55514 R4 2.53430 -0.00004 0.00012 -0.00006 0.00007 2.53437 R5 2.65682 0.00002 0.00005 0.00003 0.00007 2.65690 R6 1.84695 0.00000 0.00002 0.00000 0.00003 1.84698 R7 2.55381 0.00001 0.00006 0.00001 0.00007 2.55387 R8 2.73995 -0.00003 0.00008 -0.00005 0.00004 2.73999 R9 2.53600 0.00003 -0.00009 0.00004 -0.00005 2.53595 R10 2.45473 0.00002 -0.00002 0.00002 0.00000 2.45473 R11 2.60331 -0.00003 0.00004 -0.00005 -0.00001 2.60330 R12 2.50135 0.00002 -0.00001 0.00002 0.00001 2.50136 R13 2.50295 -0.00003 0.00005 -0.00004 0.00001 2.50296 R14 2.55789 -0.00002 -0.00002 -0.00003 -0.00006 2.55783 R15 2.19851 -0.00000 -0.00002 -0.00000 -0.00002 2.19848 R16 2.95180 0.00003 -0.00015 0.00008 -0.00007 2.95173 R17 2.92383 0.00001 -0.00003 0.00001 -0.00003 2.92380 R18 2.90092 0.00003 0.00000 0.00003 0.00003 2.90095 R19 2.89348 0.00002 0.00001 0.00002 0.00003 2.89352 R20 2.84569 0.00001 0.00001 0.00003 0.00003 2.84572 R21 2.06765 -0.00001 0.00002 -0.00001 0.00001 2.06766 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05949 -0.00001 0.00004 -0.00001 0.00003 2.05951 R24 2.63789 0.00004 0.00001 0.00005 0.00007 2.63796 R25 2.64018 -0.00001 -0.00004 -0.00003 -0.00007 2.64011 R26 2.06166 -0.00000 -0.00000 -0.00001 -0.00001 2.06164 R27 2.06547 -0.00001 0.00003 -0.00002 0.00002 2.06548 R28 2.06572 -0.00001 0.00002 -0.00001 0.00000 2.06572 R29 2.61806 -0.00004 0.00007 -0.00006 0.00000 2.61806 R30 2.63005 0.00001 0.00002 0.00002 0.00005 2.63010 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59604 0.00000 0.00004 0.00001 0.00004 2.59608 R33 2.77824 0.00003 0.00002 0.00005 0.00007 2.77830 R34 2.62113 0.00005 -0.00008 0.00007 -0.00001 2.62112 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61978 -0.00002 -0.00002 -0.00003 -0.00005 2.61973 R37 2.04874 0.00001 -0.00002 0.00001 -0.00001 2.04873 R38 2.04308 -0.00000 0.00002 -0.00000 0.00002 2.04309 R39 2.04211 0.00000 -0.00004 0.00000 -0.00004 2.04207 R40 2.65267 0.00000 0.00004 -0.00001 0.00003 2.65270 R41 2.65161 0.00004 -0.00004 0.00004 0.00000 2.65161 R42 2.04372 -0.00000 0.00001 -0.00000 0.00001 2.04373 R43 2.61727 -0.00002 -0.00002 -0.00002 -0.00005 2.61723 R44 2.05012 -0.00000 0.00003 -0.00000 0.00002 2.05014 R45 2.61893 -0.00002 0.00003 -0.00002 0.00001 2.61894 R46 2.04864 -0.00001 -0.00000 -0.00001 -0.00002 2.04862 R47 2.65171 0.00003 -0.00004 0.00004 0.00000 2.65171 R48 2.04983 0.00001 0.00000 0.00001 0.00001 2.04984 R49 2.64957 0.00001 -0.00005 0.00000 -0.00005 2.64952 R50 2.05008 0.00001 -0.00000 0.00002 0.00001 2.05010 R51 2.69969 -0.00002 0.00004 -0.00002 0.00002 2.69971 A1 1.56316 0.00000 0.00003 0.00001 0.00004 1.56320 A2 1.86983 -0.00002 0.00015 -0.00014 0.00000 1.86984 A3 2.09784 0.00001 -0.00008 0.00006 -0.00002 2.09782 A4 1.91026 -0.00000 0.00001 -0.00000 0.00001 1.91027 A5 2.27474 -0.00000 0.00007 -0.00006 0.00001 2.27476 A6 1.95686 -0.00000 0.00006 -0.00001 0.00005 1.95691 A7 1.79369 -0.00002 0.00003 -0.00002 0.00001 1.79370 A8 1.79178 0.00001 0.00006 0.00002 0.00008 1.79186 A9 1.87363 -0.00000 0.00001 -0.00003 -0.00002 1.87360 A10 1.90516 -0.00001 0.00008 -0.00012 -0.00004 1.90512 A11 1.93142 0.00000 -0.00005 0.00004 -0.00002 1.93140 A12 1.91893 0.00000 0.00005 0.00004 0.00009 1.91902 A13 1.90840 -0.00000 0.00008 -0.00001 0.00006 1.90846 A14 1.92562 0.00001 -0.00015 0.00008 -0.00007 1.92555 A15 1.94253 -0.00000 -0.00004 0.00000 -0.00004 1.94249 A16 1.97262 -0.00000 0.00016 -0.00004 0.00012 1.97274 A17 1.85460 -0.00000 0.00012 -0.00004 0.00009 1.85469 A18 1.92004 0.00000 0.00010 -0.00000 0.00010 1.92014 A19 1.89863 0.00000 -0.00016 0.00007 -0.00009 1.89854 A20 1.87159 -0.00000 -0.00020 0.00001 -0.00019 1.87140 A21 1.94731 -0.00001 0.00010 -0.00005 0.00005 1.94736 A22 1.89185 0.00001 -0.00009 0.00008 -0.00002 1.89183 A23 1.87705 -0.00001 0.00001 -0.00004 -0.00003 1.87702 A24 1.89634 -0.00001 0.00012 -0.00009 0.00003 1.89637 A25 1.94502 0.00001 -0.00011 0.00006 -0.00005 1.94497 A26 1.90524 0.00000 -0.00003 0.00004 0.00001 1.90525 A27 2.14832 -0.00001 -0.00005 -0.00004 -0.00009 2.14822 A28 2.10592 0.00000 0.00002 0.00002 0.00004 2.10597 A29 2.02894 0.00001 0.00003 0.00002 0.00005 2.02899 A30 1.92641 -0.00001 0.00003 -0.00005 -0.00001 1.92640 A31 1.93098 -0.00001 -0.00001 -0.00003 -0.00004 1.93094 A32 1.91972 -0.00000 0.00007 -0.00002 0.00005 1.91976 A33 1.89932 0.00001 -0.00005 0.00003 -0.00002 1.89929 A34 1.89611 0.00001 -0.00002 0.00005 0.00003 1.89614 A35 1.89050 0.00000 -0.00001 0.00002 0.00001 1.89051 A36 1.98162 0.00001 -0.00001 0.00001 -0.00000 1.98161 A37 2.10792 0.00003 -0.00026 0.00011 -0.00015 2.10776 A38 2.19326 -0.00003 0.00028 -0.00012 0.00016 2.19342 A39 2.08310 0.00001 0.00003 -0.00000 0.00003 2.08313 A40 2.04168 0.00000 -0.00000 0.00003 0.00003 2.04171 A41 2.15840 -0.00001 -0.00003 -0.00003 -0.00006 2.15835 A42 2.13460 0.00000 -0.00002 0.00000 -0.00001 2.13459 A43 2.05666 -0.00001 0.00002 -0.00004 -0.00001 2.05664 A44 2.09189 0.00001 -0.00001 0.00003 0.00003 2.09192 A45 1.99998 0.00001 -0.00012 0.00004 -0.00008 1.99990 A46 2.07736 0.00001 -0.00007 0.00003 -0.00004 2.07732 A47 2.20584 -0.00002 0.00019 -0.00007 0.00012 2.20596 A48 2.04869 0.00001 -0.00003 0.00002 -0.00000 2.04868 A49 2.11023 0.00001 -0.00010 0.00007 -0.00003 2.11020 A50 2.12426 -0.00002 0.00013 -0.00009 0.00004 2.12430 A51 2.06649 -0.00000 -0.00002 -0.00001 -0.00002 2.06646 A52 2.12108 0.00001 -0.00002 0.00002 -0.00000 2.12108 A53 2.09562 -0.00000 0.00004 -0.00001 0.00003 2.09564 A54 1.92711 -0.00000 -0.00003 -0.00001 -0.00004 1.92706 A55 2.14404 0.00001 0.00008 0.00002 0.00010 2.14414 A56 2.21202 -0.00001 -0.00004 -0.00001 -0.00005 2.21196 A57 1.92313 -0.00002 0.00004 -0.00005 -0.00001 1.92312 A58 2.10559 0.00002 -0.00020 0.00005 -0.00015 2.10544 A59 2.25447 0.00000 0.00016 -0.00000 0.00016 2.25463 A60 2.06910 -0.00001 -0.00001 -0.00003 -0.00004 2.06906 A61 2.08484 0.00001 -0.00005 0.00004 -0.00001 2.08484 A62 2.12924 0.00000 0.00006 -0.00001 0.00005 2.12929 A63 2.12560 -0.00003 0.00022 -0.00006 0.00015 2.12575 A64 2.08584 0.00001 -0.00005 0.00002 -0.00003 2.08580 A65 2.07175 0.00002 -0.00016 0.00004 -0.00012 2.07163 A66 2.00191 0.00001 -0.00006 0.00001 -0.00005 2.00186 A67 2.12304 -0.00001 0.00007 -0.00005 0.00003 2.12306 A68 2.15823 0.00000 -0.00001 0.00004 0.00003 2.15826 A69 2.10995 -0.00001 0.00005 -0.00001 0.00004 2.10999 A70 2.10197 -0.00000 0.00026 -0.00004 0.00021 2.10218 A71 2.07126 0.00001 -0.00030 0.00006 -0.00025 2.07101 A72 2.11084 -0.00002 0.00011 -0.00005 0.00006 2.11090 A73 2.07384 0.00000 -0.00001 -0.00000 -0.00001 2.07382 A74 2.09851 0.00001 -0.00010 0.00005 -0.00005 2.09846 A75 2.09138 -0.00001 0.00010 -0.00002 0.00008 2.09146 A76 2.09846 0.00001 -0.00009 0.00003 -0.00006 2.09840 A77 2.09334 0.00000 -0.00000 -0.00002 -0.00002 2.09332 A78 2.09048 0.00000 0.00004 0.00001 0.00005 2.09053 A79 2.09975 -0.00000 -0.00006 -0.00001 -0.00007 2.09968 A80 2.09296 0.00000 0.00003 -0.00001 0.00002 2.09298 A81 2.09196 0.00001 -0.00013 0.00002 -0.00011 2.09185 A82 2.09500 -0.00001 0.00009 -0.00002 0.00007 2.09506 A83 2.09622 0.00000 0.00004 0.00001 0.00004 2.09627 A84 3.14135 0.00002 -0.00010 0.00010 0.00001 3.14135 A85 3.14138 -0.00000 0.00010 -0.00003 0.00006 3.14145 D1 0.00677 0.00000 -0.00002 0.00004 0.00002 0.00679 D2 3.11990 0.00000 0.00011 0.00008 0.00019 3.12009 D3 -0.00386 -0.00000 0.00026 -0.00005 0.00021 -0.00365 D4 3.13599 0.00000 0.00157 0.00004 0.00162 3.13760 D5 -2.80256 -0.00001 0.00109 -0.00106 0.00003 -2.80253 D6 -0.72321 -0.00001 0.00119 -0.00110 0.00010 -0.72311 D7 1.39923 -0.00001 0.00102 -0.00105 -0.00003 1.39921 D8 3.11490 -0.00000 -0.00017 0.00011 -0.00006 3.11484 D9 -0.00151 0.00000 0.00001 0.00006 0.00007 -0.00144 D10 -0.98137 0.00001 -0.00047 0.00065 0.00018 -0.98119 D11 1.10602 -0.00000 -0.00032 0.00056 0.00024 1.10626 D12 -3.11939 0.00000 -0.00040 0.00063 0.00023 -3.11916 D13 2.12907 -0.00000 -0.00070 0.00071 0.00001 2.12908 D14 -2.06672 -0.00001 -0.00055 0.00062 0.00007 -2.06665 D15 -0.00895 -0.00001 -0.00063 0.00069 0.00006 -0.00889 D16 -0.00342 -0.00001 -0.00005 -0.00010 -0.00015 -0.00358 D17 -3.13864 0.00000 0.00004 0.00000 0.00004 -3.13860 D18 -3.11646 0.00000 0.00016 -0.00016 -0.00000 -3.11646 D19 0.03151 0.00001 0.00025 -0.00006 0.00019 0.03170 D20 -0.00765 -0.00000 -0.00022 -0.00002 -0.00024 -0.00789 D21 -3.11914 -0.00000 -0.00035 -0.00006 -0.00042 -3.11956 D22 0.00466 -0.00000 0.00043 -0.00003 0.00041 0.00507 D23 -3.13515 -0.00000 -0.00043 -0.00002 -0.00044 -3.13559 D24 0.00605 -0.00000 0.00003 0.00000 0.00003 0.00609 D25 -3.14013 -0.00000 -0.00004 -0.00002 -0.00005 -3.14018 D26 0.00661 0.00001 0.00007 0.00010 0.00016 0.00677 D27 3.14151 -0.00000 -0.00003 -0.00001 -0.00004 3.14147 D28 -0.00804 -0.00000 -0.00006 -0.00006 -0.00012 -0.00817 D29 3.13824 -0.00000 0.00001 -0.00004 -0.00003 3.13821 D30 -0.92339 -0.00000 0.00060 -0.00030 0.00030 -0.92309 D31 1.24751 -0.00000 0.00082 -0.00033 0.00049 1.24800 D32 -2.98769 -0.00001 0.00074 -0.00036 0.00038 -2.98731 D33 -2.99387 0.00001 0.00048 -0.00017 0.00031 -2.99356 D34 -0.82297 0.00001 0.00070 -0.00020 0.00050 -0.82247 D35 1.22502 0.00000 0.00062 -0.00023 0.00039 1.22541 D36 1.17271 -0.00000 0.00058 -0.00028 0.00030 1.17301 D37 -2.93958 -0.00000 0.00080 -0.00031 0.00049 -2.93908 D38 -0.89159 -0.00001 0.00072 -0.00034 0.00038 -0.89121 D39 1.15625 0.00001 -0.00039 0.00037 -0.00002 1.15624 D40 -0.92848 0.00000 -0.00041 0.00037 -0.00005 -0.92853 D41 -3.02839 0.00000 -0.00039 0.00034 -0.00005 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-3.11864 0.00000 -0.00004 0.00038 0.00033 -3.11831 D61 1.06128 0.00000 0.00001 0.00039 0.00040 1.06169 D62 -1.02664 0.00000 -0.00000 0.00039 0.00039 -1.02625 D63 1.93374 -0.00000 0.00133 -0.00077 0.00056 1.93430 D64 -1.23997 -0.00000 0.00147 -0.00072 0.00075 -1.23922 D65 -2.16631 -0.00001 0.00147 -0.00080 0.00067 -2.16564 D66 0.94316 -0.00001 0.00161 -0.00076 0.00086 0.94402 D67 -0.10423 0.00000 0.00122 -0.00071 0.00050 -0.10373 D68 3.00524 0.00000 0.00136 -0.00067 0.00070 3.00593 D69 -0.00104 0.00000 -0.00009 -0.00002 -0.00012 -0.00116 D70 3.14154 -0.00000 -0.00020 0.00002 -0.00018 3.14136 D71 3.13565 0.00000 0.00014 -0.00007 0.00007 3.13572 D72 -0.00495 0.00000 0.00004 -0.00003 0.00001 -0.00495 D73 3.14106 0.00000 0.00017 -0.00002 0.00015 3.14121 D74 0.00780 0.00000 0.00020 -0.00003 0.00017 0.00797 D75 0.00424 -0.00000 -0.00006 0.00003 -0.00003 0.00421 D76 -3.12902 -0.00000 -0.00003 0.00002 -0.00001 -3.12903 D77 -3.13849 -0.00000 -0.00010 0.00005 -0.00005 -3.13854 D78 0.00314 -0.00000 -0.00009 0.00003 -0.00006 0.00308 D79 0.00213 -0.00000 -0.00000 0.00001 0.00001 0.00214 D80 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D81 -0.00083 0.00000 0.00004 -0.00000 0.00004 -0.00079 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D83 3.13226 0.00000 0.00002 0.00000 0.00002 3.13228 D84 -0.00787 0.00000 -0.00002 -0.00001 -0.00003 -0.00790 D85 0.00052 0.00000 -0.00044 0.00005 -0.00039 0.00014 D86 -3.13913 -0.00000 -0.00190 -0.00005 -0.00195 -3.14108 D87 3.14018 0.00000 0.00049 0.00005 0.00054 3.14072 D88 0.00052 -0.00000 -0.00096 -0.00006 -0.00102 -0.00050 D89 -3.07947 -0.00001 -0.01427 -0.00014 -0.01441 -3.09388 D90 0.06266 -0.00001 -0.01416 -0.00015 -0.01432 0.04834 D91 0.06414 -0.00000 -0.01524 -0.00013 -0.01537 0.04877 D92 -3.07692 -0.00000 -0.01514 -0.00014 -0.01528 -3.09220 D93 -3.14145 -0.00000 0.00004 -0.00000 0.00004 -3.14141 D94 0.00164 0.00000 -0.00001 0.00001 0.00000 0.00164 D95 0.00011 -0.00000 0.00003 0.00002 0.00004 0.00015 D96 -3.13999 0.00000 -0.00003 0.00004 0.00001 -3.13998 D97 3.14084 0.00000 -0.00006 0.00000 -0.00006 3.14078 D98 -0.00226 0.00000 -0.00001 -0.00002 -0.00002 -0.00228 D99 -0.00219 0.00000 -0.00002 0.00001 -0.00001 -0.00220 D100 3.13790 0.00000 0.00003 -0.00001 0.00002 3.13792 D101 -3.13845 -0.00000 -0.00075 -0.00001 -0.00076 -3.13921 D102 0.00778 -0.00000 -0.00182 -0.00004 -0.00185 0.00593 D103 0.00262 -0.00000 -0.00085 -0.00000 -0.00085 0.00176 D104 -3.13434 -0.00000 -0.00192 -0.00002 -0.00195 -3.13629 D105 3.13905 0.00000 0.00059 0.00002 0.00061 3.13966 D106 -0.00091 0.00000 0.00043 0.00000 0.00044 -0.00047 D107 -0.00202 0.00000 0.00069 0.00001 0.00070 -0.00133 D108 3.14120 -0.00000 0.00054 -0.00001 0.00053 -3.14146 D109 -0.00142 0.00000 0.00044 -0.00000 0.00044 -0.00098 D110 -3.14079 -0.00000 -0.00011 -0.00001 -0.00012 -3.14091 D111 3.13562 0.00000 0.00149 0.00002 0.00151 3.13713 D112 -0.00376 0.00000 0.00094 0.00001 0.00095 -0.00280 D113 0.00024 -0.00000 -0.00011 -0.00001 -0.00012 0.00012 D114 -3.14041 -0.00000 -0.00027 -0.00002 -0.00029 -3.14070 D115 3.14018 0.00000 0.00004 0.00001 0.00005 3.14023 D116 -0.00048 0.00000 -0.00012 0.00000 -0.00011 -0.00059 D117 -0.00041 0.00000 0.00015 0.00000 0.00015 -0.00025 D118 -3.14127 -0.00000 -0.00013 -0.00000 -0.00013 -3.14140 D119 3.13897 0.00000 0.00070 0.00001 0.00071 3.13968 D120 -0.00189 0.00000 0.00042 0.00001 0.00042 -0.00147 D121 0.00099 0.00000 -0.00031 0.00000 -0.00031 0.00068 D122 -3.14133 0.00000 -0.00003 0.00001 -0.00002 -3.14136 D123 -3.14153 0.00000 -0.00015 0.00001 -0.00014 3.14151 D124 -0.00067 0.00000 0.00013 0.00001 0.00014 -0.00053 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.053786 0.000006 NO RMS Displacement 0.008070 0.000004 NO Predicted change in Energy=-1.773792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751494 -1.722061 2.564918 2 9 0 -3.568678 -1.136357 1.735858 3 9 0 -7.012407 -1.111305 -1.431567 4 8 0 -0.873066 0.280436 -1.262493 5 7 0 -2.124259 2.041777 0.720432 6 7 0 1.548526 -1.019532 0.233267 7 7 0 -1.815120 2.738810 -0.395363 8 7 0 -3.472112 3.767509 0.734920 9 7 0 8.652114 0.951830 -1.666724 10 6 0 -1.560570 -0.213844 -0.140097 11 6 0 -0.888174 -1.565772 0.259875 12 6 0 -1.434872 0.801931 1.020184 13 6 0 -3.038230 -0.460350 -0.475268 14 6 0 -0.808305 -2.521670 -0.933608 15 6 0 0.477216 -1.387022 0.869360 16 6 0 -3.968997 -0.905112 0.465226 17 6 0 -3.520105 -0.249107 -1.769492 18 6 0 2.651037 -0.972376 1.057915 19 6 0 -5.304915 -1.131181 0.176088 20 6 0 -4.852398 -0.462142 -2.111092 21 6 0 -3.112939 2.666833 1.378222 22 6 0 2.404027 -1.322975 2.363040 23 6 0 -5.723770 -0.900145 -1.125856 24 6 0 3.946578 -0.565875 0.494123 25 6 0 -2.653794 3.761547 -0.343231 26 6 0 5.118049 -0.551825 1.267406 27 6 0 4.023505 -0.179123 -0.852502 28 6 0 6.328298 -0.162770 0.717772 29 6 0 5.228773 0.211693 -1.413990 30 6 0 6.391139 0.222585 -0.630039 31 6 0 7.637252 0.624472 -1.201578 32 1 0 -1.529158 -2.011935 1.026205 33 1 0 -0.376360 1.024944 1.176451 34 1 0 -1.857209 0.406137 1.943626 35 1 0 -0.154990 -2.111973 -1.705331 36 1 0 -1.800176 -2.686385 -1.362238 37 1 0 -0.407876 -3.487024 -0.613159 38 1 0 -1.068499 1.236228 -1.321980 39 1 0 -2.816409 0.085071 -2.523413 40 1 0 -5.989644 -1.474903 0.942133 41 1 0 -5.212786 -0.294720 -3.119780 42 1 0 -3.527200 2.295224 2.305150 43 1 0 3.087314 -1.367456 3.199025 44 1 0 -2.665977 4.524918 -1.109226 45 1 0 5.092039 -0.850028 2.310182 46 1 0 3.120014 -0.189094 -1.451538 47 1 0 7.227071 -0.156557 1.325067 48 1 0 5.276147 0.509491 -2.456104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437823 0.000000 3 F 8.753460 4.678940 0.000000 4 O 4.615005 4.273609 6.297383 0.000000 5 N 5.083164 3.635652 6.202178 2.932541 0.000000 6 N 2.562304 5.334529 8.721792 3.129109 4.806068 7 N 5.937183 4.757519 6.550488 2.771819 1.351451 8 N 7.164015 5.005907 6.405481 4.785852 2.189765 9 N 9.352876 12.856355 15.801552 9.557365 11.091290 10 C 3.864902 2.898747 5.674139 1.405969 2.479128 11 C 2.833049 3.089988 6.369752 2.392973 3.841149 12 C 3.679257 2.970232 6.385958 2.407945 1.449939 13 C 5.019626 2.372222 4.139122 2.420005 2.919876 14 C 3.913059 4.082255 6.381847 2.822084 5.029177 15 C 1.749971 4.145227 7.839944 3.024645 4.306566 16 C 5.230598 1.352123 3.592030 3.738359 3.486021 17 C 6.261251 3.616221 3.612997 2.746685 3.660090 18 C 2.537981 6.258702 9.979928 4.401492 5.657072 19 C 6.537257 2.333973 2.345310 4.868621 4.525543 20 C 7.406488 4.111147 2.355590 4.136016 4.661532 21 C 5.966949 3.847058 6.113517 4.205389 1.341966 22 C 1.711984 6.008443 10.154461 5.143419 5.875806 23 C 7.498426 3.590212 1.341131 4.994174 5.002015 24 C 3.979136 7.638483 11.140248 5.199126 6.611061 25 C 7.079779 5.398989 6.627720 4.016736 2.090310 26 C 4.703168 8.718965 12.439671 6.556409 7.712132 27 C 4.976492 8.078189 11.090339 4.935149 6.723207 28 C 6.078164 9.996724 13.545987 7.481813 8.735316 29 C 6.294214 9.441076 12.312477 6.104106 7.872232 30 C 6.767200 10.326769 13.493582 7.291915 8.811654 31 C 8.191848 11.717590 14.753925 8.517487 10.049377 32 H 2.766412 2.330212 6.076002 3.305082 4.108555 33 H 3.278098 3.895517 7.443281 2.597972 2.072934 34 H 3.423530 2.313348 6.345913 3.356119 2.059815 35 H 4.382781 4.944378 6.935448 2.536801 5.197690 36 H 4.781579 3.889523 5.445460 3.109905 5.176684 37 H 3.815680 4.586305 7.066375 3.851207 5.940713 38 H 5.212660 4.607649 6.391632 0.977380 2.436182 39 H 6.471999 4.494350 4.497759 2.324794 3.851012 40 H 6.938117 2.570154 2.610115 5.841315 5.230429 41 H 8.362161 5.195062 2.599136 4.755365 5.453938 42 H 5.874800 3.478729 6.141186 4.881790 2.131622 43 H 2.446200 6.818834 11.113611 6.189128 6.702745 44 H 8.012689 6.399953 7.124771 4.610167 3.131628 45 H 4.434598 8.684460 12.672275 7.044461 7.935036 46 H 4.908339 7.469632 10.174322 4.025033 6.098905 47 H 6.776513 10.847901 14.535243 8.514614 9.625260 48 H 7.117792 9.925335 12.437251 6.268173 8.197822 6 7 8 9 10 6 N 0.000000 7 N 5.082758 0.000000 8 N 6.955159 2.254193 0.000000 9 N 7.612963 10.694515 12.676467 0.000000 10 C 3.233421 2.974579 4.502313 10.391743 0.000000 11 C 2.497317 4.451741 5.945275 10.053219 1.561987 12 C 3.582964 2.428963 3.609208 10.439791 1.547207 13 C 4.674723 3.425931 4.419004 11.835454 1.535116 14 C 3.028641 5.382939 7.030905 10.104563 2.553747 15 C 1.298987 4.886391 6.494957 8.873045 2.558891 16 C 5.523582 4.319487 4.706699 12.933905 2.577749 17 C 5.504146 3.704437 4.733666 12.231751 2.548715 18 C 1.377606 5.985940 7.750084 6.865796 4.443899 19 C 6.854589 5.242333 5.260098 14.231429 3.868023 20 C 6.839483 4.734435 5.281565 13.585604 3.844815 21 C 6.052228 2.198891 1.324511 12.273117 3.607415 22 C 2.315144 6.473646 7.943099 7.775110 4.818080 23 C 7.399173 5.390098 5.506310 14.504772 4.333008 24 C 2.454487 6.701440 8.594950 5.395810 5.554714 25 C 6.391445 1.323663 1.353547 11.724748 4.127970 26 C 3.745622 7.852510 9.629697 4.833189 6.833685 27 C 2.830319 6.543153 8.618590 4.833843 5.629442 28 C 4.880062 8.716277 10.559139 3.511165 7.935539 29 C 4.215873 7.552506 9.641942 3.511545 6.920915 30 C 5.073367 8.586568 10.569453 2.592011 7.978734 31 C 6.467930 9.719452 11.706694 1.163388 9.296744 32 H 3.329527 4.967113 6.104252 10.940479 2.143450 33 H 2.962206 2.734587 4.159363 9.465851 2.161075 34 H 4.069016 3.303635 3.920167 11.125569 2.194144 35 H 2.802419 5.291705 7.178191 9.324884 2.833462 36 H 4.066674 5.510700 6.989006 11.071572 2.768484 37 H 3.260745 6.386609 7.989688 10.143808 3.502314 38 H 3.788940 1.916719 4.051614 9.730881 1.934345 39 H 5.279403 3.545913 4.960547 11.533092 2.710475 40 H 7.585108 6.080372 5.819260 15.069050 4.730559 41 H 7.581796 5.307437 5.864330 13.996454 4.714206 42 H 6.406505 3.228120 2.153202 12.880846 4.017746 43 H 3.359262 7.335865 8.687103 7.747361 5.838098 44 H 7.092619 2.103268 2.150442 11.881790 4.961552 45 H 4.110814 8.240666 9.856357 5.633526 7.117992 46 H 2.449035 5.834696 7.993212 5.652623 4.860901 47 H 5.846591 9.649054 11.411358 3.494293 8.909132 48 H 4.844150 7.713792 9.865564 3.495131 7.254502 11 12 13 14 15 11 C 0.000000 12 C 2.546167 0.000000 13 C 2.526882 2.529918 0.000000 14 C 1.531182 3.905920 3.071104 0.000000 15 C 1.505893 2.910385 3.876222 2.488107 0.000000 16 C 3.157548 3.105442 1.395947 3.815753 4.490476 17 C 3.574772 3.638018 1.397084 3.635533 4.923105 18 C 3.676276 4.454687 5.914438 4.281766 2.221032 19 C 4.438861 4.407568 2.451967 4.835741 5.829161 20 C 4.749163 4.804400 2.442771 4.688583 6.176024 21 C 4.910726 2.534159 3.635970 6.129964 5.438924 22 C 3.914185 4.588641 6.198247 4.756452 2.438808 23 C 5.074081 5.088929 2.798001 5.179585 6.532240 24 C 4.942620 5.577422 7.052545 5.335959 3.584907 25 C 5.644598 3.479080 4.241420 6.575195 6.146655 26 C 6.173971 6.695860 8.340873 6.621662 4.732159 27 C 5.223483 5.853485 7.077393 5.370334 4.123105 28 C 7.365837 7.828723 9.446890 7.695619 5.979710 29 C 6.586216 7.118830 8.347225 6.644421 5.508799 30 C 7.548415 8.019060 9.455335 7.710712 6.309796 31 C 8.922774 9.341902 10.755012 9.016509 7.720169 32 H 1.094159 2.815452 2.634224 2.149495 2.107285 33 H 2.795331 1.092978 3.466962 4.149384 2.576912 34 H 2.768117 1.089847 2.827835 4.236829 3.133529 35 H 2.167470 4.190151 3.543160 1.090975 2.748502 36 H 2.172273 4.240016 2.697170 1.093007 3.443092 37 H 2.164274 4.702942 4.012298 1.093133 2.718686 38 H 3.222730 2.410098 2.734070 3.786863 3.751352 39 H 3.766970 3.870351 2.131100 3.654458 4.952366 40 H 5.147692 5.092742 3.427709 5.608958 6.467866 41 H 5.633818 5.710918 3.427766 5.397973 7.034379 42 H 5.104400 2.873830 3.944997 6.409712 5.626347 43 H 4.947974 5.468433 7.200386 5.795404 3.498620 44 H 6.490880 4.462134 5.039183 7.289457 6.981797 45 H 6.362311 6.855189 8.603014 6.937623 4.864250 46 H 4.570531 5.276223 6.241046 4.597918 3.715640 47 H 8.305283 8.720143 10.426404 8.675404 6.876210 48 H 7.048554 7.563588 8.601928 6.966095 6.138828 16 17 18 19 20 16 C 0.000000 17 C 2.371879 0.000000 18 C 6.646853 6.826444 0.000000 19 C 1.385418 2.783682 8.006248 0.000000 20 C 2.759353 1.391790 8.161157 2.425609 0.000000 21 C 3.784863 4.310058 6.824211 4.546955 4.999152 22 C 6.662713 7.302490 1.373785 8.015443 8.568232 23 C 2.368711 2.386264 8.655141 1.387038 1.386299 24 C 7.922894 7.808691 1.470214 9.274203 9.177139 25 C 4.915391 4.343969 7.246687 5.589001 5.079247 26 C 9.129223 9.161446 2.511354 10.495942 10.527683 27 C 8.132869 7.599462 2.482461 9.433124 8.969158 28 C 10.327107 10.158000 3.780662 11.686012 11.536900 29 C 9.453977 8.768214 3.762586 10.737329 10.127685 30 C 10.478728 9.987673 4.273814 11.801704 11.361316 31 C 11.824672 11.205904 5.702418 13.133163 12.569777 32 H 2.737256 3.858414 4.307635 3.969228 4.825807 33 H 4.139807 4.492763 3.628838 5.471769 5.749285 34 H 2.892177 4.120899 4.796776 4.168238 5.115252 35 H 4.551316 3.846867 4.099755 5.569867 4.995220 36 H 3.349081 3.010704 5.348669 4.131380 3.850208 37 H 4.528882 4.637584 4.298010 5.491257 5.580994 38 H 4.023970 2.901183 4.937285 5.078982 4.221973 39 H 3.352743 1.084094 6.620957 3.867718 2.148186 40 H 2.152932 3.867054 8.656056 1.083431 3.411920 41 H 3.843418 2.165763 8.930402 3.401603 1.084141 42 H 3.717883 4.803788 7.099537 4.408336 5.372375 43 H 7.581488 8.342353 2.220536 8.923199 9.594580 44 H 5.801895 4.894569 7.949049 6.372400 5.536690 45 H 9.247122 9.548501 2.746203 10.617441 10.889901 46 H 7.378398 6.647998 2.670360 8.632273 8.004307 47 H 11.253960 11.184215 4.655859 12.622231 12.562410 48 H 9.798365 8.855561 4.629844 11.026292 10.180890 21 22 23 24 25 21 C 0.000000 22 C 6.879342 0.000000 23 C 5.080372 8.855070 0.000000 24 C 7.814654 2.538802 9.810795 0.000000 25 C 2.091079 7.665365 5.636367 7.936791 0.000000 26 C 8.838620 3.026715 11.108288 1.403748 9.033320 27 C 8.000277 3.777674 9.777728 1.403173 7.770106 28 C 9.878249 4.410542 12.214541 2.425923 9.859207 29 C 9.132815 4.959874 11.012602 2.426835 8.711076 30 C 10.016734 5.219612 12.176920 2.803799 9.716858 31 C 11.242473 6.624628 13.447940 4.232423 10.792758 32 H 4.952086 4.210907 4.843781 5.688399 6.039310 33 H 3.197715 3.827697 6.131996 4.656615 3.871064 34 H 2.647128 4.617777 5.106700 6.060512 4.137999 35 H 6.410518 4.870598 5.728493 4.904169 6.526682 36 H 6.155519 5.780303 4.317536 6.400611 6.583531 37 H 7.010915 4.631163 5.934099 5.359146 7.593339 38 H 3.676609 5.673388 5.125827 5.629991 3.138207 39 H 4.687876 7.287865 3.372916 7.434195 4.277396 40 H 5.061579 8.514445 2.162779 9.987770 6.340384 41 H 5.780327 9.441106 2.145549 9.850268 5.541748 42 H 1.081157 6.947962 5.177558 8.205063 3.150693 43 H 7.618002 1.080616 9.826402 2.949129 8.474348 44 H 3.136822 8.482890 6.227494 8.497810 1.081495 45 H 8.975440 2.729813 11.348594 2.165847 9.397082 46 H 7.417113 4.043431 8.878299 2.147270 7.083274 47 H 10.718683 5.069485 13.201675 3.408760 10.759473 48 H 9.472747 5.901792 11.169369 3.409986 8.827461 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.384978 2.788924 0.000000 29 C 2.790179 1.385884 2.427671 0.000000 30 C 2.412627 2.411753 1.403226 1.402067 0.000000 31 C 3.718325 3.718439 2.452960 2.452810 1.428624 32 H 6.809953 6.141727 8.078004 7.521216 8.394482 33 H 5.716905 4.992518 6.824477 6.228103 7.050264 34 H 7.073131 6.537863 8.296318 7.843630 8.642493 35 H 6.251093 4.682205 7.190538 5.871048 7.032654 36 H 7.702805 6.360932 8.761687 7.603134 8.723295 37 H 6.533587 5.535036 7.628766 6.789229 7.745197 38 H 6.940852 5.305858 7.799383 6.380734 7.559924 39 H 8.816551 7.046003 9.705275 8.122303 9.401208 40 H 11.150727 10.254897 12.389662 11.586578 12.595118 41 H 11.226739 9.511203 12.163093 10.592088 11.879289 42 H 9.160946 8.550222 10.280678 9.738591 10.549153 43 H 2.918954 4.324750 4.255803 5.325360 5.301436 44 H 9.592328 8.181874 10.305790 9.001325 10.038478 45 H 1.084889 3.405063 2.129890 3.874971 3.388667 46 H 3.393578 1.084084 3.872942 2.146835 3.397734 47 H 2.146517 3.873649 1.084730 3.410460 2.159854 48 H 3.875037 2.148218 3.410637 1.084864 2.158711 31 32 33 34 35 31 C 0.000000 32 H 9.794729 0.000000 33 H 8.368594 3.251792 0.000000 34 H 10.004237 2.606981 1.778874 0.000000 35 H 8.274112 3.059352 4.265432 4.749032 0.000000 36 H 10.002631 2.496597 4.716583 4.527215 1.776035 37 H 9.053989 2.474000 4.854024 4.877952 1.774135 38 H 8.728049 4.034445 2.601125 3.460534 3.491691 39 H 10.550698 4.319056 4.530584 4.580129 3.546747 40 H 13.953321 4.493485 6.149236 4.649550 6.438797 41 H 13.024895 5.805785 6.602283 6.114669 5.557372 42 H 11.820894 4.917265 3.579856 2.547199 6.846834 43 H 6.635888 5.142792 4.670270 5.400923 5.926175 44 H 11.017192 6.970141 4.766181 5.190218 7.121005 45 H 4.580908 6.843893 5.891031 7.071376 6.726675 46 H 4.596716 5.574654 4.539256 6.054270 3.806249 47 H 2.676226 8.955629 7.696115 9.122685 8.215947 48 H 2.676167 8.049611 6.738841 8.381710 6.077251 36 37 38 39 40 36 H 0.000000 37 H 1.772185 0.000000 38 H 3.990473 4.821614 0.000000 39 H 3.172070 4.712745 2.413254 0.000000 40 H 4.932490 6.133817 6.057566 4.951055 0.000000 41 H 4.522712 6.289763 4.769802 2.498503 4.300637 42 H 6.422521 7.188957 4.508077 5.357706 4.704817 43 H 6.814122 5.589425 6.670041 8.349256 9.353945 44 H 7.267497 8.338843 3.662332 4.662058 7.159098 45 H 8.022562 6.763781 7.449650 9.315664 11.183279 46 H 5.518398 4.901554 4.426282 6.038643 9.506253 47 H 9.752581 8.552260 8.818344 10.758284 13.287823 48 H 7.841206 7.188650 6.486055 8.103957 11.933310 41 42 43 44 45 41 H 0.000000 42 H 6.243307 0.000000 43 H 10.486646 7.613543 0.000000 44 H 5.810118 4.167878 9.294163 0.000000 45 H 11.661144 9.175179 2.253152 10.038386 0.000000 46 H 8.498809 8.029321 4.797639 7.471062 4.298401 47 H 13.210822 11.073669 4.702721 11.212242 2.451473 48 H 10.540633 10.166479 6.347787 9.000837 4.959805 46 47 48 46 H 0.000000 47 H 4.957671 0.000000 48 H 2.479129 4.306620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738273 0.0624137 0.0595063 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5018555823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000036 -0.000394 0.000132 Rot= 1.000000 -0.000289 -0.000028 0.000040 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3537 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2234 2210. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941540 A.U. after 8 cycles NFock= 8 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 -0.000016755 -0.000007561 0.000002056 2 9 0.000002249 -0.000005796 0.000001761 3 9 0.000056249 0.000006477 0.000019131 4 8 0.000036941 0.000006065 0.000007181 5 7 0.000076794 -0.000049411 -0.000019753 6 7 0.000016104 0.000004864 -0.000027632 7 7 0.000025288 -0.000021354 -0.000012447 8 7 -0.000016801 -0.000019723 0.000020371 9 7 0.000020895 0.000012909 -0.000017386 10 6 -0.000025317 0.000050548 -0.000014402 11 6 0.000001160 -0.000051875 -0.000001831 12 6 -0.000015092 0.000027299 0.000039293 13 6 0.000003143 0.000000660 -0.000013999 14 6 0.000005700 -0.000018232 -0.000030862 15 6 -0.000009329 -0.000000799 0.000039411 16 6 -0.000063709 -0.000007593 -0.000003550 17 6 -0.000013369 -0.000006374 -0.000012810 18 6 -0.000052689 -0.000025128 -0.000008778 19 6 0.000089431 0.000000052 0.000066909 20 6 0.000010325 0.000002160 0.000015808 21 6 -0.000057059 0.000048678 -0.000003419 22 6 0.000039540 0.000013137 0.000004620 23 6 -0.000087014 0.000005525 -0.000076182 24 6 0.000032429 0.000008484 0.000017769 25 6 -0.000019912 0.000002308 0.000053110 26 6 0.000014648 -0.000010739 0.000025165 27 6 0.000002196 0.000020068 -0.000070566 28 6 0.000012274 -0.000009685 0.000037590 29 6 -0.000023329 -0.000002334 0.000000749 30 6 0.000005972 0.000013874 -0.000037478 31 6 -0.000043435 -0.000020289 0.000038518 32 1 -0.000000600 0.000016187 -0.000008103 33 1 0.000002665 -0.000013021 -0.000011201 34 1 0.000007694 0.000012853 -0.000008525 35 1 0.000004013 0.000007103 -0.000001833 36 1 0.000011495 0.000008210 0.000005888 37 1 -0.000008373 0.000010494 0.000001369 38 1 -0.000025001 -0.000012762 0.000001389 39 1 0.000005965 0.000005638 0.000007439 40 1 -0.000016711 -0.000003309 -0.000007841 41 1 -0.000008945 0.000003958 -0.000006074 42 1 0.000010645 0.000003352 -0.000000744 43 1 0.000010856 -0.000003525 -0.000004829 44 1 0.000006228 -0.000006720 0.000005690 45 1 -0.000017482 0.000000219 -0.000010788 46 1 0.000009926 0.000001540 0.000007535 47 1 0.000002645 -0.000000505 -0.000001075 48 1 -0.000002547 0.000004071 -0.000006645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089431 RMS 0.000025595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059399 RMS 0.000014231 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= -1.88D-07 DEPred=-1.77D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.02D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00012 0.00167 0.00344 0.00432 0.00682 Eigenvalues --- 0.00766 0.00974 0.01284 0.01430 0.01497 Eigenvalues --- 0.01769 0.01777 0.01830 0.02009 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02162 0.02169 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02404 0.02460 0.02505 0.02894 0.03522 Eigenvalues --- 0.03877 0.04824 0.04884 0.05004 0.05369 Eigenvalues --- 0.05596 0.05632 0.05680 0.05935 0.06019 Eigenvalues --- 0.06712 0.07872 0.08737 0.09392 0.12857 Eigenvalues --- 0.14987 0.15726 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16038 Eigenvalues --- 0.16107 0.16108 0.16244 0.16288 0.17085 Eigenvalues --- 0.17648 0.18895 0.19558 0.22000 0.22125 Eigenvalues --- 0.22584 0.22794 0.23476 0.23988 0.24035 Eigenvalues --- 0.24349 0.24736 0.24933 0.24978 0.25014 Eigenvalues --- 0.25035 0.25483 0.25805 0.26132 0.26439 Eigenvalues --- 0.27533 0.28188 0.29176 0.29791 0.31003 Eigenvalues --- 0.31933 0.32378 0.33032 0.33910 0.34433 Eigenvalues --- 0.34481 0.34496 0.34618 0.34798 0.35208 Eigenvalues --- 0.35400 0.35401 0.35473 0.35480 0.35540 Eigenvalues --- 0.35578 0.35630 0.35879 0.35914 0.36068 Eigenvalues --- 0.36858 0.40576 0.41578 0.41939 0.42335 Eigenvalues --- 0.42816 0.43522 0.44843 0.45300 0.46290 Eigenvalues --- 0.46539 0.46685 0.47360 0.47515 0.47601 Eigenvalues --- 0.48003 0.48615 0.49096 0.51907 0.52151 Eigenvalues --- 0.53518 0.53676 0.55865 0.58388 0.61931 Eigenvalues --- 0.63957 0.80189 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.50821918D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16425 1.15669 -1.61546 0.29452 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00689805 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00003787 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 3.30697 0.00001 -0.00023 0.00008 -0.00016 3.30681 R2 3.23518 0.00002 0.00001 0.00002 0.00004 3.23522 R3 2.55514 0.00000 -0.00005 0.00002 -0.00002 2.55512 R4 2.53437 -0.00006 0.00007 -0.00007 -0.00000 2.53437 R5 2.65690 -0.00000 0.00010 -0.00005 0.00005 2.65694 R6 1.84698 -0.00001 0.00003 -0.00003 0.00000 1.84698 R7 2.55387 -0.00002 0.00008 -0.00002 0.00006 2.55393 R8 2.73999 -0.00005 0.00004 -0.00009 -0.00005 2.73994 R9 2.53595 0.00006 -0.00006 0.00006 0.00000 2.53595 R10 2.45473 0.00002 0.00001 0.00000 0.00002 2.45475 R11 2.60330 -0.00001 -0.00002 0.00000 -0.00002 2.60328 R12 2.50136 0.00003 0.00001 0.00001 0.00003 2.50139 R13 2.50296 -0.00004 0.00001 -0.00003 -0.00002 2.50294 R14 2.55783 -0.00000 -0.00006 0.00002 -0.00005 2.55779 R15 2.19848 0.00003 -0.00002 0.00001 -0.00001 2.19847 R16 2.95173 0.00003 -0.00007 0.00008 0.00001 2.95174 R17 2.92380 0.00002 -0.00000 0.00001 0.00001 2.92380 R18 2.90095 0.00002 0.00004 0.00001 0.00005 2.90100 R19 2.89352 0.00001 0.00005 -0.00000 0.00004 2.89356 R20 2.84572 0.00001 0.00004 -0.00000 0.00004 2.84576 R21 2.06766 -0.00001 0.00001 -0.00001 -0.00000 2.06766 R22 2.06543 -0.00000 0.00000 -0.00001 -0.00001 2.06542 R23 2.05951 -0.00002 0.00002 -0.00002 0.00000 2.05951 R24 2.63796 0.00002 0.00007 -0.00000 0.00007 2.63803 R25 2.64011 0.00001 -0.00007 0.00003 -0.00004 2.64006 R26 2.06164 0.00000 -0.00001 0.00001 -0.00001 2.06164 R27 2.06548 -0.00002 0.00001 -0.00002 -0.00000 2.06548 R28 2.06572 -0.00001 0.00000 -0.00001 -0.00001 2.06571 R29 2.61806 -0.00005 -0.00000 -0.00004 -0.00004 2.61802 R30 2.63010 0.00000 0.00005 -0.00002 0.00004 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59608 -0.00000 0.00004 -0.00002 0.00002 2.59610 R33 2.77830 0.00002 0.00007 0.00000 0.00007 2.77837 R34 2.62112 0.00005 -0.00000 0.00005 0.00005 2.62117 R35 2.04739 0.00001 -0.00000 0.00001 0.00001 2.04739 R36 2.61973 -0.00001 -0.00006 0.00001 -0.00005 2.61968 R37 2.04873 0.00001 -0.00001 0.00001 0.00000 2.04873 R38 2.04309 -0.00001 0.00001 -0.00001 0.00000 2.04309 R39 2.04207 0.00000 -0.00003 0.00001 -0.00002 2.04204 R40 2.65270 0.00000 0.00003 -0.00001 0.00001 2.65271 R41 2.65161 0.00005 0.00001 0.00003 0.00004 2.65166 R42 2.04373 -0.00000 0.00001 -0.00000 0.00000 2.04373 R43 2.61723 -0.00001 -0.00005 0.00001 -0.00004 2.61719 R44 2.05014 -0.00001 0.00002 -0.00001 0.00001 2.05015 R45 2.61894 -0.00002 0.00001 -0.00002 -0.00002 2.61893 R46 2.04862 -0.00001 -0.00002 -0.00001 -0.00003 2.04859 R47 2.65171 0.00004 0.00001 0.00002 0.00003 2.65175 R48 2.04984 0.00000 0.00001 -0.00000 0.00001 2.04985 R49 2.64952 0.00002 -0.00004 0.00002 -0.00002 2.64951 R50 2.05010 0.00001 0.00001 0.00000 0.00001 2.05011 R51 2.69971 -0.00003 0.00002 -0.00003 -0.00001 2.69970 A1 1.56320 -0.00001 0.00005 -0.00002 0.00003 1.56323 A2 1.86984 -0.00003 0.00003 -0.00005 -0.00002 1.86981 A3 2.09782 0.00001 -0.00002 -0.00001 -0.00003 2.09778 A4 1.91027 -0.00000 0.00000 0.00000 0.00001 1.91028 A5 2.27476 -0.00001 0.00001 -0.00000 0.00001 2.27477 A6 1.95691 -0.00002 0.00004 -0.00003 0.00001 1.95692 A7 1.79370 -0.00003 0.00001 -0.00003 -0.00002 1.79367 A8 1.79186 -0.00002 0.00009 -0.00004 0.00005 1.79191 A9 1.87360 0.00000 -0.00003 0.00004 0.00001 1.87361 A10 1.90512 -0.00000 0.00000 -0.00008 -0.00007 1.90505 A11 1.93140 -0.00000 -0.00000 -0.00002 -0.00002 1.93138 A12 1.91902 -0.00002 0.00004 -0.00002 0.00002 1.91904 A13 1.90846 -0.00000 0.00006 0.00000 0.00006 1.90853 A14 1.92555 0.00002 -0.00008 0.00008 0.00000 1.92555 A15 1.94249 0.00002 -0.00002 0.00003 0.00001 1.94250 A16 1.97274 -0.00001 0.00009 -0.00005 0.00005 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-0.00001 0.00001 -0.00000 -3.13998 D97 3.14078 0.00000 -0.00006 0.00004 -0.00002 3.14076 D98 -0.00228 0.00000 -0.00002 0.00001 -0.00001 -0.00229 D99 -0.00220 0.00000 -0.00001 0.00002 0.00001 -0.00219 D100 3.13792 -0.00000 0.00003 -0.00001 0.00003 3.13795 D101 -3.13921 -0.00000 -0.00062 -0.00005 -0.00067 -3.13988 D102 0.00593 -0.00000 -0.00152 -0.00010 -0.00162 0.00430 D103 0.00176 0.00000 -0.00071 0.00001 -0.00070 0.00106 D104 -3.13629 -0.00000 -0.00161 -0.00004 -0.00165 -3.13794 D105 3.13966 0.00000 0.00050 0.00007 0.00057 3.14022 D106 -0.00047 0.00000 0.00035 0.00004 0.00039 -0.00008 D107 -0.00133 0.00000 0.00058 0.00001 0.00060 -0.00073 D108 -3.14146 -0.00000 0.00044 -0.00002 0.00042 -3.14104 D109 -0.00098 -0.00000 0.00036 -0.00003 0.00034 -0.00065 D110 -3.14091 -0.00000 -0.00010 -0.00002 -0.00012 -3.14103 D111 3.13713 0.00000 0.00125 0.00002 0.00127 3.13840 D112 -0.00280 0.00000 0.00079 0.00002 0.00081 -0.00199 D113 0.00012 -0.00000 -0.00011 -0.00001 -0.00012 0.00000 D114 -3.14070 -0.00000 -0.00024 -0.00003 -0.00027 -3.14097 D115 3.14023 0.00000 0.00004 0.00002 0.00006 3.14029 D116 -0.00059 0.00000 -0.00010 0.00000 -0.00009 -0.00069 D117 -0.00025 0.00000 0.00013 0.00003 0.00015 -0.00010 D118 -3.14140 0.00000 -0.00012 0.00004 -0.00007 -3.14147 D119 3.13968 0.00000 0.00059 0.00002 0.00061 3.14029 D120 -0.00147 0.00000 0.00035 0.00003 0.00038 -0.00109 D121 0.00068 -0.00000 -0.00025 -0.00001 -0.00026 0.00042 D122 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D123 3.14151 0.00000 -0.00012 0.00001 -0.00011 3.14140 D124 -0.00053 0.00000 0.00012 -0.00000 0.00012 -0.00041 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.045872 0.000006 NO RMS Displacement 0.006900 0.000004 NO Predicted change in Energy=-1.161009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.725123 2.562669 2 9 0 -3.568297 -1.137691 1.735189 3 9 0 -7.012921 -1.108739 -1.431204 4 8 0 -0.873335 0.282014 -1.262385 5 7 0 -2.124158 2.041047 0.722872 6 7 0 1.548610 -1.019430 0.232049 7 7 0 -1.815359 2.739447 -0.392199 8 7 0 -3.472970 3.765976 0.739118 9 7 0 8.653270 0.950045 -1.666277 10 6 0 -1.560575 -0.213535 -0.140355 11 6 0 -0.888097 -1.565926 0.257927 12 6 0 -1.434497 0.800989 1.020983 13 6 0 -3.038362 -0.459550 -0.475440 14 6 0 -0.808335 -2.520421 -0.936714 15 6 0 0.477321 -1.387925 0.867614 16 6 0 -3.968942 -0.905108 0.464916 17 6 0 -3.520558 -0.246854 -1.769282 18 6 0 2.651023 -0.972923 1.056846 19 6 0 -5.304960 -1.130615 0.175912 20 6 0 -4.853007 -0.459292 -2.110726 21 6 0 -3.113317 2.664765 1.381212 22 6 0 2.404032 -1.325430 2.361474 23 6 0 -5.724146 -0.898144 -1.125695 24 6 0 3.946673 -0.565918 0.493575 25 6 0 -2.654618 3.761666 -0.338985 26 6 0 5.115374 -0.538990 1.270712 27 6 0 4.026570 -0.191810 -0.856469 28 6 0 6.325881 -0.150469 0.721326 29 6 0 5.232127 0.198458 -1.417695 30 6 0 6.391798 0.221735 -0.630048 31 6 0 7.638192 0.623107 -1.201320 32 1 0 -1.528981 -2.013009 1.023801 33 1 0 -0.375935 1.023949 1.176965 34 1 0 -1.856368 0.404159 1.944193 35 1 0 -0.154767 -2.109969 -1.707816 36 1 0 -1.800197 -2.684248 -1.365697 37 1 0 -0.408303 -3.486300 -0.617370 38 1 0 -1.068808 1.237868 -1.320740 39 1 0 -2.816976 0.088004 -2.523011 40 1 0 -5.989569 -1.475002 0.941769 41 1 0 -5.213673 -0.290737 -3.119129 42 1 0 -3.527417 2.292017 2.307757 43 1 0 3.087437 -1.372088 3.197228 44 1 0 -2.667143 4.525884 -1.104133 45 1 0 5.086905 -0.825754 2.316634 46 1 0 3.125192 -0.211340 -1.458417 47 1 0 7.222454 -0.134139 1.331687 48 1 0 5.281787 0.486167 -2.462542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437434 0.000000 3 F 8.753162 4.678922 0.000000 4 O 4.615177 4.273620 6.297397 0.000000 5 N 5.083162 3.635202 6.201709 2.932576 0.000000 6 N 2.562246 5.334431 8.722052 3.129362 4.805897 7 N 5.937391 4.757181 6.550017 2.771933 1.351482 8 N 7.164078 5.004717 6.403467 4.785615 2.189735 9 N 9.352957 12.856723 15.802639 9.558536 11.092848 10 C 3.864857 2.898737 5.674131 1.405994 2.479098 11 C 2.832949 3.090172 6.369902 2.393000 3.841129 12 C 3.679240 2.970131 6.385851 2.407905 1.449912 13 C 5.019478 2.372254 4.139088 2.420029 2.919709 14 C 3.912978 4.082695 6.382340 2.822043 5.029175 15 C 1.749889 4.145158 7.840041 3.024874 4.306564 16 C 5.230293 1.352111 3.592012 3.738396 3.485627 17 C 6.261144 3.616239 3.612996 2.746714 3.659953 18 C 2.537978 6.258374 9.980013 4.401682 5.656669 19 C 6.536916 2.333964 2.345300 4.868626 4.525053 20 C 7.406343 4.111175 2.355581 4.136061 4.661285 21 C 5.966917 3.845904 6.111949 4.205191 1.341966 22 C 1.712003 6.008011 10.154327 5.143672 5.875601 23 C 7.498164 3.590226 1.341129 4.994179 5.001595 24 C 3.979166 7.638279 11.140562 5.199506 6.610887 25 C 7.079999 5.398213 6.626356 4.016668 2.090326 26 C 4.703093 8.716669 12.438669 6.554026 7.705033 27 C 4.976681 8.080432 11.092404 4.939468 6.731375 28 C 6.078102 9.994863 13.545305 7.480031 8.729599 29 C 6.294370 9.443169 12.314631 6.108009 7.879854 30 C 6.767287 10.326949 13.494387 7.292848 8.812592 31 C 8.191931 11.717887 14.754905 8.518577 10.050698 32 H 2.766185 2.330464 6.076047 3.305095 4.108548 33 H 3.278532 3.895572 7.443151 2.597750 2.072914 34 H 3.423091 2.313371 6.346038 3.356101 2.059791 35 H 4.382527 4.944875 6.936372 2.536992 5.197853 36 H 4.781565 3.890181 5.446008 3.109415 5.176436 37 H 3.815709 4.586508 7.066548 3.851297 5.940704 38 H 5.212855 4.607540 6.391498 0.977381 2.436228 39 H 6.471931 4.494338 4.497798 2.324771 3.850991 40 H 6.937757 2.570185 2.610057 5.841340 5.229906 41 H 8.362062 5.195093 2.599137 4.755426 5.453740 42 H 5.874681 3.477413 6.139520 4.881616 2.131662 43 H 2.446160 6.818452 11.113458 6.189662 6.703182 44 H 8.012986 6.399212 7.123324 4.610122 3.131645 45 H 4.434497 8.680318 12.670129 7.039957 7.921998 46 H 4.908654 7.473957 10.177789 4.033614 6.114486 47 H 6.776373 10.844825 14.533730 8.511415 9.615676 48 H 7.117982 9.928839 12.440548 6.274359 8.210514 6 7 8 9 10 6 N 0.000000 7 N 5.082827 0.000000 8 N 6.955106 2.254177 0.000000 9 N 7.613060 10.696609 12.679160 0.000000 10 C 3.233447 2.974634 4.501915 10.392545 0.000000 11 C 2.497372 4.451822 5.944938 10.053376 1.561991 12 C 3.582634 2.428942 3.609151 10.440624 1.547210 13 C 4.674860 3.425820 4.418043 11.836355 1.535141 14 C 3.028888 5.383011 7.030468 10.104373 2.553776 15 C 1.298996 4.886585 6.494922 8.873153 2.558948 16 C 5.523646 4.319183 4.705337 12.934597 2.577762 17 C 5.504422 3.704330 4.732562 12.232958 2.548735 18 C 1.377596 5.985816 7.749930 6.865870 4.443818 19 C 6.854701 5.241893 5.258325 14.232181 3.868007 20 C 6.839813 4.734191 5.280056 13.586879 3.844849 21 C 6.052060 2.198923 1.324500 12.275180 3.607047 22 C 2.315131 6.473731 7.943148 7.775188 4.818045 23 C 7.399402 5.389684 5.504482 14.505796 4.333002 24 C 2.454542 6.701571 8.595156 5.395847 5.554802 25 C 6.391564 1.323677 1.353523 11.727543 4.127785 26 C 3.745858 7.845284 9.621589 4.833202 6.831202 27 C 2.830214 6.552552 8.628619 4.833837 5.632892 28 C 4.880247 8.710415 10.552551 3.511199 7.933641 29 C 4.215828 7.561437 9.651826 3.511538 6.924026 30 C 5.073477 8.587949 10.571183 2.592000 7.979316 31 C 6.468035 9.721275 11.709007 1.163382 9.297469 32 H 3.329510 4.967183 6.103835 10.940496 2.143447 33 H 2.961779 2.734438 4.159573 9.466574 2.161035 34 H 4.068404 3.303631 3.920130 11.125915 2.194169 35 H 2.802471 5.291999 7.178070 9.324534 2.833671 36 H 4.066807 5.510390 6.988119 11.071288 2.768268 37 H 3.261360 6.386739 7.989227 10.143643 3.502323 38 H 3.789120 1.916838 4.051461 9.732474 1.934352 39 H 5.279688 3.545948 4.959767 11.534456 2.710447 40 H 7.585209 6.079892 5.817403 15.069689 4.730569 41 H 7.582206 5.307231 5.862851 13.997944 4.714253 42 H 6.406269 3.228172 2.153172 12.882662 4.017401 43 H 3.359262 7.336628 8.687977 7.747547 5.838297 44 H 7.092846 2.103270 2.150440 11.885049 4.961397 45 H 4.111270 8.227374 9.840935 5.633472 7.113410 46 H 2.448734 5.852607 8.011488 5.652581 4.867618 47 H 5.846833 9.639053 11.399742 3.494350 8.905886 48 H 4.843992 7.728718 9.881981 3.495156 7.259481 11 12 13 14 15 11 C 0.000000 12 C 2.546192 0.000000 13 C 2.526962 2.529945 0.000000 14 C 1.531205 3.905946 3.071316 0.000000 15 C 1.505912 2.910312 3.876300 2.488183 0.000000 16 C 3.157709 3.105380 1.395984 3.816181 4.490493 17 C 3.574826 3.638022 1.397061 3.635716 4.923241 18 C 3.676316 4.454158 5.914436 4.282077 2.221039 19 C 4.439020 4.407462 2.451949 4.836231 5.829188 20 C 4.749280 4.804385 2.442764 4.688916 6.176185 21 C 4.910409 2.534140 3.635123 6.129590 5.438820 22 C 3.914187 4.588341 6.198183 4.756610 2.438798 23 C 5.074220 5.088847 2.797969 5.180029 6.532332 24 C 4.942727 5.577059 7.052731 5.336282 3.584969 25 C 5.644479 3.479054 4.240819 6.575003 6.146805 26 C 6.174301 6.690195 8.338990 6.624886 4.732305 27 C 5.223411 5.859498 7.080263 5.367044 4.123144 28 C 7.366121 7.824227 9.445466 7.698233 5.979828 29 C 6.586190 7.124189 8.349958 6.641598 5.508850 30 C 7.548583 8.019496 9.456001 7.710731 6.309915 31 C 8.922940 9.342587 10.755828 9.016407 7.720285 32 H 1.094157 2.815586 2.634235 2.149516 2.107220 33 H 2.795424 1.092975 3.466948 4.149357 2.576990 34 H 2.768082 1.089847 2.828025 4.236881 3.133160 35 H 2.167464 4.190194 3.543692 1.090972 2.748403 36 H 2.172263 4.239913 2.697201 1.093004 3.443142 37 H 2.164298 4.702991 4.012302 1.093128 2.718950 38 H 3.222749 2.410033 2.734026 3.786827 3.751560 39 H 3.766919 3.870334 2.131049 3.654430 4.952484 40 H 5.147905 5.092651 3.427718 5.609527 6.467902 41 H 5.633935 5.710916 3.427764 5.398281 7.034583 42 H 5.104070 2.873894 3.944171 6.409333 5.626181 43 H 4.947922 5.468655 7.200460 5.795271 3.498579 44 H 6.490791 4.462105 5.038612 7.289281 6.982018 45 H 6.362922 6.844975 8.599404 6.943344 4.864561 46 H 4.570255 5.288004 6.246378 4.590932 3.715641 47 H 8.305661 8.712852 10.423816 8.679490 6.876347 48 H 7.048369 7.572485 8.606267 6.961128 6.138815 16 17 18 19 20 16 C 0.000000 17 C 2.371916 0.000000 18 C 6.646722 6.826609 0.000000 19 C 1.385396 2.783685 8.006159 0.000000 20 C 2.759394 1.391809 8.161360 2.425623 0.000000 21 C 3.783607 4.309175 6.823900 4.545432 4.997988 22 C 6.662461 7.302550 1.373797 8.015184 8.568277 23 C 2.368720 2.386248 8.655203 1.387062 1.386275 24 C 7.922930 7.809089 1.470250 9.274292 9.177588 25 C 4.914518 4.343252 7.246690 5.587830 5.078234 26 C 9.127329 9.160034 2.511386 10.494377 10.526589 27 C 8.135296 7.602328 2.482547 9.435285 8.971710 28 C 10.325628 10.157006 3.780686 11.684803 11.536178 29 C 9.456307 8.771055 3.762657 10.739470 10.130293 30 C 10.479200 9.988605 4.273899 11.802227 11.362298 31 C 11.825283 11.207011 5.702497 13.133829 12.570944 32 H 2.737372 3.858367 4.307588 3.969326 4.825810 33 H 4.139803 4.492657 3.628278 5.471704 5.749181 34 H 2.892301 4.121073 4.795864 4.168349 5.115443 35 H 4.551965 3.847535 4.099840 5.570642 4.996051 36 H 3.349618 3.010550 5.348899 4.132033 3.850343 37 H 4.529022 4.637568 4.298784 5.491429 5.581064 38 H 4.023889 2.901149 4.937374 5.078844 4.221917 39 H 3.352760 1.084096 6.621176 3.867722 2.148239 40 H 2.152930 3.867061 8.655933 1.083434 3.411915 41 H 3.843460 2.165791 8.930711 3.401620 1.084144 42 H 3.716532 4.802933 7.099136 4.406680 5.371208 43 H 7.581297 8.342539 2.220590 8.922946 9.594697 44 H 5.801057 4.893851 7.949189 6.371230 5.535631 45 H 9.243566 9.545588 2.746315 10.614447 10.887500 46 H 7.382903 6.653111 2.670467 8.636177 8.008660 47 H 11.251356 11.182174 4.655864 12.620018 12.560759 48 H 9.802124 8.859978 4.629898 11.029716 10.184877 21 22 23 24 25 21 C 0.000000 22 C 6.879223 0.000000 23 C 5.078910 8.854953 0.000000 24 C 7.814645 2.538828 9.811073 0.000000 25 C 2.091095 7.665570 5.635134 7.937140 0.000000 26 C 8.831060 3.026487 11.107067 1.403755 9.025494 27 C 8.009071 3.777946 9.779971 1.403196 7.780490 28 C 9.872155 4.410388 12.213666 2.425922 9.852838 29 C 9.141280 4.960088 11.014886 2.426854 8.721286 30 C 10.018022 5.219693 12.177679 2.803848 9.718718 31 C 11.244233 6.624706 13.448865 4.232465 10.795189 32 H 4.951710 4.210786 4.843828 5.688410 6.039133 33 H 3.198008 3.827644 6.131888 4.656140 3.871124 34 H 2.647113 4.616991 5.106849 6.059755 4.137990 35 H 6.410398 4.870530 5.729342 4.904286 6.526795 36 H 6.154814 5.780461 4.318002 6.400839 6.582856 37 H 7.010495 4.631641 5.934234 5.359912 7.593184 38 H 3.676493 5.673607 5.125695 5.630315 3.138183 39 H 4.687267 7.287998 3.372923 7.434673 4.276929 40 H 5.060000 8.514134 2.162782 9.987804 6.339158 41 H 5.779234 9.441240 2.145531 9.850852 5.540752 42 H 1.081159 6.947725 5.176035 8.204942 3.150697 43 H 7.618625 1.080604 9.826305 2.949226 8.475342 44 H 3.136842 8.483226 6.226219 8.498335 1.081498 45 H 8.961159 2.729377 11.346087 2.165915 9.382319 46 H 7.433335 4.043864 8.882183 2.147285 7.102401 47 H 10.708150 5.069204 13.199881 3.408754 10.748255 48 H 9.486755 5.902075 11.172915 3.409992 8.844485 26 27 28 29 30 26 C 0.000000 27 C 2.414731 0.000000 28 C 1.384956 2.788902 0.000000 29 C 2.790161 1.385876 2.427644 0.000000 30 C 2.412644 2.411761 1.403243 1.402058 0.000000 31 C 3.718336 3.718444 2.452987 2.452813 1.428618 32 H 6.810371 6.141362 8.078330 7.520910 8.394524 33 H 5.710169 4.999497 6.819178 6.234104 7.050606 34 H 7.067410 6.542770 8.291695 7.848017 8.642467 35 H 6.254117 4.678429 7.192994 5.867847 7.032491 36 H 7.705707 6.357891 8.764066 7.600414 8.723228 37 H 6.539304 5.529822 7.633421 6.784720 7.745390 38 H 6.936639 5.312476 7.796085 6.386827 7.561099 39 H 8.815193 7.049098 9.704351 8.125392 9.402272 40 H 11.149174 10.256865 12.388434 11.588529 12.595546 41 H 11.225931 9.513753 12.162650 10.594759 11.880450 42 H 9.153572 8.558296 10.274725 9.746363 10.550241 43 H 2.918569 4.325215 4.255581 5.325770 5.301614 44 H 9.584384 8.192909 10.299275 9.012403 10.040661 45 H 1.084895 3.405111 2.129807 3.874960 3.388645 46 H 3.393571 1.084069 3.872905 2.146804 3.397714 47 H 2.146487 3.873632 1.084735 3.410443 2.159871 48 H 3.875026 2.148184 3.410637 1.084872 2.158722 31 32 33 34 35 31 C 0.000000 32 H 9.794760 0.000000 33 H 8.369177 3.252090 0.000000 34 H 10.004441 2.607106 1.778893 0.000000 35 H 8.273841 3.059346 4.265245 4.749047 0.000000 36 H 10.002440 2.496763 4.716395 4.527338 1.776030 37 H 9.053967 2.473853 4.854177 4.877926 1.774159 38 H 8.729493 4.034457 2.600840 3.460507 3.491893 39 H 10.551954 4.318920 4.530398 4.580243 3.547251 40 H 13.953880 4.493665 6.149225 4.649672 6.439597 41 H 13.026263 5.805777 6.602161 6.114867 5.558232 42 H 11.822423 4.916862 3.580297 2.547271 6.846683 43 H 6.636068 5.142555 4.670909 5.400588 5.925859 44 H 11.020029 6.969982 4.766193 5.190209 7.121167 45 H 4.580858 6.844775 5.879019 7.061192 6.732052 46 H 4.596691 5.573935 4.552918 6.064036 3.798042 47 H 2.676263 8.956147 7.687692 9.115368 8.219846 48 H 2.676205 8.049040 6.748706 8.389237 6.071710 36 37 38 39 40 36 H 0.000000 37 H 1.772188 0.000000 38 H 3.989981 4.821697 0.000000 39 H 3.171529 4.712624 2.413241 0.000000 40 H 4.933307 6.134066 6.057434 4.951064 0.000000 41 H 4.522746 6.289833 4.769773 2.498590 4.300627 42 H 6.421898 7.188476 4.507990 5.357118 4.703036 43 H 6.814031 5.589387 6.670703 8.349556 9.353594 44 H 7.266775 8.338729 3.662327 4.661593 7.157853 45 H 8.027811 6.773788 7.441897 9.312812 11.180343 46 H 5.512108 4.890636 4.439459 6.044198 9.509816 47 H 9.756392 8.559455 8.812650 10.756310 13.285613 48 H 7.836397 7.180689 6.496063 8.108771 11.936457 41 42 43 44 45 41 H 0.000000 42 H 6.242208 0.000000 43 H 10.486853 7.614007 0.000000 44 H 5.809032 4.167881 9.295320 0.000000 45 H 11.659145 9.161174 2.252066 10.023320 0.000000 46 H 8.502995 8.044132 4.798311 7.491191 4.298469 47 H 13.209524 11.063392 4.702247 11.200587 2.451330 48 H 10.544637 10.179338 6.348329 9.019428 4.959802 46 47 48 46 H 0.000000 47 H 4.957640 0.000000 48 H 2.479050 4.306639 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738862 0.0623996 0.0595079 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4861628421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000031 -0.000302 0.000117 Rot= 1.000000 -0.000227 -0.000024 0.000038 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3154 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3215 2897. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941553 A.U. after 7 cycles NFock= 7 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 0.000000787 -0.000008418 0.000031441 2 9 0.000006923 -0.000008531 0.000002931 3 9 0.000054471 0.000006316 0.000015540 4 8 0.000027170 -0.000001399 0.000015432 5 7 0.000065784 -0.000048446 -0.000050730 6 7 0.000006465 0.000002197 -0.000039032 7 7 0.000015974 -0.000023119 0.000009007 8 7 -0.000047890 -0.000003641 0.000023767 9 7 0.000033802 0.000015566 -0.000022320 10 6 -0.000021955 0.000057571 -0.000032597 11 6 0.000002287 -0.000053074 -0.000001565 12 6 -0.000012468 0.000017328 0.000048350 13 6 0.000010932 -0.000005692 0.000027176 14 6 0.000004954 -0.000001611 -0.000016690 15 6 -0.000014240 0.000005068 0.000007446 16 6 -0.000045591 0.000001799 -0.000028850 17 6 -0.000018710 -0.000008766 -0.000020743 18 6 -0.000029889 -0.000017827 -0.000003221 19 6 0.000072917 -0.000002177 0.000055347 20 6 0.000026638 0.000008469 0.000007778 21 6 -0.000032688 0.000061439 0.000002894 22 6 0.000020203 0.000008548 -0.000004533 23 6 -0.000092272 -0.000001515 -0.000052120 24 6 0.000015865 0.000009166 0.000008129 25 6 0.000002628 -0.000010672 0.000047177 26 6 0.000007155 -0.000015365 0.000032138 27 6 0.000002398 0.000009824 -0.000041017 28 6 0.000033975 -0.000000369 0.000022944 29 6 -0.000020826 0.000002825 -0.000016144 30 6 0.000002223 0.000007853 -0.000020886 31 6 -0.000056558 -0.000022148 0.000043352 32 1 -0.000009856 0.000015364 -0.000010497 33 1 0.000001915 -0.000012489 -0.000006788 34 1 0.000009222 0.000012451 -0.000008643 35 1 0.000004825 0.000003866 -0.000005807 36 1 0.000010381 0.000006174 0.000004935 37 1 -0.000004563 0.000009211 0.000001006 38 1 -0.000023708 -0.000016091 0.000000263 39 1 0.000000973 0.000005476 0.000003518 40 1 -0.000014639 -0.000002047 -0.000008206 41 1 -0.000006958 0.000003590 -0.000004842 42 1 0.000011779 -0.000003692 -0.000004851 43 1 0.000009143 0.000000534 -0.000004546 44 1 0.000004026 -0.000006659 0.000007891 45 1 -0.000021185 -0.000001699 -0.000014257 46 1 0.000009255 0.000002484 0.000004598 47 1 -0.000000505 -0.000000427 -0.000003983 48 1 -0.000000567 0.000002755 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092272 RMS 0.000023961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061177 RMS 0.000014436 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= -1.34D-07 DEPred=-1.16D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.51D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00169 0.00340 0.00417 0.00611 Eigenvalues --- 0.00794 0.00968 0.01281 0.01378 0.01488 Eigenvalues --- 0.01752 0.01781 0.01826 0.02008 0.02049 Eigenvalues --- 0.02063 0.02125 0.02131 0.02161 0.02169 Eigenvalues --- 0.02172 0.02176 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02280 Eigenvalues --- 0.02421 0.02457 0.02506 0.02850 0.03558 Eigenvalues --- 0.03873 0.04830 0.04897 0.05049 0.05379 Eigenvalues --- 0.05586 0.05617 0.05682 0.05953 0.05988 Eigenvalues --- 0.06697 0.07946 0.08752 0.09357 0.12684 Eigenvalues --- 0.14850 0.15541 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16041 Eigenvalues --- 0.16091 0.16125 0.16190 0.16352 0.17090 Eigenvalues --- 0.17536 0.18658 0.19652 0.21904 0.22092 Eigenvalues --- 0.22528 0.22738 0.23449 0.23921 0.24035 Eigenvalues --- 0.24372 0.24741 0.24836 0.24957 0.25009 Eigenvalues --- 0.25024 0.25465 0.25797 0.26160 0.26274 Eigenvalues --- 0.27385 0.28013 0.29105 0.29601 0.30900 Eigenvalues --- 0.31879 0.32574 0.33335 0.34193 0.34436 Eigenvalues --- 0.34473 0.34513 0.34610 0.34807 0.35239 Eigenvalues --- 0.35400 0.35402 0.35478 0.35482 0.35535 Eigenvalues --- 0.35604 0.35685 0.35890 0.35949 0.36148 Eigenvalues --- 0.37336 0.40213 0.41539 0.41771 0.42340 Eigenvalues --- 0.42835 0.43813 0.45184 0.45570 0.46265 Eigenvalues --- 0.46603 0.46723 0.47339 0.47515 0.47605 Eigenvalues --- 0.47964 0.48875 0.49078 0.51058 0.52187 Eigenvalues --- 0.53271 0.54037 0.55763 0.57940 0.62033 Eigenvalues --- 0.63881 0.76089 1.28995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.92841128D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05152 0.01157 0.15194 -0.21503 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00255538 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30681 0.00003 -0.00006 -0.00005 -0.00011 3.30670 R2 3.23522 0.00001 0.00000 0.00006 0.00006 3.23528 R3 2.55512 0.00001 -0.00001 -0.00000 -0.00001 2.55510 R4 2.53437 -0.00006 0.00002 -0.00005 -0.00004 2.53433 R5 2.65694 -0.00002 0.00002 0.00002 0.00004 2.65699 R6 1.84698 -0.00001 0.00001 -0.00000 0.00000 1.84699 R7 2.55393 -0.00004 0.00002 0.00001 0.00003 2.55396 R8 2.73994 -0.00003 0.00001 -0.00006 -0.00005 2.73989 R9 2.53595 0.00006 -0.00001 0.00004 0.00003 2.53598 R10 2.45475 0.00002 0.00000 0.00003 0.00003 2.45478 R11 2.60328 -0.00000 -0.00000 -0.00004 -0.00004 2.60324 R12 2.50139 0.00002 0.00000 0.00002 0.00003 2.50141 R13 2.50294 -0.00003 0.00000 -0.00004 -0.00003 2.50291 R14 2.55779 0.00001 -0.00001 -0.00002 -0.00004 2.55775 R15 2.19847 0.00004 -0.00001 0.00000 -0.00000 2.19847 R16 2.95174 0.00002 -0.00002 0.00006 0.00004 2.95177 R17 2.92380 0.00002 -0.00000 0.00004 0.00004 2.92384 R18 2.90100 0.00001 0.00001 0.00002 0.00003 2.90102 R19 2.89356 -0.00000 0.00001 0.00002 0.00003 2.89358 R20 2.84576 -0.00000 0.00001 0.00002 0.00003 2.84579 R21 2.06766 -0.00001 0.00000 -0.00001 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05951 -0.00002 0.00001 -0.00001 -0.00001 2.05950 R24 2.63803 -0.00000 0.00002 0.00004 0.00006 2.63809 R25 2.64006 0.00002 -0.00002 -0.00002 -0.00003 2.64003 R26 2.06164 0.00001 -0.00000 -0.00000 -0.00001 2.06163 R27 2.06548 -0.00001 0.00000 -0.00002 -0.00001 2.06546 R28 2.06571 -0.00001 0.00000 -0.00001 -0.00001 2.06570 R29 2.61802 -0.00003 0.00000 -0.00006 -0.00006 2.61796 R30 2.63014 -0.00001 0.00001 0.00002 0.00003 2.63017 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59610 -0.00001 0.00001 -0.00001 0.00000 2.59610 R33 2.77837 0.00000 0.00002 0.00003 0.00004 2.77841 R34 2.62117 0.00004 -0.00000 0.00007 0.00006 2.62123 R35 2.04739 0.00000 -0.00000 0.00001 0.00001 2.04740 R36 2.61968 0.00001 -0.00001 -0.00002 -0.00004 2.61964 R37 2.04873 0.00001 -0.00000 0.00001 0.00001 2.04874 R38 2.04309 -0.00001 0.00000 -0.00000 -0.00000 2.04309 R39 2.04204 0.00000 -0.00001 0.00001 -0.00000 2.04204 R40 2.65271 0.00000 0.00001 -0.00002 -0.00001 2.65270 R41 2.65166 0.00003 0.00000 0.00003 0.00003 2.65169 R42 2.04373 -0.00001 0.00000 -0.00000 0.00000 2.04373 R43 2.61719 0.00001 -0.00001 -0.00001 -0.00003 2.61716 R44 2.05015 -0.00001 0.00001 0.00000 0.00001 2.05016 R45 2.61893 -0.00002 0.00000 -0.00002 -0.00002 2.61891 R46 2.04859 -0.00001 -0.00000 -0.00002 -0.00002 2.04857 R47 2.65175 0.00002 0.00000 0.00003 0.00003 2.65178 R48 2.04985 -0.00000 0.00000 0.00001 0.00001 2.04986 R49 2.64951 0.00002 -0.00001 0.00001 -0.00000 2.64950 R50 2.05011 -0.00000 0.00000 0.00001 0.00001 2.05012 R51 2.69970 -0.00003 0.00000 -0.00002 -0.00002 2.69968 A1 1.56323 -0.00001 0.00001 0.00001 0.00002 1.56325 A2 1.86981 -0.00002 0.00001 -0.00009 -0.00009 1.86973 A3 2.09778 0.00002 -0.00001 0.00003 0.00002 2.09780 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27477 -0.00001 0.00001 -0.00004 -0.00003 2.27473 A6 1.95692 -0.00002 0.00001 -0.00004 -0.00003 1.95690 A7 1.79367 -0.00002 0.00000 -0.00003 -0.00003 1.79365 A8 1.79191 -0.00004 0.00002 0.00000 0.00002 1.79193 A9 1.87361 0.00001 -0.00000 -0.00002 -0.00002 1.87359 A10 1.90505 0.00000 -0.00000 -0.00007 -0.00007 1.90498 A11 1.93138 -0.00001 -0.00000 0.00004 0.00003 1.93141 A12 1.91904 -0.00002 0.00001 -0.00002 -0.00001 1.91904 A13 1.90853 -0.00001 0.00002 -0.00002 0.00000 1.90853 A14 1.92555 0.00002 -0.00002 0.00008 0.00006 1.92561 A15 1.94250 0.00002 -0.00001 0.00003 0.00002 1.94252 A16 1.97279 -0.00001 0.00003 -0.00006 -0.00003 1.97276 A17 1.85468 -0.00002 0.00002 -0.00007 -0.00005 1.85463 A18 1.92018 -0.00002 0.00003 -0.00000 0.00002 1.92021 A19 1.89854 0.00001 -0.00002 0.00008 0.00006 1.89860 A20 1.87129 0.00002 -0.00005 0.00002 -0.00003 1.87127 A21 1.94735 -0.00000 0.00002 -0.00001 0.00002 1.94737 A22 1.89184 0.00001 -0.00001 0.00005 0.00004 1.89188 A23 1.87702 -0.00001 -0.00001 -0.00003 -0.00004 1.87698 A24 1.89632 -0.00001 0.00001 -0.00010 -0.00009 1.89623 A25 1.94501 0.00001 -0.00001 0.00007 0.00005 1.94506 A26 1.90529 0.00000 0.00000 0.00002 0.00002 1.90531 A27 2.14816 0.00001 -0.00003 -0.00004 -0.00007 2.14810 A28 2.10599 -0.00000 0.00001 0.00003 0.00004 2.10603 A29 2.02902 -0.00001 0.00001 0.00001 0.00003 2.02905 A30 1.92637 0.00000 -0.00000 -0.00004 -0.00004 1.92633 A31 1.93090 -0.00000 -0.00001 -0.00002 -0.00002 1.93088 A32 1.91977 -0.00001 0.00001 -0.00002 -0.00001 1.91976 A33 1.89929 0.00000 -0.00001 0.00002 0.00002 1.89931 A34 1.89619 0.00000 0.00001 0.00003 0.00004 1.89623 A35 1.89052 0.00001 0.00000 0.00002 0.00002 1.89054 A36 1.98162 0.00001 -0.00000 0.00002 0.00002 1.98164 A37 2.10771 0.00003 -0.00004 0.00009 0.00005 2.10776 A38 2.19347 -0.00004 0.00004 -0.00011 -0.00007 2.19339 A39 2.08314 -0.00001 0.00001 -0.00001 -0.00001 2.08313 A40 2.04174 -0.00000 0.00001 0.00003 0.00004 2.04179 A41 2.15830 0.00001 -0.00001 -0.00002 -0.00003 2.15827 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05659 -0.00000 -0.00001 -0.00003 -0.00004 2.05656 A44 2.09198 0.00000 0.00001 0.00003 0.00004 2.09202 A45 1.99988 0.00002 -0.00002 0.00006 0.00004 1.99993 A46 2.07736 0.00004 -0.00001 0.00011 0.00010 2.07746 A47 2.20594 -0.00006 0.00002 -0.00017 -0.00014 2.20580 A48 2.04870 0.00000 -0.00000 0.00002 0.00002 2.04871 A49 2.11023 0.00001 -0.00001 0.00007 0.00006 2.11029 A50 2.12426 -0.00002 0.00001 -0.00008 -0.00008 2.12419 A51 2.06645 0.00000 -0.00001 -0.00000 -0.00001 2.06644 A52 2.12109 0.00000 -0.00000 0.00002 0.00002 2.12111 A53 2.09565 -0.00000 0.00001 -0.00001 -0.00001 2.09564 A54 1.92703 0.00002 -0.00001 0.00000 -0.00001 1.92703 A55 2.14421 -0.00002 0.00003 0.00001 0.00003 2.14424 A56 2.21192 -0.00000 -0.00002 -0.00001 -0.00003 2.21189 A57 1.92308 0.00001 -0.00001 -0.00005 -0.00006 1.92302 A58 2.10537 0.00001 -0.00003 0.00009 0.00006 2.10543 A59 2.25473 -0.00001 0.00004 -0.00004 -0.00000 2.25473 A60 2.06901 0.00000 -0.00001 -0.00003 -0.00004 2.06898 A61 2.08486 0.00001 -0.00000 0.00004 0.00003 2.08489 A62 2.12931 -0.00001 0.00001 -0.00001 0.00000 2.12932 A63 2.12574 -0.00006 0.00003 -0.00015 -0.00012 2.12562 A64 2.08585 0.00003 -0.00000 0.00009 0.00008 2.08594 A65 2.07159 0.00002 -0.00003 0.00006 0.00004 2.07163 A66 2.00184 0.00004 -0.00001 0.00002 0.00001 2.00186 A67 2.12304 -0.00003 0.00001 -0.00005 -0.00004 2.12300 A68 2.15829 -0.00001 0.00001 0.00002 0.00003 2.15832 A69 2.11001 -0.00001 0.00001 -0.00001 -0.00000 2.11000 A70 2.10227 -0.00002 0.00005 -0.00011 -0.00006 2.10221 A71 2.07090 0.00003 -0.00006 0.00012 0.00006 2.07097 A72 2.11091 -0.00001 0.00001 -0.00006 -0.00004 2.11086 A73 2.07383 0.00001 -0.00000 0.00003 0.00003 2.07386 A74 2.09844 0.00001 -0.00001 0.00003 0.00002 2.09846 A75 2.09149 -0.00002 0.00002 -0.00003 -0.00002 2.09148 A76 2.09838 0.00001 -0.00002 0.00004 0.00003 2.09840 A77 2.09332 0.00001 -0.00000 -0.00001 -0.00001 2.09330 A78 2.09056 -0.00001 0.00001 0.00001 0.00002 2.09058 A79 2.09962 0.00000 -0.00002 -0.00000 -0.00002 2.09960 A80 2.09300 0.00000 0.00001 -0.00001 0.00000 2.09300 A81 2.09181 0.00003 -0.00003 0.00003 0.00001 2.09181 A82 2.09509 -0.00002 0.00002 -0.00003 -0.00001 2.09508 A83 2.09629 -0.00001 0.00001 -0.00001 0.00000 2.09629 A84 3.14138 0.00001 -0.00000 0.00007 0.00007 3.14145 A85 3.14146 -0.00000 0.00002 -0.00000 0.00002 3.14147 D1 0.00685 0.00000 0.00000 0.00002 0.00003 0.00687 D2 3.12030 0.00000 0.00004 0.00005 0.00009 3.12039 D3 -0.00354 -0.00000 0.00005 -0.00008 -0.00002 -0.00357 D4 3.13894 -0.00000 0.00039 0.00002 0.00041 3.13935 D5 -2.80256 -0.00001 0.00004 -0.00072 -0.00067 -2.80324 D6 -0.72316 -0.00003 0.00006 -0.00079 -0.00073 -0.72389 D7 1.39911 -0.00000 0.00003 -0.00071 -0.00068 1.39843 D8 3.11436 -0.00000 -0.00007 -0.00029 -0.00035 3.11401 D9 -0.00131 -0.00000 0.00001 0.00003 0.00005 -0.00126 D10 -0.98142 0.00000 -0.00004 0.00002 -0.00002 -0.98144 D11 1.10596 -0.00001 -0.00002 -0.00008 -0.00010 1.10586 D12 -3.11942 -0.00001 -0.00003 -0.00004 -0.00007 -3.11949 D13 2.12810 0.00000 -0.00014 -0.00038 -0.00051 2.12758 D14 -2.06771 -0.00001 -0.00012 -0.00047 -0.00059 -2.06830 D15 -0.00990 -0.00000 -0.00013 -0.00044 -0.00056 -0.01047 D16 -0.00377 0.00001 -0.00002 0.00000 -0.00002 -0.00379 D17 -3.13851 0.00000 0.00002 0.00007 0.00009 -3.13842 D18 -3.11596 0.00001 0.00007 0.00036 0.00043 -3.11553 D19 0.03248 0.00000 0.00011 0.00043 0.00054 0.03302 D20 -0.00809 0.00000 -0.00006 0.00004 -0.00002 -0.00811 D21 -3.11992 0.00000 -0.00009 0.00000 -0.00009 -3.12001 D22 0.00536 -0.00000 0.00010 -0.00010 0.00000 0.00537 D23 -3.13598 -0.00000 -0.00011 -0.00013 -0.00023 -3.13621 D24 0.00605 -0.00001 -0.00000 -0.00006 -0.00006 0.00599 D25 -3.14027 0.00000 -0.00001 -0.00001 -0.00002 -3.14029 D26 0.00693 -0.00001 0.00002 -0.00004 -0.00002 0.00691 D27 3.14134 -0.00000 -0.00003 -0.00010 -0.00013 3.14121 D28 -0.00824 0.00001 -0.00001 0.00006 0.00005 -0.00820 D29 3.13818 0.00000 -0.00000 0.00001 0.00001 3.13819 D30 -0.92294 0.00001 0.00012 -0.00010 0.00002 -0.92291 D31 1.24826 -0.00000 0.00017 -0.00012 0.00005 1.24831 D32 -2.98716 -0.00000 0.00013 -0.00017 -0.00003 -2.98720 D33 -2.99333 0.00001 0.00011 0.00001 0.00012 -2.99321 D34 -0.82214 -0.00000 0.00016 -0.00002 0.00015 -0.82199 D35 1.22563 0.00000 0.00013 -0.00006 0.00007 1.22569 D36 1.17318 0.00000 0.00012 -0.00007 0.00005 1.17323 D37 -2.93881 -0.00001 0.00017 -0.00010 0.00007 -2.93874 D38 -0.89105 -0.00001 0.00014 -0.00014 -0.00001 -0.89105 D39 1.15646 0.00001 0.00000 0.00035 0.00035 1.15680 D40 -0.92827 0.00000 -0.00001 0.00035 0.00034 -0.92793 D41 -3.02822 0.00000 -0.00001 0.00035 0.00034 -3.02787 D42 -3.07578 0.00001 0.00000 0.00027 0.00027 -3.07551 D43 1.12268 0.00000 -0.00001 0.00028 0.00027 1.12295 D44 -0.97726 0.00000 -0.00001 0.00028 0.00027 -0.97699 D45 -0.96934 -0.00000 0.00002 0.00029 0.00031 -0.96902 D46 -3.05406 -0.00001 0.00001 0.00030 0.00031 -3.05376 D47 1.12918 -0.00001 0.00001 0.00030 0.00031 1.12949 D48 -3.09940 -0.00001 0.00004 0.00008 0.00012 -3.09927 D49 0.04696 -0.00000 -0.00002 0.00013 0.00011 0.04707 D50 1.12347 -0.00001 0.00004 0.00009 0.00013 1.12360 D51 -2.01336 -0.00001 -0.00002 0.00014 0.00012 -2.01324 D52 -0.98925 0.00001 0.00002 0.00008 0.00010 -0.98916 D53 2.15710 0.00001 -0.00004 0.00012 0.00009 2.15719 D54 1.12768 0.00000 0.00007 0.00028 0.00035 1.12803 D55 -0.97547 -0.00000 0.00009 0.00028 0.00037 -0.97509 D56 -3.06340 0.00000 0.00009 0.00028 0.00037 -3.06303 D57 -1.07289 0.00001 0.00002 0.00033 0.00036 -1.07253 D58 3.10715 0.00001 0.00004 0.00034 0.00038 3.10753 D59 1.01921 0.00001 0.00004 0.00034 0.00038 1.01959 D60 -3.11788 -0.00000 0.00008 0.00026 0.00034 -3.11753 D61 1.06216 -0.00001 0.00010 0.00027 0.00036 1.06253 D62 -1.02577 -0.00000 0.00010 0.00027 0.00037 -1.02541 D63 1.93432 -0.00002 0.00016 -0.00106 -0.00090 1.93341 D64 -1.23903 -0.00002 0.00020 -0.00103 -0.00083 -1.23986 D65 -2.16554 -0.00001 0.00019 -0.00107 -0.00088 -2.16642 D66 0.94429 -0.00001 0.00023 -0.00103 -0.00080 0.94349 D67 -0.10366 -0.00000 0.00015 -0.00096 -0.00081 -0.10447 D68 3.00618 -0.00000 0.00019 -0.00093 -0.00074 3.00544 D69 -0.00125 -0.00000 -0.00003 0.00001 -0.00002 -0.00127 D70 3.14124 0.00000 -0.00005 0.00004 -0.00001 3.14124 D71 3.13578 -0.00001 0.00003 -0.00003 -0.00001 3.13577 D72 -0.00491 -0.00000 0.00001 -0.00001 0.00000 -0.00491 D73 3.14132 -0.00000 0.00004 -0.00004 0.00000 3.14132 D74 0.00807 -0.00000 0.00004 -0.00005 -0.00000 0.00807 D75 0.00417 0.00000 -0.00001 0.00001 -0.00000 0.00417 D76 -3.12908 0.00000 -0.00001 -0.00000 -0.00001 -3.12909 D77 -3.13858 0.00000 -0.00002 0.00003 0.00001 -3.13858 D78 0.00304 0.00000 -0.00002 0.00001 -0.00001 0.00303 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D81 -0.00077 -0.00000 0.00001 -0.00001 0.00001 -0.00076 D82 -3.14098 -0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D83 3.13231 0.00000 0.00001 0.00000 0.00001 3.13233 D84 -0.00790 0.00000 -0.00001 0.00000 -0.00000 -0.00790 D85 -0.00011 0.00001 -0.00010 0.00011 0.00002 -0.00010 D86 3.14049 0.00000 -0.00047 0.00001 -0.00046 3.14002 D87 3.14121 0.00001 0.00013 0.00014 0.00027 3.14148 D88 -0.00137 0.00000 -0.00025 0.00004 -0.00021 -0.00158 D89 -3.10582 0.00000 -0.00348 0.00011 -0.00337 -3.10919 D90 0.03644 -0.00000 -0.00346 0.00005 -0.00341 0.03303 D91 0.03606 0.00000 -0.00371 0.00008 -0.00364 0.03242 D92 -3.10488 -0.00000 -0.00369 0.00002 -0.00367 -3.10855 D93 -3.14139 -0.00000 0.00001 -0.00001 0.00000 -3.14139 D94 0.00164 0.00000 -0.00000 0.00001 0.00001 0.00165 D95 0.00017 -0.00000 0.00001 0.00000 0.00001 0.00018 D96 -3.13998 0.00000 -0.00000 0.00002 0.00002 -3.13996 D97 3.14076 0.00000 -0.00002 0.00001 -0.00000 3.14076 D98 -0.00229 0.00000 -0.00000 -0.00000 -0.00001 -0.00229 D99 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00218 D100 3.13795 -0.00000 0.00001 -0.00000 0.00001 3.13796 D101 -3.13988 -0.00000 -0.00018 -0.00003 -0.00022 -3.14010 D102 0.00430 -0.00000 -0.00045 -0.00005 -0.00050 0.00380 D103 0.00106 0.00000 -0.00021 0.00003 -0.00018 0.00088 D104 -3.13794 -0.00000 -0.00047 0.00001 -0.00046 -3.13840 D105 3.14022 0.00000 0.00015 0.00005 0.00020 3.14042 D106 -0.00008 0.00000 0.00011 0.00003 0.00013 0.00005 D107 -0.00073 -0.00000 0.00017 -0.00001 0.00016 -0.00057 D108 -3.14104 -0.00000 0.00013 -0.00003 0.00010 -3.14094 D109 -0.00065 -0.00000 0.00010 -0.00003 0.00008 -0.00057 D110 -3.14103 -0.00000 -0.00003 -0.00002 -0.00005 -3.14108 D111 3.13840 0.00000 0.00037 -0.00001 0.00035 3.13875 D112 -0.00199 0.00000 0.00023 -0.00001 0.00023 -0.00176 D113 0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00003 D114 -3.14097 -0.00000 -0.00007 -0.00002 -0.00009 -3.14106 D115 3.14029 0.00000 0.00001 0.00001 0.00003 3.14032 D116 -0.00069 0.00000 -0.00003 0.00000 -0.00003 -0.00071 D117 -0.00010 0.00000 0.00004 0.00001 0.00005 -0.00005 D118 -3.14147 0.00000 -0.00003 0.00002 -0.00001 -3.14148 D119 3.14029 -0.00000 0.00017 0.00000 0.00017 3.14046 D120 -0.00109 0.00000 0.00010 0.00001 0.00012 -0.00097 D121 0.00042 0.00000 -0.00007 0.00001 -0.00007 0.00035 D122 -3.14139 -0.00000 -0.00001 -0.00001 -0.00001 -3.14140 D123 3.14140 0.00000 -0.00004 0.00002 -0.00001 3.14138 D124 -0.00041 0.00000 0.00003 0.00001 0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.016922 0.000006 NO RMS Displacement 0.002555 0.000004 NO Predicted change in Energy=-9.201426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751499 -1.724142 2.562127 2 9 0 -3.568089 -1.138263 1.734805 3 9 0 -7.012863 -1.108717 -1.431396 4 8 0 -0.873496 0.283310 -1.262185 5 7 0 -2.124904 2.040925 0.724183 6 7 0 1.548852 -1.019117 0.231424 7 7 0 -1.816679 2.740085 -0.390589 8 7 0 -3.474973 3.764850 0.741331 9 7 0 8.654784 0.946997 -1.666215 10 6 0 -1.560662 -0.212978 -0.140408 11 6 0 -0.887874 -1.565449 0.257154 12 6 0 -1.434685 0.801003 1.021440 13 6 0 -3.038416 -0.459137 -0.475600 14 6 0 -0.807848 -2.519305 -0.937997 15 6 0 0.477483 -1.387415 0.867003 16 6 0 -3.968869 -0.905257 0.464660 17 6 0 -3.520693 -0.246021 -1.769323 18 6 0 2.651147 -0.972388 1.056329 19 6 0 -5.304823 -1.130898 0.175613 20 6 0 -4.853130 -0.458584 -2.110801 21 6 0 -3.114499 2.663609 1.382877 22 6 0 2.404050 -1.324503 2.361045 23 6 0 -5.724124 -0.897984 -1.125915 24 6 0 3.947015 -0.565863 0.493154 25 6 0 -2.656672 3.761688 -0.336790 26 6 0 5.114692 -0.535019 1.271673 27 6 0 4.028184 -0.196317 -0.858089 28 6 0 6.325511 -0.147305 0.722439 29 6 0 5.234073 0.193121 -1.419157 30 6 0 6.392751 0.220204 -0.630173 31 6 0 7.639469 0.620741 -1.201299 32 1 0 -1.528674 -2.013032 1.022806 33 1 0 -0.376148 1.024241 1.177188 34 1 0 -1.856142 0.403573 1.944577 35 1 0 -0.154065 -2.108426 -1.708684 36 1 0 -1.799610 -2.682826 -1.367310 37 1 0 -0.407956 -3.485371 -0.619066 38 1 0 -1.069718 1.239025 -1.320336 39 1 0 -2.817174 0.089280 -2.522914 40 1 0 -5.989392 -1.475734 0.941310 41 1 0 -5.213888 -0.289694 -3.119119 42 1 0 -3.528240 2.290192 2.309311 43 1 0 3.087468 -1.371284 3.196780 44 1 0 -2.669768 4.526266 -1.101569 45 1 0 5.085049 -0.817820 2.318644 46 1 0 3.127582 -0.218791 -1.461074 47 1 0 7.221300 -0.127866 1.333868 48 1 0 5.284762 0.477213 -2.464951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436954 0.000000 3 F 8.752844 4.678906 0.000000 4 O 4.614740 4.273599 6.297476 0.000000 5 N 5.082073 3.634746 6.201525 2.932727 0.000000 6 N 2.562227 5.334551 8.722154 3.129689 4.806574 7 N 5.936615 4.756713 6.549571 2.772186 1.351497 8 N 7.162918 5.003616 6.402271 4.785695 2.189725 9 N 9.352848 12.857444 15.803679 9.559908 11.095601 10 C 3.864376 2.898679 5.674107 1.406016 2.479106 11 C 2.832953 3.090225 6.369874 2.393012 3.841132 12 C 3.678244 2.970026 6.385883 2.407879 1.449886 13 C 5.019111 2.372268 4.139050 2.420087 2.919639 14 C 3.913401 4.082901 6.382430 2.822066 5.029232 15 C 1.749832 4.145095 7.840000 3.024881 4.306545 16 C 5.229896 1.352103 3.591980 3.738452 3.485333 17 C 6.260824 3.616248 3.612989 2.746823 3.660044 18 C 2.537957 6.258334 9.980003 4.401749 5.656946 19 C 6.536545 2.333962 2.345286 4.868666 4.524740 20 C 7.406062 4.111201 2.355570 4.136187 4.661319 21 C 5.965646 3.844974 6.111286 4.205267 1.341981 22 C 1.712036 6.007770 10.154182 5.143458 5.875104 23 C 7.497858 3.590255 1.341110 4.994259 5.001443 24 C 3.979143 7.638463 11.140803 5.199964 6.611877 25 C 7.079102 5.397379 6.625361 4.016863 2.090327 26 C 4.702844 8.716025 12.438380 6.553510 7.703700 27 C 4.976825 8.081690 11.093506 4.941639 6.735675 28 C 6.077868 9.994509 13.545314 7.479964 8.729139 29 C 6.294441 9.444475 12.315940 6.110251 7.884340 30 C 6.767199 10.327482 13.495128 7.293954 8.814746 31 C 8.191824 11.718539 14.755840 8.519868 10.053228 32 H 2.766253 2.330532 6.075954 3.305091 4.108434 33 H 3.277690 3.895619 7.443131 2.597474 2.072922 34 H 3.421744 2.313444 6.346336 3.356095 2.059737 35 H 4.382641 4.945138 6.936816 2.537192 5.198092 36 H 4.782019 3.890542 5.446093 3.109132 5.176291 37 H 3.816576 4.586510 7.066340 3.851401 5.940722 38 H 5.212553 4.607303 6.391025 0.977383 2.436497 39 H 6.471597 4.494319 4.497824 2.324859 3.851207 40 H 6.937461 2.570258 2.609967 5.841405 5.229560 41 H 8.361820 5.195123 2.599139 4.755580 5.453859 42 H 5.873241 3.476485 6.139062 4.881683 2.131694 43 H 2.446230 6.818219 11.113309 6.189449 6.702665 44 H 8.012199 6.398350 7.122099 4.610321 3.131639 45 H 4.434001 8.678730 12.669132 7.038401 7.918217 46 H 4.908971 7.476034 10.179463 4.037361 6.121297 47 H 6.776064 10.844011 14.533415 8.510833 9.613891 48 H 7.118142 9.930794 12.442467 6.277609 8.216989 6 7 8 9 10 6 N 0.000000 7 N 5.083828 0.000000 8 N 6.955945 2.254179 0.000000 9 N 7.613206 10.700184 12.683358 0.000000 10 C 3.233759 2.974679 4.501685 10.393699 0.000000 11 C 2.497354 4.451952 5.944712 10.053559 1.562011 12 C 3.583080 2.428947 3.609103 10.442327 1.547230 13 C 4.675092 3.425622 4.417417 11.837470 1.535156 14 C 3.028554 5.383175 7.030242 10.103809 2.553825 15 C 1.299013 4.886817 6.494886 8.873270 2.558948 16 C 5.523822 4.318783 4.704294 12.935536 2.577755 17 C 5.504631 3.704240 4.732078 12.234222 2.548760 18 C 1.377573 5.986443 7.750483 6.865853 4.443897 19 C 6.854814 5.241397 5.257066 14.233082 3.867969 20 C 6.839999 4.733988 5.279335 13.588122 3.844881 21 C 6.052699 2.198947 1.324482 12.278426 3.606877 22 C 2.315147 6.473555 7.942789 7.774974 4.817852 23 C 7.399542 5.389283 5.503391 14.506856 4.332998 24 C 2.454613 6.703019 8.596660 5.395805 5.555217 25 C 6.392605 1.323690 1.353503 11.731961 4.127684 26 C 3.745889 7.844319 9.620420 4.833198 6.830669 27 C 2.830393 6.557700 8.634022 4.833805 5.634762 28 C 4.880330 8.710403 10.552478 3.511221 7.933508 29 C 4.216016 7.566907 9.657765 3.511500 6.925932 30 C 5.073620 8.590806 10.574380 2.591988 7.980244 31 C 6.468187 9.724588 11.712816 1.163380 9.298548 32 H 3.329462 4.967167 6.103378 10.940540 2.143428 33 H 2.962332 2.734443 4.159762 9.468297 2.160982 34 H 4.068529 3.303611 3.920025 11.127115 2.194221 35 H 2.801882 5.292421 7.178187 9.323800 2.833854 36 H 4.066458 5.510194 6.987542 11.070651 2.768129 37 H 3.261110 6.386940 7.988929 10.142764 3.502343 38 H 3.789997 1.917175 4.051606 9.735033 1.934314 39 H 5.279877 3.546063 4.959619 11.535833 2.710446 40 H 7.585352 6.079359 5.816014 15.070524 4.730572 41 H 7.582404 5.307114 5.862272 13.999300 4.714304 42 H 6.406716 3.228205 2.153141 12.885459 4.017257 43 H 3.359270 7.336432 8.687619 7.747139 5.838117 44 H 7.094004 2.103258 2.150440 11.890142 4.961288 45 H 4.111168 8.223898 9.836806 5.633532 7.111839 46 H 2.448971 5.860598 8.019583 5.652532 4.870711 47 H 5.846911 9.637633 11.398008 3.494381 8.905256 48 H 4.844219 7.736539 9.890488 3.495101 7.262210 11 12 13 14 15 11 C 0.000000 12 C 2.546219 0.000000 13 C 2.526992 2.530026 0.000000 14 C 1.531219 3.905991 3.071407 0.000000 15 C 1.505926 2.910226 3.876317 2.488227 0.000000 16 C 3.157759 3.105385 1.396015 3.816367 4.490480 17 C 3.574806 3.638138 1.397042 3.635719 4.923252 18 C 3.676286 4.454230 5.914505 4.281931 2.221015 19 C 4.439023 4.407452 2.451927 4.836382 5.829142 20 C 4.749275 4.804504 2.442759 4.688960 6.176203 21 C 4.910198 2.534110 3.634730 6.129412 5.438682 22 C 3.914227 4.587832 6.198051 4.756838 2.438806 23 C 5.074220 5.088907 2.797950 5.180132 6.532319 24 C 4.942774 5.577643 7.053092 5.335995 3.585018 25 C 5.644449 3.479037 4.240325 6.574989 6.146976 26 C 6.174288 6.688940 8.338579 6.625444 4.732234 27 C 5.223592 5.862612 7.081822 5.365618 4.123364 28 C 7.366176 7.823640 9.445404 7.698586 5.979816 29 C 6.586412 7.127298 8.351635 6.640299 5.509062 30 C 7.548736 8.020843 9.456866 7.710272 6.310021 31 C 8.923121 9.344161 10.756858 9.015896 7.720402 32 H 1.094156 2.815604 2.634223 2.149569 2.107211 33 H 2.795500 1.092974 3.466956 4.149348 2.577011 34 H 2.768029 1.089843 2.828302 4.236905 3.132828 35 H 2.167445 4.190268 3.544027 1.090968 2.748249 36 H 2.172252 4.239855 2.697144 1.092997 3.443167 37 H 2.164298 4.703025 4.012231 1.093121 2.719159 38 H 3.222828 2.410183 2.733698 3.786794 3.751863 39 H 3.766843 3.870435 2.131010 3.654322 4.952467 40 H 5.147971 5.092672 3.427735 5.609745 6.467905 41 H 5.633930 5.711061 3.427766 5.398301 7.034619 42 H 5.103808 2.873894 3.943916 6.409119 5.625911 43 H 4.947973 5.468163 7.200336 5.795499 3.498591 44 H 6.490783 4.462082 5.038052 7.289278 6.982269 45 H 6.362743 6.841803 8.598089 6.944566 4.864295 46 H 4.570523 5.293122 6.248876 4.588418 3.715999 47 H 8.305700 8.711285 10.423324 8.680297 6.876299 48 H 7.048670 7.576987 8.608690 6.959209 6.139110 16 17 18 19 20 16 C 0.000000 17 C 2.371947 0.000000 18 C 6.646743 6.826678 0.000000 19 C 1.385365 2.783684 8.006139 0.000000 20 C 2.759427 1.391825 8.161427 2.425638 0.000000 21 C 3.782839 4.308979 6.824206 4.544589 4.997670 22 C 6.662292 7.302441 1.373799 8.015006 8.568190 23 C 2.368734 2.386239 8.655224 1.387096 1.386256 24 C 7.923207 7.809466 1.470272 9.274513 9.177943 25 C 4.913711 4.342858 7.247428 5.586829 5.077621 26 C 9.126852 9.159752 2.511318 10.493937 10.526369 27 C 8.136653 7.603839 2.482642 9.436472 8.973060 28 C 10.325464 10.157084 3.780634 11.684654 11.536297 29 C 9.457766 8.772765 3.762705 10.740794 10.131868 30 C 10.479909 9.989565 4.273893 11.802882 11.363224 31 C 11.826141 11.208174 5.702482 13.134642 12.572079 32 H 2.737379 3.858296 4.307548 3.969282 4.825744 33 H 4.139843 4.492622 3.628450 5.471710 5.749174 34 H 2.892543 4.121377 4.795614 4.168601 5.115793 35 H 4.552337 3.847910 4.099403 5.571036 4.996487 36 H 3.349859 3.010276 5.348726 4.132265 3.850197 37 H 4.528969 4.637415 4.298855 5.491300 5.580886 38 H 4.023585 2.900729 4.937988 5.078436 4.221483 39 H 3.352776 1.084097 6.621228 3.867723 2.148280 40 H 2.152940 3.867065 8.655952 1.083438 3.411901 41 H 3.843497 2.165818 8.930802 3.401640 1.084148 42 H 3.715883 4.802884 7.099241 4.405993 5.371080 43 H 7.581131 8.342433 2.220590 8.922768 9.594609 44 H 5.800187 4.893331 7.950085 6.370102 5.534830 45 H 9.242204 9.544487 2.746126 10.613202 10.886526 46 H 7.385073 6.655473 2.670621 8.638063 8.010705 47 H 11.250766 11.181868 4.655807 12.619484 12.560532 48 H 9.804261 8.862449 4.629976 11.031677 10.187148 21 22 23 24 25 21 C 0.000000 22 C 6.878680 0.000000 23 C 5.078299 8.854830 0.000000 24 C 7.815758 2.538758 9.811351 0.000000 25 C 2.091085 7.665413 5.634228 7.938841 0.000000 26 C 8.829676 3.026153 11.106760 1.403750 9.024575 27 C 8.013677 3.778020 9.781185 1.403214 7.786196 28 C 9.871738 4.410066 12.213666 2.425903 9.853010 29 C 9.146221 4.960054 11.016287 2.426831 8.727545 30 C 10.020500 5.219506 12.178455 2.803818 9.722153 31 C 11.247183 6.624491 13.449827 4.232425 10.799234 32 H 4.951309 4.210851 4.843772 5.688408 6.038896 33 H 3.198187 3.827220 6.131890 4.656831 3.871245 34 H 2.647023 4.616159 5.107177 6.059956 4.137925 35 H 6.410479 4.870439 5.729777 4.903718 6.527126 36 H 6.154416 5.780694 4.318072 6.400512 6.582423 37 H 7.010215 4.632255 5.934064 5.359695 7.593173 38 H 3.676674 5.673738 5.125242 5.631516 3.138409 39 H 4.687299 7.287867 3.372930 7.435060 4.276854 40 H 5.059066 8.514011 2.162771 9.988037 6.338071 41 H 5.779048 9.441186 2.145512 9.851240 5.540253 42 H 1.081158 6.946996 5.175631 8.205785 3.150680 43 H 7.618071 1.080603 9.826182 2.949087 8.475179 44 H 3.136837 8.483208 6.225124 8.500278 1.081498 45 H 8.957042 2.728788 11.345027 2.165876 9.378565 46 H 7.440421 4.044093 8.884049 2.147309 7.110965 47 H 10.706236 5.068820 13.199531 3.408751 10.746816 48 H 9.493877 5.902111 11.174961 3.409979 8.853430 26 27 28 29 30 26 C 0.000000 27 C 2.414768 0.000000 28 C 1.384941 2.788939 0.000000 29 C 2.790162 1.385867 2.427665 0.000000 30 C 2.412637 2.411766 1.403261 1.402057 0.000000 31 C 3.718316 3.718435 2.452988 2.452805 1.428608 32 H 6.810343 6.141407 8.078327 7.520973 8.394561 33 H 5.708726 5.003025 6.818472 6.237496 7.052023 34 H 7.065853 6.545234 8.290750 7.850487 8.643333 35 H 6.254434 4.676632 7.193140 5.866258 7.031822 36 H 7.706159 6.356510 8.764332 7.599109 8.722714 37 H 6.540575 5.527599 7.634258 6.782621 7.744742 38 H 6.936330 5.316247 7.796426 6.390733 7.563251 39 H 8.814938 7.050683 9.704482 8.127216 9.403315 40 H 11.148756 10.258000 12.388279 11.589782 12.596160 41 H 11.225810 9.515086 12.162877 10.596361 11.881453 42 H 9.151983 8.562400 10.274043 9.750759 10.552321 43 H 2.918050 4.325211 4.255046 5.325612 5.301255 44 H 9.583669 8.199062 10.299724 9.019296 10.044582 45 H 1.084898 3.405123 2.129837 3.874966 3.388672 46 H 3.393599 1.084058 3.872930 2.146796 3.397712 47 H 2.146494 3.873674 1.084740 3.410461 2.159884 48 H 3.875035 2.148170 3.410665 1.084879 2.158728 31 32 33 34 35 31 C 0.000000 32 H 9.794807 0.000000 33 H 8.370791 3.252257 0.000000 34 H 10.005515 2.607082 1.778903 0.000000 35 H 8.273148 3.059360 4.265112 4.749054 0.000000 36 H 10.001866 2.496935 4.716255 4.527433 1.776032 37 H 9.053187 2.473770 4.854291 4.877847 1.774178 38 H 8.731918 4.034455 2.600923 3.460650 3.492086 39 H 10.553222 4.318804 4.530289 4.580484 3.547538 40 H 13.954635 4.493700 6.149310 4.649956 6.440016 41 H 13.027498 5.805707 6.602151 6.115234 5.558680 42 H 11.824939 4.916411 3.580505 2.547209 6.846692 43 H 6.635660 5.142642 4.670538 5.399760 5.925748 44 H 11.024674 6.969754 4.766299 5.190143 7.121550 45 H 4.580886 6.844637 5.875440 7.057752 6.733005 46 H 4.596676 5.574018 4.558693 6.068220 3.794896 47 H 2.676257 8.956151 7.685904 9.113471 8.220447 48 H 2.676203 8.049141 6.753541 8.392965 6.069457 36 37 38 39 40 36 H 0.000000 37 H 1.772188 0.000000 38 H 3.989470 4.821788 0.000000 39 H 3.171029 4.712441 2.412822 0.000000 40 H 4.933667 6.133991 6.057075 4.951069 0.000000 41 H 4.522523 6.289643 4.769355 2.498664 4.300603 42 H 6.421575 7.188095 4.508173 5.357241 4.702223 43 H 6.814293 5.589994 6.670851 8.349427 9.353472 44 H 7.266278 8.338761 3.662508 4.661415 7.156623 45 H 8.028888 6.776362 7.440024 9.311748 11.179139 46 H 5.509762 4.886670 4.445488 6.046696 9.511601 47 H 9.757100 8.561094 8.812160 10.756062 13.285075 48 H 7.834474 7.177492 6.501532 8.111425 11.938306 41 42 43 44 45 41 H 0.000000 42 H 6.242202 0.000000 43 H 10.486797 7.613251 0.000000 44 H 5.808314 4.167866 9.295303 0.000000 45 H 11.658314 9.156887 2.251172 10.019696 0.000000 46 H 8.504955 8.050514 4.798484 7.500272 4.298463 47 H 13.209435 11.061243 4.701606 11.199354 2.451405 48 H 10.546930 10.185748 6.348247 9.029296 4.959816 46 47 48 46 H 0.000000 47 H 4.957670 0.000000 48 H 2.479035 4.306660 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739609 0.0623823 0.0595050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4652955143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000005 -0.000078 0.000063 Rot= 1.000000 -0.000036 -0.000008 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2519 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1449 724. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941565 A.U. after 7 cycles NFock= 7 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 0.000019112 -0.000009583 0.000052151 2 9 0.000006632 -0.000008827 0.000004249 3 9 0.000041888 0.000005143 0.000008965 4 8 0.000004848 0.000003497 0.000021641 5 7 0.000053082 -0.000037274 -0.000061809 6 7 -0.000002254 -0.000002760 -0.000040776 7 7 0.000005805 -0.000025060 0.000020014 8 7 -0.000056456 0.000019591 0.000032533 9 7 0.000039969 0.000016651 -0.000022077 10 6 -0.000018898 0.000053574 -0.000039908 11 6 0.000004064 -0.000045551 0.000002491 12 6 -0.000008981 0.000008219 0.000045749 13 6 0.000017192 -0.000009136 0.000057236 14 6 0.000003581 0.000014349 -0.000001468 15 6 -0.000013086 0.000006912 -0.000024399 16 6 -0.000021729 0.000010761 -0.000045319 17 6 -0.000020416 -0.000008095 -0.000023563 18 6 -0.000000543 -0.000007024 0.000002966 19 6 0.000044438 -0.000004089 0.000034840 20 6 0.000036291 0.000013810 -0.000001439 21 6 -0.000019069 0.000048444 0.000001774 22 6 -0.000006957 0.000000222 -0.000013209 23 6 -0.000077798 -0.000006844 -0.000019958 24 6 -0.000004458 0.000007056 -0.000002206 25 6 0.000016798 -0.000024373 0.000027715 26 6 0.000001045 -0.000015184 0.000031525 27 6 0.000002896 0.000001172 -0.000008782 28 6 0.000045009 0.000005755 0.000009875 29 6 -0.000014647 0.000007228 -0.000029304 30 6 -0.000000861 0.000002832 -0.000003837 31 6 -0.000058962 -0.000021299 0.000037717 32 1 -0.000012283 0.000011280 -0.000012504 33 1 -0.000000098 -0.000008448 -0.000003200 34 1 0.000009984 0.000008487 -0.000006599 35 1 0.000004471 0.000000236 -0.000008945 36 1 0.000007057 0.000003998 0.000002878 37 1 -0.000000851 0.000006953 0.000000102 38 1 -0.000011592 -0.000019232 0.000003103 39 1 -0.000003966 0.000004478 -0.000001604 40 1 -0.000009669 -0.000000867 -0.000006554 41 1 -0.000004035 0.000003395 -0.000002900 42 1 0.000010916 -0.000009665 -0.000007031 43 1 -0.000000448 -0.000000361 -0.000002425 44 1 0.000001603 -0.000004390 0.000009549 45 1 -0.000010758 0.000000498 -0.000017976 46 1 0.000005413 0.000002527 0.000001161 47 1 -0.000003858 -0.000000989 -0.000005483 48 1 0.000000585 0.000001984 0.000005042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077798 RMS 0.000021965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050886 RMS 0.000012249 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.23D-07 DEPred=-9.20D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.79D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00245 0.00331 0.00372 0.00507 Eigenvalues --- 0.00754 0.00973 0.01282 0.01439 0.01498 Eigenvalues --- 0.01757 0.01788 0.01812 0.02009 0.02050 Eigenvalues --- 0.02063 0.02125 0.02131 0.02157 0.02169 Eigenvalues --- 0.02172 0.02179 0.02190 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02270 0.02279 Eigenvalues --- 0.02414 0.02481 0.02509 0.02862 0.03603 Eigenvalues --- 0.03863 0.04822 0.04923 0.05072 0.05390 Eigenvalues --- 0.05598 0.05621 0.05682 0.05887 0.06001 Eigenvalues --- 0.06693 0.07983 0.08760 0.09354 0.12608 Eigenvalues --- 0.14793 0.15708 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16014 0.16036 Eigenvalues --- 0.16057 0.16148 0.16166 0.16431 0.17066 Eigenvalues --- 0.17645 0.18771 0.19521 0.21982 0.22299 Eigenvalues --- 0.22665 0.22983 0.23426 0.23980 0.24152 Eigenvalues --- 0.24431 0.24546 0.24784 0.24974 0.25003 Eigenvalues --- 0.25084 0.25734 0.25789 0.26148 0.26273 Eigenvalues --- 0.26900 0.27830 0.28595 0.29350 0.31481 Eigenvalues --- 0.31812 0.32734 0.33651 0.34338 0.34438 Eigenvalues --- 0.34459 0.34520 0.34621 0.34820 0.35199 Eigenvalues --- 0.35400 0.35403 0.35475 0.35486 0.35539 Eigenvalues --- 0.35612 0.35675 0.35875 0.35956 0.36385 Eigenvalues --- 0.37491 0.40222 0.41449 0.41704 0.42393 Eigenvalues --- 0.42845 0.43586 0.45036 0.45819 0.46274 Eigenvalues --- 0.46686 0.46979 0.47425 0.47506 0.47535 Eigenvalues --- 0.48109 0.48401 0.49100 0.51076 0.52321 Eigenvalues --- 0.53079 0.55275 0.56351 0.58982 0.62519 Eigenvalues --- 0.63774 0.69810 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.20712166D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.56078 -2.00000 0.96782 -0.52861 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00630163 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30670 0.00004 -0.00021 0.00016 -0.00005 3.30666 R2 3.23528 -0.00001 0.00008 -0.00004 0.00004 3.23532 R3 2.55510 0.00001 -0.00003 0.00004 0.00000 2.55511 R4 2.53433 -0.00004 -0.00002 -0.00007 -0.00009 2.53424 R5 2.65699 -0.00003 0.00008 -0.00008 0.00000 2.65699 R6 1.84699 -0.00002 0.00002 -0.00003 -0.00001 1.84697 R7 2.55396 -0.00005 0.00005 -0.00006 -0.00000 2.55396 R8 2.73989 -0.00003 -0.00004 -0.00007 -0.00011 2.73978 R9 2.53598 0.00004 0.00001 0.00005 0.00007 2.53604 R10 2.45478 0.00002 0.00005 -0.00001 0.00004 2.45482 R11 2.60324 0.00001 -0.00006 0.00004 -0.00002 2.60322 R12 2.50141 0.00001 0.00003 -0.00000 0.00003 2.50144 R13 2.50291 -0.00001 -0.00004 -0.00001 -0.00005 2.50286 R14 2.55775 0.00002 -0.00007 0.00005 -0.00001 2.55774 R15 2.19847 0.00005 -0.00001 0.00003 0.00001 2.19848 R16 2.95177 0.00001 0.00002 0.00010 0.00012 2.95189 R17 2.92384 0.00001 0.00004 -0.00000 0.00004 2.92388 R18 2.90102 -0.00001 0.00004 -0.00001 0.00003 2.90105 R19 2.89358 -0.00002 0.00004 -0.00003 0.00001 2.89359 R20 2.84579 -0.00001 0.00004 -0.00002 0.00003 2.84581 R21 2.06765 -0.00001 0.00000 -0.00002 -0.00002 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05950 -0.00001 0.00000 -0.00003 -0.00003 2.05948 R24 2.63809 -0.00002 0.00009 -0.00004 0.00005 2.63814 R25 2.64003 0.00003 -0.00007 0.00006 -0.00001 2.64002 R26 2.06163 0.00001 -0.00002 0.00001 -0.00000 2.06163 R27 2.06546 -0.00001 -0.00001 -0.00002 -0.00003 2.06543 R28 2.06570 -0.00000 -0.00001 -0.00001 -0.00002 2.06568 R29 2.61796 -0.00002 -0.00007 -0.00002 -0.00009 2.61787 R30 2.63017 -0.00002 0.00006 -0.00004 0.00002 2.63018 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59610 -0.00000 0.00002 -0.00001 0.00001 2.59612 R33 2.77841 -0.00000 0.00007 0.00002 0.00009 2.77850 R34 2.62123 0.00002 0.00007 0.00002 0.00010 2.62133 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61964 0.00002 -0.00007 0.00004 -0.00002 2.61962 R37 2.04874 0.00000 0.00001 0.00001 0.00002 2.04876 R38 2.04309 -0.00001 0.00000 -0.00002 -0.00001 2.04308 R39 2.04204 -0.00000 -0.00001 -0.00001 -0.00002 2.04202 R40 2.65270 0.00001 -0.00000 0.00004 0.00004 2.65274 R41 2.65169 0.00001 0.00003 0.00003 0.00006 2.65175 R42 2.04373 -0.00001 0.00000 -0.00001 -0.00000 2.04373 R43 2.61716 0.00002 -0.00005 0.00002 -0.00003 2.61713 R44 2.05016 -0.00002 0.00002 -0.00004 -0.00002 2.05014 R45 2.61891 -0.00001 -0.00002 -0.00002 -0.00003 2.61888 R46 2.04857 -0.00001 -0.00003 -0.00001 -0.00004 2.04853 R47 2.65178 0.00001 0.00004 0.00002 0.00006 2.65184 R48 2.04986 -0.00001 0.00001 -0.00001 0.00000 2.04987 R49 2.64950 0.00002 -0.00002 0.00002 0.00001 2.64951 R50 2.05012 -0.00001 0.00002 -0.00001 0.00001 2.05014 R51 2.69968 -0.00003 -0.00001 -0.00004 -0.00005 2.69963 A1 1.56325 -0.00001 0.00004 -0.00005 -0.00001 1.56325 A2 1.86973 -0.00002 -0.00012 -0.00000 -0.00012 1.86960 A3 2.09780 0.00001 0.00004 0.00001 0.00004 2.09785 A4 1.91028 -0.00000 -0.00000 0.00001 0.00001 1.91029 A5 2.27473 -0.00001 -0.00005 -0.00002 -0.00007 2.27467 A6 1.95690 -0.00002 -0.00002 -0.00000 -0.00003 1.95687 A7 1.79365 -0.00001 -0.00002 -0.00003 -0.00005 1.79360 A8 1.79193 -0.00005 0.00006 -0.00007 -0.00001 1.79192 A9 1.87359 0.00001 -0.00005 0.00002 -0.00003 1.87356 A10 1.90498 0.00000 -0.00010 -0.00004 -0.00013 1.90485 A11 1.93141 -0.00000 0.00005 -0.00000 0.00005 1.93146 A12 1.91904 -0.00001 0.00003 -0.00001 0.00001 1.91905 A13 1.90853 -0.00001 0.00001 -0.00001 -0.00000 1.90853 A14 1.92561 0.00002 0.00005 0.00004 0.00010 1.92571 A15 1.94252 0.00002 0.00001 0.00003 0.00004 1.94256 A16 1.97276 -0.00000 -0.00001 -0.00003 -0.00003 1.97272 A17 1.85463 -0.00002 -0.00002 -0.00009 -0.00011 1.85452 A18 1.92021 -0.00002 0.00007 -0.00008 -0.00002 1.92019 A19 1.89860 0.00000 0.00004 0.00006 0.00010 1.89871 A20 1.87127 0.00002 -0.00010 0.00012 0.00002 1.87129 A21 1.94737 -0.00002 0.00006 -0.00016 -0.00010 1.94726 A22 1.89188 0.00001 0.00006 0.00002 0.00007 1.89195 A23 1.87698 0.00000 -0.00007 0.00005 -0.00002 1.87696 A24 1.89623 -0.00000 -0.00010 -0.00002 -0.00012 1.89610 A25 1.94506 0.00001 0.00004 0.00009 0.00013 1.94519 A26 1.90531 -0.00000 0.00003 0.00002 0.00005 1.90536 A27 2.14810 0.00002 -0.00013 0.00009 -0.00003 2.14806 A28 2.10603 -0.00001 0.00007 -0.00005 0.00003 2.10606 A29 2.02905 -0.00001 0.00005 -0.00005 0.00001 2.02906 A30 1.92633 0.00001 -0.00005 0.00005 -0.00001 1.92632 A31 1.93088 -0.00000 -0.00004 0.00000 -0.00004 1.93084 A32 1.91976 -0.00001 0.00000 -0.00005 -0.00004 1.91972 A33 1.89931 -0.00000 0.00001 0.00001 0.00003 1.89933 A34 1.89623 0.00000 0.00006 -0.00001 0.00004 1.89628 A35 1.89054 0.00000 0.00002 -0.00000 0.00002 1.89056 A36 1.98164 0.00001 0.00003 0.00000 0.00003 1.98167 A37 2.10776 0.00002 0.00003 0.00005 0.00007 2.10784 A38 2.19339 -0.00003 -0.00005 -0.00005 -0.00010 2.19330 A39 2.08313 -0.00001 -0.00001 -0.00001 -0.00002 2.08312 A40 2.04179 -0.00000 0.00007 -0.00004 0.00003 2.04182 A41 2.15827 0.00001 -0.00006 0.00005 -0.00001 2.15825 A42 2.13458 0.00000 -0.00001 0.00002 0.00000 2.13458 A43 2.05656 0.00000 -0.00005 0.00001 -0.00004 2.05652 A44 2.09202 -0.00001 0.00006 -0.00003 0.00003 2.09205 A45 1.99993 0.00001 0.00004 -0.00002 0.00002 1.99994 A46 2.07746 0.00002 0.00011 0.00002 0.00013 2.07759 A47 2.20580 -0.00003 -0.00015 0.00000 -0.00014 2.20565 A48 2.04871 0.00000 0.00002 0.00000 0.00002 2.04873 A49 2.11029 0.00001 0.00006 0.00004 0.00010 2.11039 A50 2.12419 -0.00001 -0.00008 -0.00004 -0.00012 2.12406 A51 2.06644 0.00000 -0.00002 0.00002 -0.00000 2.06644 A52 2.12111 0.00000 0.00002 0.00001 0.00002 2.12113 A53 2.09564 -0.00000 0.00000 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-0.00000 0.00052 -0.00010 0.00042 -3.11711 D61 1.06253 -0.00001 0.00057 -0.00015 0.00042 1.06295 D62 -1.02541 -0.00001 0.00057 -0.00012 0.00045 -1.02496 D63 1.93341 -0.00002 -0.00112 -0.00075 -0.00187 1.93154 D64 -1.23986 -0.00002 -0.00098 -0.00077 -0.00176 -1.24162 D65 -2.16642 -0.00001 -0.00106 -0.00080 -0.00186 -2.16828 D66 0.94349 -0.00001 -0.00092 -0.00082 -0.00174 0.94175 D67 -0.10447 -0.00000 -0.00103 -0.00070 -0.00173 -0.10620 D68 3.00544 -0.00000 -0.00089 -0.00073 -0.00162 3.00382 D69 -0.00127 -0.00000 -0.00005 0.00002 -0.00002 -0.00129 D70 3.14124 0.00000 -0.00005 0.00008 0.00003 3.14127 D71 3.13577 -0.00001 -0.00000 -0.00004 -0.00004 3.13573 D72 -0.00491 -0.00000 -0.00001 0.00002 0.00001 -0.00490 D73 3.14132 -0.00000 0.00004 -0.00005 -0.00001 3.14131 D74 0.00807 -0.00000 0.00004 -0.00008 -0.00004 0.00803 D75 0.00417 0.00000 -0.00000 0.00001 0.00001 0.00418 D76 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12910 D77 -3.13858 0.00000 0.00000 0.00003 0.00003 -3.13855 D78 0.00303 0.00000 -0.00002 0.00004 0.00002 0.00306 D79 0.00212 -0.00000 0.00001 -0.00003 -0.00002 0.00210 D80 -3.13945 -0.00000 -0.00002 -0.00001 -0.00003 -3.13948 D81 -0.00076 -0.00000 0.00002 -0.00003 -0.00001 -0.00078 D82 -3.14099 -0.00000 -0.00002 0.00001 -0.00001 -3.14100 D83 3.13233 -0.00000 0.00001 -0.00000 0.00001 3.13233 D84 -0.00790 0.00000 -0.00002 0.00004 0.00001 -0.00789 D85 -0.00010 0.00000 -0.00007 -0.00000 -0.00007 -0.00017 D86 3.14002 0.00000 -0.00105 -0.00011 -0.00116 3.13887 D87 3.14148 0.00000 0.00049 0.00010 0.00059 -3.14111 D88 -0.00158 0.00000 -0.00049 -0.00001 -0.00050 -0.00208 D89 -3.10919 0.00000 -0.00764 -0.00101 -0.00865 -3.11783 D90 0.03303 -0.00000 -0.00766 -0.00109 -0.00875 0.02428 D91 0.03242 0.00000 -0.00822 -0.00112 -0.00934 0.02308 D92 -3.10855 -0.00000 -0.00824 -0.00119 -0.00944 -3.11799 D93 -3.14139 -0.00000 0.00002 -0.00003 -0.00002 -3.14141 D94 0.00165 0.00000 0.00001 0.00000 0.00001 0.00166 D95 0.00018 -0.00000 0.00004 -0.00005 -0.00001 0.00017 D96 -3.13996 0.00000 0.00003 -0.00001 0.00002 -3.13994 D97 3.14076 0.00000 -0.00003 0.00006 0.00004 3.14079 D98 -0.00229 0.00000 -0.00002 0.00002 0.00000 -0.00229 D99 -0.00218 0.00000 0.00001 0.00002 0.00003 -0.00215 D100 3.13796 -0.00000 0.00001 -0.00002 -0.00000 3.13795 D101 -3.14010 -0.00000 -0.00045 -0.00013 -0.00057 -3.14068 D102 0.00380 -0.00000 -0.00105 -0.00021 -0.00126 0.00254 D103 0.00088 0.00000 -0.00042 -0.00005 -0.00048 0.00040 D104 -3.13840 0.00000 -0.00102 -0.00014 -0.00116 -3.13956 D105 3.14042 0.00000 0.00038 0.00012 0.00050 3.14092 D106 0.00005 0.00000 0.00027 0.00008 0.00035 0.00040 D107 -0.00057 -0.00000 0.00035 0.00005 0.00040 -0.00017 D108 -3.14094 -0.00000 0.00024 0.00001 0.00025 -3.14069 D109 -0.00057 -0.00000 0.00021 0.00002 0.00022 -0.00034 D110 -3.14108 -0.00000 -0.00009 -0.00001 -0.00009 -3.14117 D111 3.13875 -0.00000 0.00079 0.00010 0.00090 3.13965 D112 -0.00176 0.00000 0.00050 0.00008 0.00058 -0.00118 D113 -0.00003 0.00000 -0.00007 -0.00001 -0.00008 -0.00011 D114 -3.14106 -0.00000 -0.00017 -0.00003 -0.00021 -3.14127 D115 3.14032 0.00000 0.00004 0.00003 0.00008 3.14039 D116 -0.00071 0.00000 -0.00006 0.00001 -0.00005 -0.00076 D117 -0.00005 0.00000 0.00009 0.00002 0.00011 0.00006 D118 -3.14148 0.00000 -0.00005 0.00003 -0.00003 -3.14151 D119 3.14046 -0.00000 0.00038 0.00005 0.00042 3.14089 D120 -0.00097 0.00000 0.00024 0.00005 0.00029 -0.00068 D121 0.00035 -0.00000 -0.00015 -0.00003 -0.00018 0.00017 D122 -3.14140 -0.00000 -0.00001 -0.00003 -0.00005 -3.14145 D123 3.14138 0.00000 -0.00005 -0.00000 -0.00005 3.14133 D124 -0.00037 -0.00000 0.00009 -0.00000 0.00008 -0.00029 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.042345 0.000006 NO RMS Displacement 0.006302 0.000004 NO Predicted change in Energy=-9.799769D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751639 -1.722244 2.561313 2 9 0 -3.568431 -1.139944 1.733542 3 9 0 -7.012091 -1.108739 -1.433803 4 8 0 -0.873523 0.286642 -1.260755 5 7 0 -2.127047 2.040527 0.727698 6 7 0 1.549424 -1.018502 0.230354 7 7 0 -1.819765 2.741337 -0.386297 8 7 0 -3.479245 3.762771 0.746983 9 7 0 8.657559 0.939987 -1.667583 10 6 0 -1.560835 -0.211587 -0.139927 11 6 0 -0.887392 -1.564288 0.255987 12 6 0 -1.435649 0.800934 1.023304 13 6 0 -3.038356 -0.458110 -0.475946 14 6 0 -0.806922 -2.516689 -0.940299 15 6 0 0.477912 -1.386322 0.866009 16 6 0 -3.968924 -0.905733 0.463528 17 6 0 -3.520285 -0.243845 -1.769604 18 6 0 2.651564 -0.971328 1.055425 19 6 0 -5.304610 -1.131750 0.173763 20 6 0 -4.852500 -0.456716 -2.111789 21 6 0 -3.117471 2.661180 1.387136 22 6 0 2.404262 -1.322777 2.360287 23 6 0 -5.723610 -0.897632 -1.127700 24 6 0 3.947803 -0.565826 0.492248 25 6 0 -2.661020 3.761852 -0.331191 26 6 0 5.113210 -0.524888 1.273735 27 6 0 4.031694 -0.207756 -0.861948 28 6 0 6.324557 -0.139011 0.724415 29 6 0 5.238124 0.179812 -1.423105 30 6 0 6.394572 0.216671 -0.631245 31 6 0 7.641831 0.615297 -1.202458 32 1 0 -1.527999 -2.012963 1.021147 33 1 0 -0.377273 1.024884 1.179101 34 1 0 -1.856604 0.401989 1.945999 35 1 0 -0.152955 -2.104808 -1.710291 36 1 0 -1.798546 -2.679761 -1.370064 37 1 0 -0.407051 -3.483083 -0.622376 38 1 0 -1.071022 1.242137 -1.318059 39 1 0 -2.816645 0.092646 -2.522555 40 1 0 -5.989357 -1.477793 0.938765 41 1 0 -5.213013 -0.286919 -3.120052 42 1 0 -3.530661 2.286173 2.313167 43 1 0 3.087708 -1.370047 3.195956 44 1 0 -2.675041 4.527313 -1.095066 45 1 0 5.081208 -0.797664 2.323282 46 1 0 3.132836 -0.237807 -1.467162 47 1 0 7.218566 -0.111608 1.338142 48 1 0 5.290974 0.454805 -2.471230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437035 0.000000 3 F 8.752876 4.678872 0.000000 4 O 4.613564 4.273581 6.297544 0.000000 5 N 5.080101 3.633827 6.201098 2.932812 0.000000 6 N 2.562242 5.335425 8.722219 3.130092 4.808477 7 N 5.934987 4.755617 6.548329 2.772288 1.351496 8 N 7.160835 5.001786 6.400659 4.785841 2.189734 9 N 9.352786 12.859572 15.804742 9.562107 11.102085 10 C 3.863459 2.898651 5.674080 1.406018 2.478989 11 C 2.833001 3.090503 6.369840 2.393040 3.841087 12 C 3.676429 2.969882 6.385995 2.407781 1.449829 13 C 5.018669 2.372280 4.139007 2.420142 2.919320 14 C 3.914274 4.082988 6.382005 2.822374 5.029231 15 C 1.749807 4.145625 7.840047 3.024617 4.306766 16 C 5.229828 1.352104 3.591928 3.738505 3.484643 17 C 6.260339 3.616262 3.612965 2.746943 3.660052 18 C 2.537969 6.259122 9.980048 4.401524 5.658074 19 C 6.536607 2.333944 2.345269 4.868697 4.524057 20 C 7.405796 4.111229 2.355554 4.136315 4.661223 21 C 5.963481 3.843423 6.110487 4.205361 1.342016 22 C 1.712059 6.008269 10.154242 5.142572 5.874515 23 C 7.497843 3.590295 1.341062 4.994353 5.001054 24 C 3.979169 7.639646 11.141082 5.200471 6.614553 25 C 7.077297 5.395750 6.623461 4.017005 2.090295 26 C 4.702639 8.715538 12.437627 6.551579 7.700703 27 C 4.977062 8.085013 11.095223 4.946173 6.746247 28 C 6.077683 9.994569 13.544905 7.478932 8.728116 29 C 6.294597 9.447835 12.317802 6.114736 7.895186 30 C 6.767164 10.329281 13.495904 7.295641 8.819930 31 C 8.191753 11.720535 14.756804 8.521893 10.059213 32 H 2.766474 2.330887 6.076156 3.305087 4.108010 33 H 3.275921 3.895815 7.443147 2.596953 2.072923 34 H 3.419636 2.313665 6.346999 3.356044 2.059661 35 H 4.383063 4.945344 6.936595 2.537781 5.198522 36 H 4.782887 3.890489 5.445478 3.109206 5.175871 37 H 3.818245 4.586390 7.065584 3.851747 5.940653 38 H 5.211447 4.606911 6.390330 0.977375 2.436747 39 H 6.470872 4.494310 4.497830 2.324973 3.851484 40 H 6.937827 2.570349 2.609840 5.841479 5.228820 41 H 8.361527 5.195159 2.599136 4.755748 5.453931 42 H 5.870867 3.475006 6.138857 4.881745 2.131709 43 H 2.446229 6.818782 11.113456 6.188558 6.702089 44 H 8.010506 6.396637 7.119679 4.610446 3.131593 45 H 4.433584 8.676474 12.667294 7.034192 7.909498 46 H 4.909405 7.480998 10.182297 4.045807 6.137963 47 H 6.775798 10.843114 14.532362 8.508512 9.609621 48 H 7.118397 9.935410 12.445334 6.284468 8.232538 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.958088 2.254224 0.000000 9 N 7.613371 10.707981 12.692527 0.000000 10 C 3.234491 2.974476 4.501381 10.395933 0.000000 11 C 2.497321 4.451995 5.944438 10.053736 1.562074 12 C 3.584659 2.428927 3.609032 10.446677 1.547248 13 C 4.675535 3.424830 4.416534 11.839304 1.535172 14 C 3.027765 5.383272 7.029926 10.102176 2.553914 15 C 1.299033 4.887245 6.495107 8.873411 2.558984 16 C 5.524423 4.317662 4.702665 12.937403 2.577768 17 C 5.504715 3.703596 4.731582 12.235676 2.548791 18 C 1.377563 5.987923 7.752009 6.865848 4.444139 19 C 6.855203 5.240097 5.255176 14.234634 3.867939 20 C 6.840020 4.733112 5.278492 13.589327 3.844917 21 C 6.054594 2.198984 1.324454 12.285973 3.606637 22 C 2.315156 6.473264 7.942367 7.774803 4.817448 23 C 7.399726 5.388115 5.501906 14.508148 4.333019 24 C 2.454735 6.706266 8.600155 5.395753 5.556097 25 C 6.394917 1.323706 1.353496 11.741342 4.127373 26 C 3.746047 7.841560 9.617264 4.833180 6.829310 27 C 2.830565 6.569853 8.646846 4.833734 5.638946 28 C 4.880522 8.709768 10.551727 3.511238 7.932954 29 C 4.216205 7.579589 9.671577 3.511434 6.930049 30 C 5.073801 8.597049 10.581427 2.591967 7.982061 31 C 6.468359 9.731801 11.721145 1.163387 9.300633 32 H 3.329390 4.966829 6.102592 10.940510 2.143391 33 H 2.964406 2.734496 4.159926 9.473067 2.160906 34 H 4.069676 3.303561 3.919880 11.130815 2.194321 35 H 2.800760 5.293046 7.178502 9.321896 2.834159 36 H 4.065713 5.509678 6.986620 11.068930 2.767964 37 H 3.260231 6.387089 7.988487 10.140176 3.502379 38 H 3.791413 1.917393 4.051855 9.739546 1.934225 39 H 5.279746 3.545833 4.959711 11.537171 2.710449 40 H 7.585909 6.078022 5.813859 15.072188 4.730609 41 H 7.582281 5.306401 5.861732 14.000276 4.714364 42 H 6.408295 3.228226 2.153118 12.892296 4.017050 43 H 3.359271 7.336165 8.687242 7.746839 5.837731 44 H 7.096401 2.103226 2.150445 11.900610 4.960940 45 H 4.111279 8.215215 9.826680 5.633536 7.108278 46 H 2.449130 5.879781 8.039072 5.652428 4.877785 47 H 5.847121 9.633505 11.393131 3.494416 8.903514 48 H 4.844417 7.754855 9.910412 3.495017 7.268172 11 12 13 14 15 11 C 0.000000 12 C 2.546299 0.000000 13 C 2.527055 2.530140 0.000000 14 C 1.531223 3.906106 3.071266 0.000000 15 C 1.505939 2.910420 3.876411 2.488228 0.000000 16 C 3.157944 3.105405 1.396042 3.816303 4.490802 17 C 3.574734 3.638352 1.397039 3.635370 4.923139 18 C 3.676263 4.455026 5.914700 4.281610 2.221004 19 C 4.439106 4.407476 2.451901 4.836154 5.829371 20 C 4.749228 4.804722 2.442765 4.688558 6.176143 21 C 4.909922 2.534050 3.634185 6.129104 5.438807 22 C 3.914254 4.587220 6.197900 4.757205 2.438796 23 C 5.074252 5.089062 2.797955 5.179796 6.532425 24 C 4.942858 5.579570 7.053752 5.335304 3.585115 25 C 5.644317 3.478969 4.239271 6.574860 6.147348 26 C 6.174413 6.686410 8.337498 6.627004 4.732261 27 C 5.223731 5.870560 7.085005 5.361858 4.123617 28 C 7.366345 7.822636 9.444937 7.699521 5.979890 29 C 6.586591 7.135121 8.354890 6.636777 5.509305 30 C 7.548906 8.024416 9.458307 7.708975 6.310168 31 C 8.923301 9.348215 10.758551 9.014405 7.720542 32 H 1.094146 2.815413 2.634395 2.149642 2.107231 33 H 2.795742 1.092972 3.466961 4.149602 2.577456 34 H 2.767988 1.089829 2.828803 4.236890 3.132794 35 H 2.167443 4.190607 3.544117 1.090967 2.748007 36 H 2.172217 4.239710 2.696723 1.092981 3.443148 37 H 2.164261 4.703093 4.011942 1.093110 2.719349 38 H 3.222944 2.410310 2.733203 3.786982 3.752086 39 H 3.766663 3.870650 2.130985 3.653923 4.952153 40 H 5.148176 5.092739 3.427764 5.609618 6.468325 41 H 5.633854 5.711331 3.427789 5.397855 7.034487 42 H 5.103422 2.873805 3.943678 6.408688 5.625846 43 H 4.947986 5.467572 7.200220 5.795822 3.498565 44 H 6.490658 4.462005 5.036839 7.289156 6.982694 45 H 6.362829 6.834829 8.595248 6.948099 4.864205 46 H 4.570670 5.305889 6.254171 4.581766 3.716369 47 H 8.305895 8.707887 10.421873 8.682406 6.876352 48 H 7.048876 7.588085 8.613496 6.953982 6.139420 16 17 18 19 20 16 C 0.000000 17 C 2.371973 0.000000 18 C 6.647218 6.826547 0.000000 19 C 1.385318 2.783678 8.006483 0.000000 20 C 2.759453 1.391833 8.161314 2.425658 0.000000 21 C 3.781651 4.308879 6.825460 4.543365 4.997407 22 C 6.662516 7.302079 1.373805 8.015240 8.567970 23 C 2.368754 2.386236 8.655346 1.387147 1.386243 24 C 7.924072 7.809737 1.470318 9.275173 9.178139 25 C 4.912081 4.342001 7.249086 5.584880 5.076360 26 C 9.126151 9.158501 2.511308 10.493292 10.525293 27 C 8.139653 7.606414 2.482764 9.438911 8.975132 28 C 10.325292 10.156379 3.780634 11.684445 11.535666 29 C 9.460841 8.775493 3.762782 10.743343 10.134108 30 C 10.481429 9.990612 4.273910 11.804115 11.364070 31 C 11.827877 11.209488 5.702471 13.136076 12.573162 32 H 2.737702 3.858403 4.307542 3.969558 4.825919 33 H 4.139962 4.492557 3.629601 5.471785 5.749153 34 H 2.893052 4.121971 4.796113 4.169163 5.116484 35 H 4.552460 3.847807 4.098693 5.571001 4.996312 36 H 3.349594 3.009603 5.348384 4.131855 3.849510 37 H 4.528671 4.636920 4.298727 5.490782 5.580257 38 H 4.023088 2.900160 4.938674 5.077809 4.220863 39 H 3.352790 1.084099 6.620822 3.867718 2.148309 40 H 2.152964 3.867067 8.656537 1.083445 3.411879 41 H 3.843532 2.165847 8.930543 3.401668 1.084157 42 H 3.715037 4.803136 7.100221 4.405240 5.371306 43 H 7.581412 8.342105 2.220603 8.923085 9.594438 44 H 5.798391 4.892176 7.951879 6.367853 5.533136 45 H 9.239872 9.541704 2.746050 10.611185 10.884147 46 H 7.389768 6.659995 2.670790 8.641889 8.014303 47 H 11.249689 11.180273 4.655809 12.618494 12.559131 48 H 9.808648 8.866717 4.630079 11.035376 10.190688 21 22 23 24 25 21 C 0.000000 22 C 6.878115 0.000000 23 C 5.077549 8.854892 0.000000 24 C 7.818726 2.538713 9.811756 0.000000 25 C 2.091046 7.665154 5.632466 7.942505 0.000000 26 C 8.826550 3.025826 11.105967 1.403770 9.021673 27 C 8.024944 3.778175 9.783278 1.403246 7.799482 28 C 9.870773 4.409772 12.213278 2.425908 9.852494 29 C 9.158089 4.960101 11.018519 2.426826 8.741840 30 C 10.026387 5.219362 12.179428 2.803786 9.729444 31 C 11.254075 6.624305 13.451006 4.232367 10.807806 32 H 4.950553 4.210977 4.844034 5.688439 6.038298 33 H 3.198348 3.826701 6.131943 4.659227 3.871367 34 H 2.646895 4.615348 5.107874 6.061452 4.137797 35 H 6.410698 4.870373 5.729650 4.902638 6.527635 36 H 6.153647 5.781048 4.317506 6.399801 6.581603 37 H 7.009742 4.633215 5.933440 5.358874 7.593040 38 H 3.676917 5.673325 5.124591 5.633342 3.138625 39 H 4.687595 7.287211 3.372939 7.435078 4.276607 40 H 5.057654 8.514551 2.162749 9.988904 6.335968 41 H 5.779042 9.440868 2.145494 9.851246 5.539220 42 H 1.081152 6.946226 5.175442 8.208353 3.150640 43 H 7.617537 1.080591 9.826318 2.948995 8.474966 44 H 3.136802 8.483062 6.222931 8.504216 1.081495 45 H 8.947530 2.728214 11.342987 2.165881 9.368965 46 H 7.457713 4.044422 8.887476 2.147337 7.131373 47 H 10.701608 5.068455 13.198414 3.408775 10.742281 48 H 9.510889 5.902241 11.178337 3.409985 8.874150 26 27 28 29 30 26 C 0.000000 27 C 2.414827 0.000000 28 C 1.384924 2.788994 0.000000 29 C 2.790189 1.385850 2.427720 0.000000 30 C 2.412623 2.411753 1.403291 1.402060 0.000000 31 C 3.718263 3.718394 2.452964 2.452782 1.428581 32 H 6.810567 6.141254 8.078513 7.520841 8.394569 33 H 5.705799 5.012411 6.817324 6.246463 7.056092 34 H 7.063239 6.551978 8.289532 7.857187 8.646296 35 H 6.255641 4.672235 7.193768 5.862226 7.030200 36 H 7.707497 6.353006 8.765104 7.595702 8.721373 37 H 6.543656 5.521560 7.636178 6.776871 7.742760 38 H 6.934299 5.324278 7.795759 6.398819 7.566927 39 H 8.813386 7.053199 9.703507 8.129926 9.404199 40 H 11.148418 10.260459 12.388331 11.592343 12.597533 41 H 11.224655 9.516823 12.162126 10.598289 11.882079 42 H 9.148715 8.572645 10.272827 9.761561 10.557587 43 H 2.917513 4.325346 4.254545 5.325606 5.300990 44 H 9.580856 8.213131 10.299410 9.034741 10.052594 45 H 1.084887 3.405166 2.129816 3.874984 3.388662 46 H 3.393644 1.084036 3.872964 2.146762 3.397680 47 H 2.146503 3.873731 1.084742 3.410508 2.159912 48 H 3.875069 2.148153 3.410726 1.084886 2.158745 31 32 33 34 35 31 C 0.000000 32 H 9.794792 0.000000 33 H 8.375297 3.252327 0.000000 34 H 10.008924 2.606784 1.778919 0.000000 35 H 8.271369 3.059401 4.265428 4.749201 0.000000 36 H 10.000310 2.497139 4.716212 4.527342 1.776034 37 H 9.050841 2.473650 4.854686 4.877657 1.774195 38 H 8.736138 4.034401 2.600826 3.460790 3.492669 39 H 10.554409 4.318799 4.530106 4.580976 3.547369 40 H 13.956187 4.494097 6.149524 4.650564 6.440050 41 H 13.028361 5.805866 6.602116 6.115958 5.558448 42 H 11.831146 4.915541 3.580617 2.547043 6.846738 43 H 6.635336 5.142751 4.670063 5.398957 5.925625 44 H 11.034186 6.969166 4.766402 5.190011 7.122110 45 H 4.580840 6.845007 5.867353 7.050868 6.736081 46 H 4.596618 5.573709 4.573615 6.078941 3.786980 47 H 2.676228 8.956452 7.682036 9.109994 8.222233 48 H 2.676204 8.048910 6.766012 8.402534 6.063580 36 37 38 39 40 36 H 0.000000 37 H 1.772180 0.000000 38 H 3.989146 4.822089 0.000000 39 H 3.170332 4.711971 2.412331 0.000000 40 H 4.933388 6.133554 6.056508 4.951072 0.000000 41 H 4.521807 6.288968 4.768782 2.498730 4.300568 42 H 6.420819 7.187396 4.508396 5.357759 4.701234 43 H 6.814644 5.590879 6.670449 8.348787 9.354124 44 H 7.265383 8.338685 3.662647 4.660906 7.154192 45 H 8.032067 6.783020 7.434385 9.308645 11.177516 46 H 5.503734 4.876093 4.459247 6.051394 9.515274 47 H 9.759001 8.565075 8.809387 10.754170 13.284396 48 H 7.829390 7.168871 6.513423 8.115866 11.941895 41 42 43 44 45 41 H 0.000000 42 H 6.242674 0.000000 43 H 10.486520 7.612495 0.000000 44 H 5.806780 4.167835 9.295215 0.000000 45 H 11.655974 9.147373 2.250161 10.009989 0.000000 46 H 8.508093 8.066198 4.798821 7.521719 4.298495 47 H 13.207967 11.056487 4.700971 11.194800 2.451423 48 H 10.550112 10.201255 6.348343 9.051881 4.959841 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.478996 4.306710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740549 0.0623444 0.0595023 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3971113151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000010 -0.000227 0.000019 Rot= 1.000000 -0.000108 -0.000017 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1348 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 722. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941575 A.U. after 8 cycles NFock= 8 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 0.000034238 -0.000004886 0.000055998 2 9 0.000008756 -0.000006842 0.000000675 3 9 0.000010709 0.000002406 -0.000002006 4 8 -0.000011182 -0.000007156 0.000017143 5 7 0.000011039 -0.000014121 -0.000053415 6 7 -0.000015292 -0.000004369 -0.000032377 7 7 -0.000014306 -0.000008144 0.000041673 8 7 -0.000068351 0.000025170 0.000012363 9 7 0.000031945 0.000012487 -0.000013259 10 6 -0.000006211 0.000025126 -0.000035158 11 6 0.000002873 -0.000017314 -0.000003114 12 6 -0.000006152 -0.000015710 0.000026825 13 6 0.000017962 -0.000010077 0.000076623 14 6 0.000000202 0.000030803 0.000017010 15 6 -0.000012283 0.000008949 -0.000052181 16 6 0.000019496 0.000016559 -0.000048643 17 6 -0.000012643 -0.000004775 -0.000016773 18 6 0.000032803 0.000002540 0.000009100 19 6 -0.000007811 -0.000004787 -0.000004417 20 6 0.000033912 0.000015193 -0.000011386 21 6 0.000029095 0.000028378 0.000010433 22 6 -0.000027592 -0.000005250 -0.000021133 23 6 -0.000032559 -0.000010984 0.000026096 24 6 -0.000022975 0.000002204 -0.000012160 25 6 0.000039044 -0.000017462 0.000004733 26 6 -0.000017027 -0.000014195 0.000016952 27 6 0.000000098 -0.000011065 0.000039145 28 6 0.000045555 0.000014776 -0.000020259 29 6 0.000000916 0.000011461 -0.000034692 30 6 -0.000004755 -0.000004799 0.000022449 31 6 -0.000038101 -0.000011695 0.000015698 32 1 -0.000017368 0.000000286 -0.000009634 33 1 -0.000000625 -0.000004006 0.000003903 34 1 0.000007426 0.000002097 -0.000000001 35 1 0.000002541 -0.000003256 -0.000010225 36 1 0.000001063 -0.000000525 -0.000002073 37 1 0.000005445 0.000000992 -0.000003328 38 1 -0.000001992 -0.000012859 0.000001219 39 1 -0.000008805 0.000003228 -0.000006109 40 1 -0.000000225 0.000000591 -0.000003419 41 1 0.000001261 0.000003269 0.000001434 42 1 0.000007473 -0.000013634 -0.000004591 43 1 -0.000002051 0.000000746 0.000002139 44 1 -0.000003004 0.000000239 0.000010389 45 1 -0.000008498 -0.000002879 -0.000011837 46 1 0.000000192 0.000003501 -0.000004472 47 1 -0.000006292 -0.000001045 -0.000006646 48 1 0.000002055 0.000000833 0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076623 RMS 0.000019792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048752 RMS 0.000010666 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.01D-07 DEPred=-9.80D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.91D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00022 0.00219 0.00278 0.00362 0.00476 Eigenvalues --- 0.00764 0.00982 0.01284 0.01483 0.01506 Eigenvalues --- 0.01764 0.01788 0.01801 0.02009 0.02050 Eigenvalues --- 0.02063 0.02125 0.02132 0.02155 0.02170 Eigenvalues --- 0.02172 0.02179 0.02191 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02421 0.02483 0.02510 0.02896 0.03756 Eigenvalues --- 0.03847 0.04830 0.04938 0.05070 0.05390 Eigenvalues --- 0.05610 0.05630 0.05684 0.05836 0.06052 Eigenvalues --- 0.06696 0.07994 0.08784 0.09389 0.12677 Eigenvalues --- 0.14826 0.15737 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16020 0.16020 Eigenvalues --- 0.16049 0.16143 0.16156 0.16547 0.17073 Eigenvalues --- 0.17689 0.18883 0.19463 0.21991 0.22283 Eigenvalues --- 0.22629 0.23144 0.23357 0.23847 0.24013 Eigenvalues --- 0.24230 0.24464 0.24822 0.24974 0.25003 Eigenvalues --- 0.25104 0.25499 0.25762 0.26163 0.26243 Eigenvalues --- 0.26773 0.27758 0.28601 0.29354 0.31488 Eigenvalues --- 0.31807 0.32712 0.33827 0.34279 0.34441 Eigenvalues --- 0.34469 0.34512 0.34677 0.34830 0.35155 Eigenvalues --- 0.35399 0.35403 0.35468 0.35487 0.35518 Eigenvalues --- 0.35597 0.35656 0.35871 0.35992 0.36590 Eigenvalues --- 0.37274 0.40514 0.41322 0.41652 0.42416 Eigenvalues --- 0.42833 0.43231 0.44686 0.45551 0.46251 Eigenvalues --- 0.46686 0.46813 0.47418 0.47520 0.47551 Eigenvalues --- 0.48139 0.48183 0.49147 0.51629 0.52576 Eigenvalues --- 0.53036 0.55172 0.56583 0.60895 0.62563 Eigenvalues --- 0.65588 0.66547 1.27468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.92518831D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90996 1.17244 -2.00000 0.91759 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00419389 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30666 0.00005 0.00003 0.00011 0.00014 3.30680 R2 3.23532 -0.00003 0.00003 -0.00004 -0.00001 3.23531 R3 2.55511 0.00000 0.00001 0.00002 0.00003 2.55513 R4 2.53424 -0.00001 -0.00003 -0.00002 -0.00005 2.53419 R5 2.65699 -0.00003 0.00000 -0.00005 -0.00005 2.65694 R6 1.84697 -0.00001 0.00000 -0.00003 -0.00002 1.84695 R7 2.55396 -0.00004 -0.00002 -0.00003 -0.00005 2.55390 R8 2.73978 0.00001 0.00000 -0.00003 -0.00003 2.73975 R9 2.53604 0.00001 0.00002 0.00002 0.00004 2.53608 R10 2.45482 0.00001 0.00002 -0.00001 0.00000 2.45482 R11 2.60322 0.00002 -0.00003 0.00003 0.00001 2.60322 R12 2.50144 -0.00000 0.00000 -0.00000 -0.00000 2.50144 R13 2.50286 0.00001 -0.00001 0.00001 -0.00001 2.50285 R14 2.55774 0.00002 0.00000 0.00004 0.00004 2.55778 R15 2.19848 0.00004 0.00000 0.00001 0.00002 2.19850 R16 2.95189 -0.00002 0.00002 0.00003 0.00005 2.95194 R17 2.92388 0.00001 0.00003 -0.00001 0.00003 2.92390 R18 2.90105 -0.00003 -0.00002 -0.00003 -0.00005 2.90100 R19 2.89359 -0.00002 -0.00001 -0.00003 -0.00004 2.89355 R20 2.84581 -0.00001 -0.00001 -0.00002 -0.00003 2.84579 R21 2.06764 0.00000 0.00000 -0.00001 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05948 -0.00001 -0.00001 -0.00001 -0.00002 2.05946 R24 2.63814 -0.00004 -0.00001 -0.00004 -0.00005 2.63809 R25 2.64002 0.00002 0.00000 0.00004 0.00004 2.64006 R26 2.06163 0.00001 -0.00000 0.00001 0.00001 2.06163 R27 2.06543 -0.00000 -0.00001 -0.00000 -0.00001 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61787 0.00001 -0.00002 0.00001 -0.00001 2.61786 R30 2.63018 -0.00002 -0.00000 -0.00003 -0.00003 2.63015 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59612 -0.00001 -0.00002 -0.00000 -0.00002 2.59610 R33 2.77850 -0.00002 -0.00002 -0.00001 -0.00003 2.77847 R34 2.62133 -0.00001 0.00002 -0.00001 0.00001 2.62134 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61962 0.00002 0.00000 0.00003 0.00004 2.61966 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04308 -0.00001 -0.00000 -0.00001 -0.00001 2.04307 R39 2.04202 0.00000 0.00002 -0.00000 0.00002 2.04204 R40 2.65274 0.00000 -0.00003 0.00002 -0.00001 2.65273 R41 2.65175 -0.00002 -0.00001 -0.00000 -0.00001 2.65174 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00001 2.04372 R43 2.61713 0.00003 0.00001 0.00002 0.00003 2.61716 R44 2.05014 -0.00001 -0.00000 -0.00002 -0.00002 2.05012 R45 2.61888 0.00001 -0.00000 0.00000 0.00000 2.61888 R46 2.04853 0.00000 0.00001 0.00000 0.00001 2.04854 R47 2.65184 -0.00002 0.00000 -0.00001 -0.00001 2.65183 R48 2.04987 -0.00001 0.00000 -0.00001 -0.00001 2.04986 R49 2.64951 0.00001 0.00002 0.00001 0.00002 2.64953 R50 2.05014 -0.00001 0.00000 -0.00001 -0.00001 2.05013 R51 2.69963 -0.00001 -0.00000 -0.00001 -0.00002 2.69961 A1 1.56325 -0.00001 -0.00000 -0.00003 -0.00003 1.56321 A2 1.86960 -0.00000 -0.00006 0.00003 -0.00003 1.86958 A3 2.09785 0.00002 0.00005 -0.00001 0.00005 2.09789 A4 1.91029 -0.00001 -0.00001 -0.00000 -0.00001 1.91028 A5 2.27467 -0.00001 -0.00004 0.00001 -0.00003 2.27463 A6 1.95687 -0.00002 -0.00004 0.00000 -0.00003 1.95684 A7 1.79360 0.00001 -0.00000 -0.00000 -0.00000 1.79359 A8 1.79192 -0.00004 -0.00002 -0.00005 -0.00007 1.79185 A9 1.87356 0.00000 -0.00003 0.00001 -0.00002 1.87353 A10 1.90485 0.00001 0.00000 0.00000 0.00000 1.90485 A11 1.93146 -0.00000 0.00005 -0.00002 0.00003 1.93150 A12 1.91905 -0.00001 -0.00003 -0.00000 -0.00003 1.91902 A13 1.90853 -0.00001 -0.00006 0.00001 -0.00005 1.90848 A14 1.92571 0.00001 0.00005 0.00001 0.00006 1.92578 A15 1.94256 0.00002 0.00001 0.00001 0.00002 1.94258 A16 1.97272 -0.00001 -0.00007 -0.00003 -0.00010 1.97262 A17 1.85452 -0.00001 -0.00003 -0.00002 -0.00006 1.85447 A18 1.92019 -0.00001 -0.00002 -0.00005 -0.00007 1.92012 A19 1.89871 -0.00000 0.00005 0.00002 0.00007 1.89878 A20 1.87129 0.00001 0.00007 0.00008 0.00015 1.87144 A21 1.94726 0.00001 0.00004 -0.00008 -0.00004 1.94722 A22 1.89195 -0.00000 0.00003 -0.00001 0.00002 1.89197 A23 1.87696 -0.00000 -0.00004 0.00005 0.00001 1.87697 A24 1.89610 -0.00000 -0.00004 0.00000 -0.00004 1.89607 A25 1.94519 0.00000 0.00002 0.00005 0.00006 1.94525 A26 1.90536 -0.00000 -0.00001 -0.00000 -0.00001 1.90534 A27 2.14806 0.00001 -0.00001 0.00006 0.00005 2.14811 A28 2.10606 -0.00000 0.00002 -0.00004 -0.00002 2.10604 A29 2.02906 -0.00001 -0.00000 -0.00003 -0.00003 2.02903 A30 1.92632 0.00001 -0.00001 0.00004 0.00003 1.92635 A31 1.93084 0.00000 0.00001 0.00001 0.00002 1.93086 A32 1.91972 -0.00000 -0.00002 -0.00002 -0.00004 1.91968 A33 1.89933 -0.00000 0.00002 0.00000 0.00002 1.89935 A34 1.89628 -0.00001 -0.00000 -0.00003 -0.00003 1.89625 A35 1.89056 0.00000 0.00000 -0.00001 -0.00000 1.89056 A36 1.98167 0.00000 0.00001 -0.00001 0.00000 1.98168 A37 2.10784 0.00000 0.00010 0.00002 0.00012 2.10796 A38 2.19330 -0.00001 -0.00011 -0.00001 -0.00013 2.19317 A39 2.08312 -0.00002 -0.00002 -0.00001 -0.00003 2.08308 A40 2.04182 0.00000 0.00002 -0.00002 -0.00001 2.04181 A41 2.15825 0.00002 0.00001 0.00004 0.00004 2.15829 A42 2.13458 0.00000 0.00000 0.00001 0.00001 2.13459 A43 2.05652 0.00001 0.00001 0.00002 0.00003 2.05655 A44 2.09205 -0.00001 -0.00001 -0.00003 -0.00003 2.09202 A45 1.99994 0.00000 0.00006 -0.00002 0.00004 1.99999 A46 2.07759 0.00002 0.00005 -0.00003 0.00003 2.07761 A47 2.20565 -0.00002 -0.00012 0.00005 -0.00007 2.20558 A48 2.04873 -0.00000 0.00001 -0.00000 0.00000 2.04874 A49 2.11039 0.00000 0.00003 0.00000 0.00003 2.11042 A50 2.12406 -0.00000 -0.00004 0.00000 -0.00004 2.12403 A51 2.06644 0.00000 0.00001 0.00001 0.00002 2.06646 A52 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A53 2.09562 -0.00000 -0.00001 -0.00001 -0.00002 2.09560 A54 1.92703 0.00002 0.00002 0.00003 0.00004 1.92707 A55 2.14422 -0.00003 -0.00002 -0.00006 -0.00009 2.14414 A56 2.21191 0.00000 0.00001 0.00003 0.00004 2.21195 A57 1.92301 0.00002 -0.00003 0.00005 0.00002 1.92303 A58 2.10541 -0.00001 0.00013 -0.00007 0.00007 2.10547 A59 2.25476 -0.00001 -0.00010 0.00002 -0.00008 2.25468 A60 2.06895 0.00001 0.00000 0.00003 0.00003 2.06897 A61 2.08494 -0.00000 0.00001 -0.00000 0.00001 2.08495 A62 2.12930 -0.00001 -0.00001 -0.00002 -0.00004 2.12926 A63 2.12553 -0.00001 -0.00011 0.00005 -0.00007 2.12546 A64 2.08601 0.00001 0.00004 -0.00003 0.00001 2.08602 A65 2.07165 0.00000 0.00007 -0.00001 0.00006 2.07171 A66 2.00191 0.00002 0.00002 0.00003 0.00004 2.00195 A67 2.12292 -0.00001 -0.00002 -0.00000 -0.00002 2.12291 A68 2.15834 -0.00001 0.00000 -0.00003 -0.00002 2.15832 A69 2.11001 0.00000 -0.00002 0.00000 -0.00002 2.10999 A70 2.10221 -0.00001 -0.00015 0.00003 -0.00012 2.10208 A71 2.07097 0.00001 0.00017 -0.00003 0.00014 2.07111 A72 2.11084 0.00001 -0.00005 0.00003 -0.00003 2.11081 A73 2.07389 0.00000 0.00002 -0.00001 0.00001 2.07390 A74 2.09846 -0.00001 0.00003 -0.00002 0.00002 2.09847 A75 2.09144 -0.00001 -0.00004 -0.00001 -0.00005 2.09139 A76 2.09844 0.00001 0.00005 -0.00000 0.00005 2.09848 A77 2.09330 0.00000 -0.00001 0.00001 0.00001 2.09331 A78 2.09058 -0.00001 -0.00001 -0.00003 -0.00004 2.09055 A79 2.09959 0.00001 0.00003 0.00002 0.00005 2.09964 A80 2.09301 0.00000 -0.00002 0.00001 -0.00001 2.09300 A81 2.09185 0.00001 0.00005 0.00002 0.00007 2.09192 A82 2.09504 -0.00001 -0.00003 -0.00002 -0.00005 2.09500 A83 2.09629 -0.00000 -0.00002 -0.00001 -0.00003 2.09626 A84 3.14156 -0.00000 0.00004 -0.00003 0.00001 3.14157 A85 3.14152 -0.00000 0.00001 -0.00004 -0.00003 3.14148 D1 0.00698 0.00000 -0.00003 0.00002 -0.00001 0.00697 D2 3.12060 0.00000 -0.00011 0.00007 -0.00004 3.12056 D3 -0.00359 -0.00000 -0.00013 -0.00001 -0.00014 -0.00373 D4 3.14031 -0.00000 -0.00087 -0.00001 -0.00088 3.13943 D5 -2.80418 -0.00000 -0.00062 0.00033 -0.00028 -2.80447 D6 -0.72491 -0.00001 -0.00066 0.00033 -0.00033 -0.72524 D7 1.39747 0.00000 -0.00056 0.00033 -0.00023 1.39724 D8 3.11368 0.00000 0.00008 -0.00010 -0.00001 3.11367 D9 -0.00113 -0.00000 -0.00008 0.00004 -0.00004 -0.00117 D10 -0.98126 -0.00000 0.00017 -0.00027 -0.00009 -0.98135 D11 1.10587 -0.00000 0.00017 -0.00032 -0.00015 1.10572 D12 -3.11940 -0.00001 0.00015 -0.00030 -0.00015 -3.11955 D13 2.12721 0.00000 0.00038 -0.00044 -0.00006 2.12715 D14 -2.06884 0.00000 0.00038 -0.00049 -0.00011 -2.06895 D15 -0.01092 -0.00000 0.00036 -0.00048 -0.00011 -0.01104 D16 -0.00398 0.00001 0.00017 -0.00005 0.00012 -0.00387 D17 -3.13840 -0.00000 0.00002 -0.00005 -0.00003 -3.13843 D18 -3.11522 0.00001 -0.00002 0.00010 0.00009 -3.11513 D19 0.03356 -0.00001 -0.00017 0.00011 -0.00006 0.03349 D20 -0.00829 0.00000 0.00018 -0.00002 0.00016 -0.00813 D21 -3.12029 -0.00000 0.00026 -0.00008 0.00019 -3.12011 D22 0.00552 -0.00000 -0.00028 0.00001 -0.00027 0.00525 D23 -3.13667 -0.00000 0.00015 0.00001 0.00016 -3.13651 D24 0.00597 -0.00001 -0.00003 -0.00002 -0.00005 0.00592 D25 -3.14036 0.00000 0.00006 -0.00003 0.00003 -3.14033 D26 0.00708 -0.00001 -0.00018 0.00004 -0.00014 0.00694 D27 3.14114 -0.00000 -0.00002 0.00004 0.00002 3.14116 D28 -0.00828 0.00001 0.00013 -0.00001 0.00012 -0.00816 D29 3.13815 0.00000 0.00003 0.00000 0.00004 3.13819 D30 -0.92335 0.00001 -0.00008 -0.00027 -0.00035 -0.92370 D31 1.24785 -0.00000 -0.00015 -0.00036 -0.00051 1.24735 D32 -2.98771 0.00000 -0.00013 -0.00029 -0.00041 -2.98812 D33 -2.99348 0.00000 -0.00005 -0.00027 -0.00033 -2.99380 D34 -0.82227 -0.00001 -0.00012 -0.00036 -0.00048 -0.82275 D35 1.22535 -0.00000 -0.00010 -0.00029 -0.00039 1.22496 D36 1.17283 0.00000 -0.00007 -0.00029 -0.00036 1.17248 D37 -2.93915 -0.00001 -0.00013 -0.00038 -0.00051 -2.93966 D38 -0.89153 -0.00000 -0.00011 -0.00030 -0.00042 -0.89194 D39 1.15741 0.00000 0.00012 -0.00000 0.00011 1.15753 D40 -0.92726 0.00000 0.00008 0.00006 0.00014 -0.92712 D41 -3.02727 0.00000 0.00011 0.00003 0.00014 -3.02713 D42 -3.07500 0.00000 0.00007 0.00000 0.00007 -3.07493 D43 1.12351 0.00000 0.00003 0.00007 0.00010 1.12360 D44 -0.97649 0.00000 0.00006 0.00004 0.00009 -0.97640 D45 -0.96845 -0.00001 0.00002 0.00001 0.00003 -0.96842 D46 -3.05313 -0.00001 -0.00002 0.00008 0.00006 -3.05307 D47 1.13006 -0.00000 0.00001 0.00005 0.00005 1.13011 D48 -3.09898 -0.00001 -0.00010 0.00002 -0.00008 -3.09906 D49 0.04739 -0.00001 0.00003 0.00006 0.00009 0.04748 D50 1.12390 -0.00001 -0.00006 0.00002 -0.00004 1.12386 D51 -2.01292 -0.00000 0.00007 0.00006 0.00013 -2.01278 D52 -0.98893 0.00001 -0.00003 0.00001 -0.00001 -0.98895 D53 2.15743 0.00001 0.00011 0.00006 0.00016 2.15759 D54 1.12851 -0.00000 -0.00006 -0.00018 -0.00024 1.12827 D55 -0.97462 -0.00000 -0.00008 -0.00021 -0.00029 -0.97492 D56 -3.06253 -0.00000 -0.00008 -0.00020 -0.00028 -3.06282 D57 -1.07203 0.00001 0.00004 -0.00011 -0.00007 -1.07210 D58 3.10803 0.00000 0.00002 -0.00014 -0.00012 3.10791 D59 1.02012 0.00000 0.00002 -0.00013 -0.00011 1.02001 D60 -3.11711 -0.00000 -0.00006 -0.00019 -0.00025 -3.11736 D61 1.06295 -0.00001 -0.00008 -0.00023 -0.00031 1.06264 D62 -1.02496 -0.00001 -0.00008 -0.00021 -0.00030 -1.02526 D63 1.93154 -0.00001 -0.00082 -0.00036 -0.00118 1.93036 D64 -1.24162 -0.00001 -0.00092 -0.00030 -0.00121 -1.24283 D65 -2.16828 -0.00001 -0.00087 -0.00041 -0.00128 -2.16956 D66 0.94175 -0.00001 -0.00097 -0.00035 -0.00132 0.94043 D67 -0.10620 -0.00001 -0.00078 -0.00036 -0.00115 -0.10735 D68 3.00382 -0.00000 -0.00088 -0.00030 -0.00118 3.00264 D69 -0.00129 -0.00000 0.00007 0.00002 0.00009 -0.00120 D70 3.14127 0.00000 0.00010 0.00005 0.00015 3.14142 D71 3.13573 -0.00001 -0.00006 -0.00002 -0.00008 3.13565 D72 -0.00490 -0.00000 -0.00003 0.00001 -0.00002 -0.00492 D73 3.14131 -0.00000 -0.00009 -0.00003 -0.00013 3.14118 D74 0.00803 -0.00000 -0.00009 -0.00005 -0.00014 0.00790 D75 0.00418 0.00000 0.00003 0.00001 0.00004 0.00421 D76 -3.12910 0.00000 0.00003 -0.00000 0.00003 -3.12907 D77 -3.13855 0.00000 0.00004 0.00002 0.00006 -3.13849 D78 0.00306 0.00000 0.00003 0.00003 0.00006 0.00311 D79 0.00210 -0.00000 0.00001 -0.00002 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00078 -0.00000 -0.00001 -0.00002 -0.00004 -0.00082 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13233 -0.00000 -0.00002 -0.00001 -0.00003 3.13231 D84 -0.00789 0.00000 -0.00001 0.00002 0.00001 -0.00788 D85 -0.00017 0.00000 0.00025 0.00000 0.00026 0.00009 D86 3.13887 0.00000 0.00108 -0.00000 0.00108 3.13995 D87 -3.14111 0.00000 -0.00021 0.00001 -0.00021 -3.14132 D88 -0.00208 0.00000 0.00062 0.00000 0.00062 -0.00146 D89 -3.11783 0.00000 0.00808 -0.00024 0.00785 -3.10999 D90 0.02428 0.00000 0.00802 -0.00027 0.00776 0.03204 D91 0.02308 0.00000 0.00857 -0.00024 0.00833 0.03141 D92 -3.11799 0.00000 0.00851 -0.00027 0.00824 -3.10975 D93 -3.14141 -0.00000 -0.00001 -0.00002 -0.00003 -3.14144 D94 0.00166 0.00000 0.00000 0.00000 0.00001 0.00167 D95 0.00017 -0.00000 0.00000 -0.00003 -0.00003 0.00014 D96 -3.13994 0.00000 0.00002 -0.00001 0.00001 -3.13993 D97 3.14079 0.00000 0.00001 0.00004 0.00005 3.14084 D98 -0.00229 0.00000 -0.00000 0.00002 0.00001 -0.00228 D99 -0.00215 0.00000 -0.00000 0.00001 0.00001 -0.00214 D100 3.13795 -0.00000 -0.00001 -0.00001 -0.00002 3.13793 D101 -3.14068 -0.00000 0.00043 -0.00005 0.00038 -3.14029 D102 0.00254 -0.00000 0.00106 -0.00007 0.00099 0.00354 D103 0.00040 0.00000 0.00050 -0.00002 0.00047 0.00087 D104 -3.13956 0.00000 0.00112 -0.00004 0.00108 -3.13848 D105 3.14092 0.00000 -0.00035 0.00006 -0.00029 3.14062 D106 0.00040 0.00000 -0.00025 0.00003 -0.00021 0.00019 D107 -0.00017 -0.00000 -0.00041 0.00003 -0.00038 -0.00055 D108 -3.14069 -0.00000 -0.00031 0.00001 -0.00030 -3.14099 D109 -0.00034 -0.00000 -0.00024 -0.00001 -0.00025 -0.00059 D110 -3.14117 0.00000 0.00007 0.00000 0.00007 -3.14110 D111 3.13965 -0.00000 -0.00086 0.00001 -0.00085 3.13880 D112 -0.00118 -0.00000 -0.00055 0.00002 -0.00053 -0.00171 D113 -0.00011 0.00000 0.00008 -0.00001 0.00007 -0.00004 D114 -3.14127 -0.00000 0.00017 -0.00002 0.00015 -3.14112 D115 3.14039 0.00000 -0.00003 0.00002 -0.00001 3.14038 D116 -0.00076 -0.00000 0.00006 0.00000 0.00007 -0.00070 D117 0.00006 0.00000 -0.00010 0.00003 -0.00008 -0.00002 D118 -3.14151 0.00000 0.00006 0.00003 0.00009 -3.14142 D119 3.14089 -0.00000 -0.00041 0.00002 -0.00039 3.14050 D120 -0.00068 0.00000 -0.00025 0.00003 -0.00022 -0.00090 D121 0.00017 -0.00000 0.00018 -0.00002 0.00017 0.00034 D122 -3.14145 -0.00000 0.00002 -0.00003 -0.00000 -3.14145 D123 3.14133 0.00000 0.00009 -0.00001 0.00008 3.14141 D124 -0.00029 -0.00000 -0.00007 -0.00002 -0.00009 -0.00037 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.027690 0.000006 NO RMS Displacement 0.004194 0.000004 NO Predicted change in Energy=-8.124287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751673 -1.717792 2.563296 2 9 0 -3.569013 -1.139461 1.733591 3 9 0 -7.011106 -1.111262 -1.435488 4 8 0 -0.873231 0.286795 -1.260031 5 7 0 -2.128204 2.041058 0.727197 6 7 0 1.549637 -1.018307 0.231039 7 7 0 -1.820721 2.741603 -0.386875 8 7 0 -3.481201 3.762748 0.745294 9 7 0 8.657867 0.937862 -1.668917 10 6 0 -1.560896 -0.211163 -0.139333 11 6 0 -0.887204 -1.563523 0.257427 12 6 0 -1.436482 0.801846 1.023574 13 6 0 -3.038158 -0.458342 -0.475895 14 6 0 -0.806348 -2.516572 -0.938289 15 6 0 0.478037 -1.384784 0.867326 16 6 0 -3.969001 -0.905950 0.463275 17 6 0 -3.519543 -0.244915 -1.769919 18 6 0 2.651792 -0.970115 1.056038 19 6 0 -5.304437 -1.132721 0.172962 20 6 0 -4.851477 -0.458531 -2.112667 21 6 0 -3.119157 2.661576 1.386009 22 6 0 2.404372 -1.319035 2.361546 23 6 0 -5.722913 -0.899397 -1.128818 24 6 0 3.948111 -0.565723 0.492292 25 6 0 -2.662422 3.761788 -0.332485 26 6 0 5.115253 -0.532794 1.271558 27 6 0 4.030300 -0.200686 -0.860140 28 6 0 6.326621 -0.147399 0.721904 29 6 0 5.236728 0.186376 -1.421652 30 6 0 6.394857 0.215567 -0.631912 31 6 0 7.642126 0.613611 -1.203489 32 1 0 -1.527825 -2.011836 1.022783 33 1 0 -0.378231 1.026211 1.179630 34 1 0 -1.857598 0.403157 1.946295 35 1 0 -0.152552 -2.104892 -1.708541 36 1 0 -1.797896 -2.680356 -1.367938 37 1 0 -0.406038 -3.482588 -0.619775 38 1 0 -1.071207 1.242144 -1.317950 39 1 0 -2.815698 0.091525 -2.522700 40 1 0 -5.989425 -1.478729 0.937764 41 1 0 -5.211554 -0.289382 -3.121197 42 1 0 -3.532566 2.286645 2.311966 43 1 0 3.087713 -1.364171 3.197434 44 1 0 -2.676424 4.526960 -1.096645 45 1 0 5.084584 -0.812074 2.319420 46 1 0 3.130123 -0.224838 -1.463664 47 1 0 7.222026 -0.126261 1.333834 48 1 0 5.288307 0.466943 -2.468355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437477 0.000000 3 F 8.753221 4.678874 0.000000 4 O 4.612647 4.273548 6.297528 0.000000 5 N 5.078770 3.633794 6.201375 2.932826 0.000000 6 N 2.562314 5.336002 8.721943 3.129996 4.809616 7 N 5.933542 4.755582 6.548607 2.772403 1.351468 8 N 7.159516 5.001608 6.400938 4.785925 2.189782 9 N 9.352648 12.860362 15.804117 9.562055 11.103951 10 C 3.862915 2.898640 5.674062 1.405991 2.478954 11 C 2.833152 3.090467 6.369668 2.393021 3.841063 12 C 3.675234 2.969929 6.386188 2.407775 1.449815 13 C 5.018537 2.372247 4.139015 2.420125 2.919322 14 C 3.914917 4.082609 6.381311 2.822562 5.029228 15 C 1.749881 4.145987 7.839964 3.024194 4.306800 16 C 5.230099 1.352117 3.591916 3.738477 3.484687 17 C 6.260144 3.616247 3.612951 2.746939 3.660203 18 C 2.537972 6.259885 9.979941 4.401112 5.658945 19 C 6.537008 2.333946 2.345270 4.868683 4.524212 20 C 7.405785 4.111214 2.355553 4.136295 4.661436 21 C 5.962230 3.843314 6.110844 4.205389 1.342038 22 C 1.712053 6.008985 10.154401 5.141711 5.874144 23 C 7.498115 3.590306 1.341035 4.994365 5.001299 24 C 3.979138 7.640494 11.140843 5.200266 6.616048 25 C 7.075831 5.395629 6.623767 4.017103 2.090269 26 C 4.702514 8.717682 12.438300 6.553061 7.706407 27 C 4.977039 8.084448 11.093819 4.943902 6.743310 28 C 6.077574 9.996562 13.545417 7.480271 8.733467 29 C 6.294552 9.447458 12.316391 6.112921 7.893011 30 C 6.767035 10.330073 13.495409 7.295527 8.821688 31 C 8.191609 11.721320 14.756227 8.521814 10.061040 32 H 2.766903 2.330822 6.076224 3.305063 4.107770 33 H 3.274258 3.895907 7.443296 2.596864 2.072924 34 H 3.418685 2.313839 6.347327 3.356045 2.059647 35 H 4.383613 4.944950 6.935533 2.537855 5.198550 36 H 4.783454 3.889819 5.444647 3.109764 5.175948 37 H 3.819259 4.586174 7.065091 3.851811 5.940611 38 H 5.210391 4.606840 6.390206 0.977364 2.436828 39 H 6.470480 4.494309 4.497797 2.325004 3.851643 40 H 6.938437 2.570377 2.609825 5.841474 5.228983 41 H 8.361453 5.195146 2.599133 4.755730 5.454185 42 H 5.869700 3.474773 6.139172 4.881662 2.131675 43 H 2.446276 6.819482 11.113689 6.187387 6.701004 44 H 8.008991 6.396505 7.119960 4.610552 3.131557 45 H 4.433274 8.679580 12.668645 7.036728 7.918324 46 H 4.909414 7.479130 10.179935 4.041049 6.130592 47 H 6.775693 10.845870 14.533458 8.510695 9.617280 48 H 7.118401 9.934234 12.443196 6.281485 8.227639 6 7 8 9 10 6 N 0.000000 7 N 5.087048 0.000000 8 N 6.959330 2.254271 0.000000 9 N 7.613366 10.709711 12.695092 0.000000 10 C 3.234823 2.974494 4.501345 10.396298 0.000000 11 C 2.497229 4.452043 5.944408 10.053661 1.562100 12 C 3.585803 2.428922 3.609052 10.448153 1.547262 13 C 4.675594 3.424869 4.416468 11.839327 1.535146 14 C 3.027010 5.383439 7.029875 10.101400 2.553935 15 C 1.299036 4.887165 6.495194 8.873377 2.558906 16 C 5.524665 4.317697 4.702576 12.937684 2.577757 17 C 5.504413 3.703796 4.731715 12.235133 2.548774 18 C 1.377567 5.988507 7.753074 6.865762 4.444284 19 C 6.855275 5.240236 5.255222 14.234667 3.867931 20 C 6.839632 4.733360 5.278711 13.588568 3.844887 21 C 6.055835 2.198968 1.324451 12.288290 3.606588 22 C 2.315182 6.472558 7.942088 7.774600 4.817170 23 C 7.399550 5.388363 5.502105 14.507724 4.333027 24 C 2.454742 6.707516 8.601997 5.395683 5.556422 25 C 6.395960 1.323705 1.353517 11.743489 4.127348 26 C 3.745933 7.847280 9.624326 4.833150 6.831181 27 C 2.830700 6.566239 8.643430 4.833713 5.637477 28 C 4.880471 8.715211 10.558559 3.511200 7.934653 29 C 4.216311 7.576776 9.668939 3.511419 6.928930 30 C 5.073784 8.598641 10.583748 2.591968 7.982403 31 C 6.468342 9.733483 11.723619 1.163396 9.300984 32 H 3.329375 4.966700 6.102335 10.940489 2.143369 33 H 2.965899 2.734463 4.160013 9.474866 2.160892 34 H 4.070862 3.303539 3.919864 11.132415 2.194371 35 H 2.800015 5.293213 7.178468 9.321127 2.834088 36 H 4.065109 5.510049 6.986619 11.068200 2.768131 37 H 3.259023 6.387185 7.988425 10.138808 3.502391 38 H 3.791811 1.917564 4.051974 9.740156 1.934175 39 H 5.279295 3.546074 4.959895 11.536374 2.710458 40 H 7.586100 6.078155 5.813889 15.072420 4.730616 41 H 7.581724 5.306707 5.862050 13.999146 4.714333 42 H 6.409505 3.228179 2.153132 12.894700 4.016888 43 H 3.359286 7.334670 8.686134 7.746440 5.837209 44 H 7.097346 2.103211 2.150448 11.902742 4.960913 45 H 4.110926 8.224104 9.837659 5.633601 7.111186 46 H 2.449397 5.871124 8.030563 5.652429 4.874392 47 H 5.847041 9.641408 11.403063 3.494354 8.906018 48 H 4.844621 7.748866 9.904249 3.494967 7.266070 11 12 13 14 15 11 C 0.000000 12 C 2.546302 0.000000 13 C 2.527011 2.530187 0.000000 14 C 1.531201 3.906133 3.071009 0.000000 15 C 1.505925 2.910524 3.876360 2.488139 0.000000 16 C 3.157886 3.105504 1.396016 3.815869 4.490956 17 C 3.574642 3.638469 1.397061 3.635032 4.922907 18 C 3.676195 4.455882 5.914749 4.281075 2.220984 19 C 4.438994 4.407625 2.451902 4.835569 5.829467 20 C 4.749085 4.804867 2.442775 4.688045 6.175923 21 C 4.909865 2.534038 3.634162 6.129002 5.438922 22 C 3.914277 4.586989 6.197821 4.757281 2.438807 23 C 5.074132 5.089254 2.797990 5.179205 6.532379 24 C 4.942776 5.580892 7.053855 5.334534 3.585097 25 C 5.644318 3.478948 4.239250 6.574938 6.147294 26 C 6.174168 6.690889 8.338899 6.624511 4.732130 27 C 5.223804 5.868489 7.083582 5.363077 4.123688 28 C 7.366167 7.826739 9.446189 7.697302 5.979816 29 C 6.586653 7.133700 8.353673 6.637645 5.509365 30 C 7.548808 8.025848 9.458344 7.708165 6.310119 31 C 8.923209 9.349673 10.758576 9.013606 7.720494 32 H 1.094144 2.815164 2.634480 2.149673 2.107331 33 H 2.795752 1.092972 3.466968 4.149719 2.577523 34 H 2.767990 1.089819 2.828941 4.236835 3.133065 35 H 2.167446 4.190710 3.543623 1.090970 2.747961 36 H 2.172208 4.239773 2.696541 1.092974 3.443078 37 H 2.164213 4.703061 4.011835 1.093109 2.719162 38 H 3.222954 2.410398 2.733057 3.787114 3.751845 39 H 3.766613 3.870768 2.131021 3.653767 4.951813 40 H 5.148078 5.092904 3.427769 5.609009 6.468528 41 H 5.633697 5.711486 3.427802 5.397343 7.034179 42 H 5.103221 2.873699 3.943547 6.408378 5.625950 43 H 4.948066 5.466776 7.200012 5.796201 3.498605 44 H 6.490670 4.461979 5.036806 7.289279 6.982587 45 H 6.362291 6.841656 8.597549 6.944138 4.863830 46 H 4.570902 5.300407 6.251232 4.585179 3.716524 47 H 8.305660 8.713633 10.423855 8.679338 6.876255 48 H 7.049087 7.584756 8.611392 6.956097 6.139574 16 17 18 19 20 16 C 0.000000 17 C 2.371947 0.000000 18 C 6.647584 6.826223 0.000000 19 C 1.385314 2.783671 8.006737 0.000000 20 C 2.759424 1.391817 8.160971 2.425655 0.000000 21 C 3.781655 4.309047 6.826559 4.543525 4.997673 22 C 6.662878 7.301747 1.373795 8.015631 8.567752 23 C 2.368757 2.386251 8.655303 1.387152 1.386262 24 C 7.924472 7.809378 1.470301 9.275403 9.177693 25 C 4.912042 4.342182 7.249811 5.584973 5.076623 26 C 9.127772 9.159321 2.511242 10.494606 10.525882 27 C 8.138651 7.604590 2.482749 9.437865 8.973364 28 C 10.326767 10.157049 3.780592 11.685619 11.536094 29 C 9.459998 8.773801 3.762753 10.742391 10.132387 30 C 10.481736 9.990118 4.273822 11.804202 11.363409 31 C 11.828163 11.208960 5.702376 13.136125 12.572439 32 H 2.737767 3.858515 4.307608 3.969614 4.826019 33 H 4.140053 4.492598 3.630651 5.471916 5.749226 34 H 2.893291 4.122172 4.797190 4.169452 5.116736 35 H 4.551870 3.847065 4.098166 5.570196 4.995369 36 H 3.348962 3.009490 5.347925 4.131026 3.849088 37 H 4.528439 4.636731 4.297813 5.490412 5.579926 38 H 4.022968 2.899995 4.938687 5.077699 4.220700 39 H 3.352776 1.084098 6.620264 3.867711 2.148274 40 H 2.152981 3.867060 8.656980 1.083445 3.411870 41 H 3.843506 2.165833 8.930000 3.401666 1.084159 42 H 3.714943 4.803203 7.101416 4.405330 5.371489 43 H 7.581742 8.341653 2.220559 8.923519 9.594170 44 H 5.798329 4.892335 7.952468 6.367914 5.533378 45 H 9.242374 9.543342 2.745831 10.613286 10.885481 46 H 7.387460 6.656745 2.670793 8.639710 8.011351 47 H 11.251882 11.181622 4.655781 12.620334 12.560184 48 H 9.806990 8.864130 4.630086 11.033662 10.188142 21 22 23 24 25 21 C 0.000000 22 C 6.877958 0.000000 23 C 5.077836 8.855026 0.000000 24 C 7.820516 2.538645 9.811628 0.000000 25 C 2.091003 7.664526 5.632707 7.943976 0.000000 26 C 8.833041 3.025743 11.106846 1.403766 9.028212 27 C 8.021999 3.778042 9.781899 1.403239 7.795649 28 C 9.876948 4.409671 12.214006 2.425907 9.858822 29 C 9.155894 4.959948 11.017185 2.426802 8.738788 30 C 10.028532 5.219173 12.179098 2.803715 9.731374 31 C 11.256327 6.624097 13.450615 4.232287 10.809874 32 H 4.950258 4.211227 4.844137 5.688457 6.038111 33 H 3.198388 3.826223 6.132089 4.660893 3.871356 34 H 2.646867 4.615492 5.108192 6.062929 4.137750 35 H 6.410632 4.870424 5.728719 4.901851 6.527703 36 H 6.153551 5.781115 4.316799 6.399119 6.581852 37 H 7.009632 4.633318 5.933057 5.357556 7.593075 38 H 3.676993 5.672563 5.124483 5.633730 3.138743 39 H 4.687777 7.286608 3.372941 7.434465 4.276840 40 H 5.057814 8.515191 2.162733 9.989326 6.336047 41 H 5.779376 9.440497 2.145503 9.850540 5.539582 42 H 1.081146 6.946266 5.175662 8.210222 3.150606 43 H 7.616636 1.080603 9.826475 2.948829 8.473478 44 H 3.136756 8.482289 6.223140 8.505563 1.081492 45 H 8.957615 2.728062 11.344600 2.165792 9.379174 46 H 7.450203 4.044281 8.885009 2.147341 7.122241 47 H 10.710501 5.068401 13.199766 3.408788 10.751551 48 H 9.505683 5.902097 11.176235 3.409979 8.867471 26 27 28 29 30 26 C 0.000000 27 C 2.414861 0.000000 28 C 1.384941 2.789048 0.000000 29 C 2.790223 1.385850 2.427778 0.000000 30 C 2.412598 2.411739 1.403288 1.402072 0.000000 31 C 3.718224 3.718367 2.452922 2.452768 1.428572 32 H 6.810282 6.141533 8.078303 7.521076 8.394537 33 H 5.711157 5.010098 6.822164 6.244979 7.057872 34 H 7.067667 6.550423 8.293593 7.856177 8.647853 35 H 6.253179 4.673547 7.191559 5.863152 7.029384 36 H 7.705231 6.354093 8.763052 7.596510 8.720626 37 H 6.539348 5.523563 7.632318 6.778282 7.741361 38 H 6.937452 5.321346 7.798698 6.396518 7.567472 39 H 8.813975 7.051042 9.703944 8.127907 9.403446 40 H 11.149891 10.259666 12.389674 11.591631 12.597816 41 H 11.224905 9.514837 12.162199 10.596292 11.881090 42 H 9.155132 8.570065 10.278931 9.759690 10.559806 43 H 2.917379 4.325051 4.254328 5.325262 5.300628 44 H 9.587477 8.208941 10.305900 9.031294 10.054463 45 H 1.084875 3.405130 2.129908 3.875006 3.388691 46 H 3.393673 1.084041 3.873023 2.146776 3.397685 47 H 2.146541 3.873780 1.084737 3.410550 2.159909 48 H 3.875097 2.148178 3.410757 1.084881 2.158742 31 32 33 34 35 31 C 0.000000 32 H 9.794758 0.000000 33 H 8.377090 3.252060 0.000000 34 H 10.010504 2.606495 1.778903 0.000000 35 H 8.270571 3.059439 4.265708 4.749244 0.000000 36 H 9.999564 2.497079 4.716374 4.527224 1.776042 37 H 9.049448 2.473766 4.854678 4.877577 1.774179 38 H 8.736724 4.034342 2.600913 3.460867 3.492727 39 H 10.553624 4.318934 4.530135 4.581155 3.546752 40 H 13.956434 4.494141 6.149692 4.650873 6.439262 41 H 13.027283 5.805970 6.602190 6.116217 5.557444 42 H 11.833478 4.915070 3.580601 2.546912 6.846500 43 H 6.634939 5.143129 4.668857 5.398602 5.925924 44 H 11.036222 6.969010 4.766378 5.189962 7.122205 45 H 4.580883 6.844315 5.875437 7.057613 6.732269 46 H 4.596615 5.574250 4.567349 6.074500 3.790847 47 H 2.676173 8.956117 7.688685 9.115644 8.219210 48 H 2.676166 8.049352 6.762414 8.399832 6.065856 36 37 38 39 40 36 H 0.000000 37 H 1.772172 0.000000 38 H 3.989558 4.822135 0.000000 39 H 3.170602 4.711886 2.412176 0.000000 40 H 4.932452 6.133155 6.056423 4.951065 0.000000 41 H 4.521475 6.288614 4.768621 2.498683 4.300557 42 H 6.420426 7.187095 4.508387 5.357840 4.701344 43 H 6.814994 5.591518 6.669197 8.348008 9.354874 44 H 7.265728 8.338760 3.662747 4.661128 7.154236 45 H 8.028425 6.776241 7.439357 9.310052 11.179762 46 H 5.506732 4.881548 4.452465 6.047680 9.513425 47 H 9.756124 8.559723 8.813751 10.755286 13.286402 48 H 7.831391 7.172281 6.509055 8.112879 11.940458 41 42 43 44 45 41 H 0.000000 42 H 6.242931 0.000000 43 H 10.486092 7.611872 0.000000 44 H 5.807138 4.167807 9.293536 0.000000 45 H 11.656929 9.157367 2.250158 10.020380 0.000000 46 H 8.505008 8.059426 4.798511 7.512008 4.298429 47 H 13.208627 11.065265 4.700847 11.204419 2.451607 48 H 10.547290 10.196597 6.347973 9.044461 4.959857 46 47 48 46 H 0.000000 47 H 4.957760 0.000000 48 H 2.479058 4.306715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740641 0.0623385 0.0594998 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3993596041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000038 0.000208 -0.000106 Rot= 1.000000 0.000184 0.000014 -0.000016 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3098 1661. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941584 A.U. after 7 cycles NFock= 7 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 0.000023495 -0.000002967 0.000026857 2 9 0.000004826 -0.000002507 -0.000002286 3 9 -0.000005990 0.000001093 -0.000004681 4 8 -0.000009092 -0.000001024 0.000007849 5 7 -0.000006845 0.000004183 -0.000020201 6 7 -0.000009785 -0.000007748 -0.000009911 7 7 -0.000013536 0.000001056 0.000026801 8 7 -0.000028972 0.000017071 0.000007008 9 7 0.000012824 0.000005469 -0.000004217 10 6 -0.000003578 0.000002182 -0.000012250 11 6 0.000002486 -0.000002088 -0.000005890 12 6 -0.000001798 -0.000015005 0.000007351 13 6 0.000009865 -0.000003873 0.000042090 14 6 -0.000001551 0.000022199 0.000012331 15 6 -0.000005567 0.000006488 -0.000032678 16 6 0.000023027 0.000008400 -0.000022264 17 6 -0.000002898 0.000000674 -0.000004571 18 6 0.000030063 0.000007194 0.000005748 19 6 -0.000021012 -0.000002546 -0.000015283 20 6 0.000014302 0.000008984 -0.000008901 21 6 0.000023350 -0.000000848 0.000008652 22 6 -0.000022992 -0.000008753 -0.000015373 23 6 0.000000655 -0.000005865 0.000027748 24 6 -0.000020212 -0.000002322 -0.000011321 25 6 0.000022508 -0.000008894 -0.000007047 26 6 -0.000012065 -0.000004597 0.000000486 27 6 0.000000492 -0.000008106 0.000031720 28 6 0.000020226 0.000006755 -0.000016889 29 6 0.000005546 0.000007709 -0.000017339 30 6 -0.000002901 -0.000003437 0.000016297 31 6 -0.000011893 -0.000000007 0.000001291 32 1 -0.000008080 -0.000005693 -0.000005860 33 1 -0.000001194 -0.000000665 0.000004804 34 1 0.000002524 -0.000002891 0.000003602 35 1 -0.000000036 -0.000002240 -0.000006276 36 1 -0.000001853 -0.000000776 -0.000004155 37 1 0.000004558 -0.000001087 -0.000004897 38 1 0.000003116 -0.000003274 -0.000000020 39 1 -0.000006855 0.000002275 -0.000004774 40 1 0.000003140 -0.000000071 -0.000000879 41 1 0.000002198 0.000003572 0.000002441 42 1 0.000002389 -0.000009648 0.000000918 43 1 -0.000008998 -0.000005050 0.000000499 44 1 -0.000002840 0.000002512 0.000008467 45 1 0.000006207 0.000001369 -0.000004607 46 1 -0.000003650 0.000002562 -0.000003638 47 1 -0.000004457 -0.000001658 -0.000003773 48 1 0.000000856 0.000001892 0.000007024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042090 RMS 0.000011492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026369 RMS 0.000006020 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.84D-08 DEPred=-8.12D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.67D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00018 0.00210 0.00282 0.00358 0.00462 Eigenvalues --- 0.00745 0.00986 0.01287 0.01486 0.01504 Eigenvalues --- 0.01776 0.01796 0.01836 0.02009 0.02051 Eigenvalues --- 0.02063 0.02125 0.02132 0.02155 0.02169 Eigenvalues --- 0.02172 0.02178 0.02189 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02451 0.02478 0.02508 0.02904 0.03738 Eigenvalues --- 0.03818 0.04833 0.04934 0.05042 0.05395 Eigenvalues --- 0.05601 0.05645 0.05685 0.05851 0.06085 Eigenvalues --- 0.06702 0.07937 0.08820 0.09401 0.12771 Eigenvalues --- 0.14900 0.15863 0.15988 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16035 Eigenvalues --- 0.16068 0.16145 0.16322 0.16563 0.17178 Eigenvalues --- 0.17642 0.18877 0.19240 0.21982 0.22170 Eigenvalues --- 0.22591 0.22983 0.23582 0.23713 0.24016 Eigenvalues --- 0.24269 0.24499 0.24852 0.24987 0.25007 Eigenvalues --- 0.25082 0.25561 0.25836 0.26202 0.26593 Eigenvalues --- 0.27595 0.28130 0.29120 0.29619 0.31356 Eigenvalues --- 0.31900 0.32624 0.33609 0.34003 0.34442 Eigenvalues --- 0.34481 0.34497 0.34678 0.34814 0.35148 Eigenvalues --- 0.35398 0.35400 0.35447 0.35488 0.35499 Eigenvalues --- 0.35580 0.35667 0.35872 0.36045 0.36369 Eigenvalues --- 0.36800 0.40564 0.41441 0.41668 0.42405 Eigenvalues --- 0.42724 0.42948 0.44607 0.45471 0.46328 Eigenvalues --- 0.46691 0.46724 0.47445 0.47520 0.47609 Eigenvalues --- 0.48074 0.48369 0.49231 0.51890 0.52558 Eigenvalues --- 0.53043 0.54813 0.56338 0.59413 0.61511 Eigenvalues --- 0.64298 0.72380 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.46013591D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96243 0.49367 -0.24875 -0.20735 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00358189 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 0.00002 -0.00005 0.00007 0.00002 3.30682 R2 3.23531 -0.00002 0.00003 -0.00006 -0.00002 3.23529 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53419 0.00001 -0.00005 0.00002 -0.00003 2.53416 R5 2.65694 -0.00001 0.00001 -0.00002 -0.00001 2.65693 R6 1.84695 -0.00001 -0.00000 -0.00000 -0.00001 1.84694 R7 2.55390 -0.00002 0.00001 -0.00003 -0.00002 2.55388 R8 2.73975 0.00001 -0.00006 0.00004 -0.00002 2.73974 R9 2.53608 -0.00001 0.00003 -0.00001 0.00002 2.53610 R10 2.45482 -0.00000 0.00002 -0.00001 0.00001 2.45484 R11 2.60322 0.00001 -0.00002 0.00003 0.00001 2.60324 R12 2.50144 -0.00001 0.00002 -0.00001 0.00001 2.50145 R13 2.50285 0.00002 -0.00003 0.00003 -0.00001 2.50284 R14 2.55778 0.00001 -0.00002 0.00003 0.00001 2.55779 R15 2.19850 0.00001 0.00000 0.00001 0.00001 2.19851 R16 2.95194 -0.00001 0.00006 -0.00003 0.00003 2.95197 R17 2.92390 0.00000 0.00002 0.00001 0.00003 2.92393 R18 2.90100 -0.00002 0.00002 -0.00005 -0.00002 2.90098 R19 2.89355 -0.00002 0.00001 -0.00003 -0.00002 2.89353 R20 2.84579 -0.00001 0.00002 -0.00002 -0.00000 2.84578 R21 2.06763 0.00000 -0.00001 0.00001 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00001 0.00000 -0.00001 2.05945 R24 2.63809 -0.00003 0.00004 -0.00005 -0.00001 2.63808 R25 2.64006 0.00001 -0.00001 0.00002 0.00001 2.64007 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00002 0.00001 -0.00001 2.06541 R28 2.06568 0.00000 -0.00001 0.00001 -0.00000 2.06567 R29 2.61786 0.00001 -0.00005 0.00003 -0.00002 2.61784 R30 2.63015 -0.00001 0.00001 -0.00002 -0.00000 2.63015 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59610 0.00000 0.00001 -0.00000 0.00000 2.59610 R33 2.77847 -0.00001 0.00005 -0.00002 0.00002 2.77849 R34 2.62134 -0.00002 0.00006 -0.00003 0.00002 2.62136 R35 2.04741 -0.00000 0.00001 -0.00000 0.00000 2.04742 R36 2.61966 0.00001 -0.00002 0.00003 0.00001 2.61966 R37 2.04876 -0.00000 0.00001 -0.00001 0.00000 2.04877 R38 2.04307 -0.00000 -0.00001 -0.00000 -0.00001 2.04306 R39 2.04204 -0.00000 -0.00001 -0.00000 -0.00002 2.04203 R40 2.65273 0.00001 0.00002 0.00001 0.00003 2.65276 R41 2.65174 -0.00002 0.00003 -0.00003 0.00001 2.65175 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61716 0.00002 -0.00002 0.00002 0.00000 2.61716 R44 2.05012 -0.00000 -0.00001 -0.00001 -0.00001 2.05010 R45 2.61888 0.00001 -0.00002 0.00001 -0.00000 2.61887 R46 2.04854 0.00000 -0.00002 0.00001 -0.00001 2.04853 R47 2.65183 -0.00002 0.00003 -0.00002 0.00001 2.65184 R48 2.04986 -0.00001 0.00000 -0.00001 -0.00001 2.04985 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05013 -0.00001 0.00001 -0.00001 -0.00001 2.05012 R51 2.69961 0.00000 -0.00003 0.00000 -0.00002 2.69959 A1 1.56321 -0.00000 0.00000 -0.00002 -0.00001 1.56320 A2 1.86958 0.00001 -0.00007 0.00003 -0.00004 1.86953 A3 2.09789 0.00001 0.00002 0.00003 0.00005 2.09794 A4 1.91028 -0.00000 0.00001 -0.00001 -0.00001 1.91027 A5 2.27463 -0.00000 -0.00004 -0.00001 -0.00005 2.27459 A6 1.95684 -0.00000 -0.00002 0.00001 -0.00001 1.95683 A7 1.79359 0.00001 -0.00003 0.00002 -0.00001 1.79358 A8 1.79185 -0.00002 0.00000 -0.00004 -0.00004 1.79181 A9 1.87353 -0.00000 -0.00002 -0.00002 -0.00004 1.87349 A10 1.90485 0.00000 -0.00008 0.00007 -0.00000 1.90485 A11 1.93150 0.00000 0.00003 0.00002 0.00005 1.93154 A12 1.91902 0.00000 0.00001 -0.00002 -0.00002 1.91900 A13 1.90848 -0.00000 0.00000 -0.00002 -0.00002 1.90846 A14 1.92578 -0.00000 0.00005 -0.00002 0.00003 1.92581 A15 1.94258 0.00000 0.00002 0.00001 0.00003 1.94261 A16 1.97262 -0.00000 -0.00002 -0.00003 -0.00005 1.97257 A17 1.85447 -0.00000 -0.00006 0.00001 -0.00005 1.85442 A18 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A19 1.89878 -0.00000 0.00006 -0.00002 0.00003 1.89881 A20 1.87144 0.00001 -0.00000 0.00004 0.00004 1.87148 A21 1.94722 0.00000 -0.00004 0.00004 0.00000 1.94723 A22 1.89197 -0.00000 0.00004 -0.00002 0.00002 1.89199 A23 1.87697 0.00000 -0.00002 -0.00001 -0.00003 1.87694 A24 1.89607 0.00000 -0.00007 0.00004 -0.00003 1.89603 A25 1.94525 -0.00000 0.00007 -0.00002 0.00005 1.94530 A26 1.90534 -0.00000 0.00003 -0.00003 -0.00001 1.90534 A27 2.14811 0.00000 -0.00003 0.00002 -0.00002 2.14810 A28 2.10604 0.00000 0.00002 0.00000 0.00002 2.10606 A29 2.02903 -0.00000 0.00001 -0.00002 -0.00001 2.02902 A30 1.92635 0.00001 -0.00001 0.00005 0.00003 1.92638 A31 1.93086 0.00000 -0.00002 0.00001 -0.00001 1.93085 A32 1.91968 -0.00000 -0.00002 -0.00000 -0.00003 1.91965 A33 1.89935 -0.00000 0.00001 -0.00001 0.00000 1.89935 A34 1.89625 -0.00000 0.00003 -0.00004 -0.00001 1.89624 A35 1.89056 -0.00000 0.00001 -0.00001 0.00000 1.89056 A36 1.98168 -0.00000 0.00002 -0.00001 0.00001 1.98168 A37 2.10796 -0.00000 0.00004 -0.00002 0.00002 2.10798 A38 2.19317 0.00000 -0.00006 0.00003 -0.00003 2.19314 A39 2.08308 -0.00001 -0.00001 -0.00002 -0.00003 2.08306 A40 2.04181 0.00000 0.00002 -0.00001 0.00001 2.04182 A41 2.15829 0.00001 -0.00001 0.00003 0.00001 2.15830 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05655 0.00001 -0.00003 0.00004 0.00002 2.05656 A44 2.09202 -0.00001 0.00003 -0.00004 -0.00002 2.09200 A45 1.99999 -0.00001 0.00002 -0.00003 -0.00002 1.99997 A46 2.07761 -0.00001 0.00008 -0.00004 0.00004 2.07765 A47 2.20558 0.00002 -0.00009 0.00007 -0.00002 2.20556 A48 2.04874 -0.00000 0.00001 -0.00001 0.00000 2.04874 A49 2.11042 -0.00000 0.00006 -0.00002 0.00004 2.11046 A50 2.12403 0.00000 -0.00007 0.00003 -0.00004 2.12399 A51 2.06646 0.00000 -0.00000 0.00001 0.00001 2.06646 A52 2.12113 -0.00000 0.00001 -0.00001 -0.00000 2.12113 A53 2.09560 0.00000 -0.00001 0.00001 -0.00000 2.09559 A54 1.92707 0.00001 -0.00000 0.00003 0.00003 1.92710 A55 2.14414 -0.00001 0.00000 -0.00005 -0.00004 2.14409 A56 2.21195 0.00000 0.00000 0.00002 0.00002 2.21197 A57 1.92303 0.00001 -0.00002 0.00005 0.00003 1.92306 A58 2.10547 -0.00002 0.00000 -0.00008 -0.00008 2.10540 A59 2.25468 0.00000 0.00002 0.00003 0.00005 2.25472 A60 2.06897 0.00001 -0.00002 0.00002 -0.00000 2.06897 A61 2.08495 -0.00000 0.00003 -0.00002 0.00001 2.08496 A62 2.12926 -0.00000 -0.00001 -0.00001 -0.00001 2.12925 A63 2.12546 0.00002 -0.00007 0.00007 0.00000 2.12546 A64 2.08602 -0.00001 0.00005 -0.00004 0.00002 2.08604 A65 2.07171 -0.00001 0.00001 -0.00003 -0.00002 2.07169 A66 2.00195 0.00000 0.00002 0.00001 0.00003 2.00198 A67 2.12291 0.00000 -0.00004 0.00002 -0.00002 2.12288 A68 2.15832 -0.00000 0.00002 -0.00002 -0.00001 2.15831 A69 2.10999 0.00000 0.00000 0.00001 0.00001 2.11000 A70 2.10208 0.00001 -0.00001 0.00005 0.00004 2.10212 A71 2.07111 -0.00001 0.00001 -0.00006 -0.00005 2.07106 A72 2.11081 0.00001 -0.00002 0.00004 0.00002 2.11083 A73 2.07390 -0.00000 0.00002 -0.00001 0.00000 2.07390 A74 2.09847 -0.00001 0.00000 -0.00002 -0.00002 2.09845 A75 2.09139 0.00000 -0.00002 0.00001 -0.00001 2.09138 A76 2.09848 -0.00000 0.00002 -0.00002 0.00000 2.09849 A77 2.09331 0.00000 -0.00000 0.00001 0.00001 2.09332 A78 2.09055 -0.00000 0.00000 -0.00001 -0.00001 2.09054 A79 2.09964 0.00000 -0.00001 0.00001 -0.00000 2.09964 A80 2.09300 -0.00000 0.00001 0.00000 0.00001 2.09301 A81 2.09192 -0.00000 0.00002 -0.00000 0.00001 2.09193 A82 2.09500 0.00000 -0.00002 0.00000 -0.00001 2.09498 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14157 -0.00000 0.00007 -0.00004 0.00003 3.14160 A85 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 D1 0.00697 0.00000 0.00006 0.00001 0.00007 0.00704 D2 3.12056 0.00000 0.00012 0.00008 0.00019 3.12076 D3 -0.00373 -0.00000 -0.00001 -0.00001 -0.00001 -0.00374 D4 3.13943 -0.00000 0.00056 -0.00004 0.00051 3.13994 D5 -2.80447 -0.00000 -0.00056 0.00010 -0.00047 -2.80493 D6 -0.72524 0.00000 -0.00060 0.00009 -0.00051 -0.72576 D7 1.39724 0.00000 -0.00057 0.00013 -0.00044 1.39680 D8 3.11367 0.00000 -0.00022 0.00016 -0.00006 3.11361 D9 -0.00117 -0.00000 0.00007 -0.00012 -0.00005 -0.00122 D10 -0.98135 -0.00000 0.00008 -0.00008 0.00000 -0.98135 D11 1.10572 -0.00000 -0.00001 -0.00002 -0.00003 1.10570 D12 -3.11955 -0.00000 0.00004 -0.00008 -0.00004 -3.11959 D13 2.12715 0.00000 -0.00028 0.00027 -0.00001 2.12714 D14 -2.06895 0.00000 -0.00037 0.00033 -0.00004 -2.06899 D15 -0.01104 -0.00000 -0.00032 0.00027 -0.00005 -0.01109 D16 -0.00387 0.00000 -0.00010 0.00022 0.00012 -0.00375 D17 -3.13843 -0.00000 0.00003 -0.00001 0.00002 -3.13840 D18 -3.11513 0.00000 0.00023 -0.00010 0.00013 -3.11501 D19 0.03349 -0.00000 0.00036 -0.00033 0.00003 0.03352 D20 -0.00813 -0.00000 -0.00009 -0.00001 -0.00010 -0.00823 D21 -3.12011 -0.00000 -0.00015 -0.00008 -0.00024 -3.12034 D22 0.00525 0.00000 0.00008 0.00001 0.00009 0.00535 D23 -3.13651 0.00000 -0.00026 0.00004 -0.00022 -3.13673 D24 0.00592 -0.00000 -0.00002 -0.00001 -0.00003 0.00589 D25 -3.14033 0.00000 -0.00004 0.00007 0.00003 -3.14030 D26 0.00694 -0.00001 0.00008 -0.00020 -0.00013 0.00681 D27 3.14116 0.00000 -0.00006 0.00003 -0.00003 3.14114 D28 -0.00816 0.00000 -0.00003 0.00013 0.00010 -0.00806 D29 3.13819 0.00000 -0.00002 0.00005 0.00004 3.13823 D30 -0.92370 0.00000 -0.00018 0.00016 -0.00002 -0.92373 D31 1.24735 0.00000 -0.00018 0.00014 -0.00004 1.24730 D32 -2.98812 0.00000 -0.00023 0.00018 -0.00005 -2.98817 D33 -2.99380 -0.00000 -0.00008 0.00010 0.00001 -2.99379 D34 -0.82275 -0.00000 -0.00008 0.00007 -0.00001 -0.82276 D35 1.22496 -0.00000 -0.00013 0.00012 -0.00001 1.22495 D36 1.17248 0.00000 -0.00016 0.00015 -0.00000 1.17247 D37 -2.93966 -0.00000 -0.00015 0.00013 -0.00002 -2.93968 D38 -0.89194 0.00000 -0.00020 0.00017 -0.00003 -0.89197 D39 1.15753 -0.00000 0.00035 -0.00016 0.00019 1.15772 D40 -0.92712 0.00000 0.00037 -0.00019 0.00018 -0.92694 D41 -3.02713 0.00000 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-0.00024 0.00008 1.02009 D60 -3.11736 -0.00000 0.00027 -0.00026 0.00002 -3.11734 D61 1.06264 -0.00000 0.00028 -0.00028 -0.00000 1.06264 D62 -1.02526 -0.00000 0.00029 -0.00028 0.00002 -1.02524 D63 1.93036 -0.00000 -0.00100 -0.00017 -0.00117 1.92920 D64 -1.24283 -0.00000 -0.00093 -0.00010 -0.00103 -1.24386 D65 -2.16956 -0.00000 -0.00098 -0.00019 -0.00117 -2.17073 D66 0.94043 -0.00000 -0.00091 -0.00011 -0.00103 0.93940 D67 -0.10735 -0.00000 -0.00091 -0.00019 -0.00111 -0.10846 D68 3.00264 -0.00000 -0.00085 -0.00012 -0.00096 3.00168 D69 -0.00120 0.00000 -0.00002 0.00002 0.00000 -0.00120 D70 3.14142 0.00000 0.00001 0.00002 0.00003 3.14145 D71 3.13565 -0.00000 -0.00002 -0.00003 -0.00005 3.13559 D72 -0.00492 -0.00000 0.00001 -0.00003 -0.00002 -0.00494 D73 3.14118 -0.00000 -0.00000 -0.00002 -0.00002 3.14116 D74 0.00790 -0.00000 -0.00001 -0.00002 -0.00003 0.00787 D75 0.00421 0.00000 0.00000 0.00003 0.00003 0.00425 D76 -3.12907 0.00000 -0.00001 0.00003 0.00002 -3.12905 D77 -3.13849 0.00000 0.00001 0.00002 0.00003 -3.13846 D78 0.00311 0.00000 0.00001 0.00002 0.00003 0.00314 D79 0.00210 0.00000 -0.00001 0.00001 0.00000 0.00210 D80 -3.13949 0.00000 -0.00002 0.00002 -0.00000 -3.13949 D81 -0.00082 -0.00000 -0.00000 -0.00002 -0.00002 -0.00084 D82 -3.14100 -0.00000 -0.00001 -0.00000 -0.00001 -3.14101 D83 3.13231 -0.00000 0.00001 -0.00002 -0.00001 3.13230 D84 -0.00788 -0.00000 0.00001 -0.00000 0.00000 -0.00787 D85 0.00009 -0.00000 -0.00004 -0.00000 -0.00004 0.00005 D86 3.13995 0.00000 -0.00067 0.00004 -0.00063 3.13932 D87 -3.14132 -0.00000 0.00033 -0.00004 0.00030 -3.14102 D88 -0.00146 0.00000 -0.00029 0.00000 -0.00029 -0.00175 D89 -3.10999 -0.00000 -0.00494 -0.00005 -0.00499 -3.11498 D90 0.03204 -0.00000 -0.00499 -0.00004 -0.00502 0.02701 D91 0.03141 -0.00000 -0.00533 -0.00002 -0.00534 0.02607 D92 -3.10975 -0.00000 -0.00538 -0.00000 -0.00538 -3.11513 D93 -3.14144 -0.00000 -0.00001 -0.00000 -0.00001 -3.14145 D94 0.00167 0.00000 0.00001 0.00000 0.00001 0.00168 D95 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00013 D96 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D97 3.14084 0.00000 0.00001 0.00001 0.00002 3.14086 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00002 -0.00001 0.00001 -0.00213 D100 3.13793 -0.00000 0.00000 -0.00002 -0.00002 3.13791 D101 -3.14029 -0.00000 -0.00032 -0.00000 -0.00033 -3.14062 D102 0.00354 -0.00000 -0.00072 -0.00001 -0.00073 0.00281 D103 0.00087 -0.00000 -0.00027 -0.00002 -0.00029 0.00058 D104 -3.13848 -0.00000 -0.00067 -0.00003 -0.00069 -3.13917 D105 3.14062 0.00000 0.00028 -0.00000 0.00028 3.14090 D106 0.00019 0.00000 0.00019 0.00000 0.00020 0.00038 D107 -0.00055 0.00000 0.00023 0.00002 0.00025 -0.00031 D108 -3.14099 0.00000 0.00015 0.00002 0.00016 -3.14083 D109 -0.00059 0.00000 0.00013 0.00001 0.00014 -0.00045 D110 -3.14110 0.00000 -0.00005 0.00001 -0.00005 -3.14115 D111 3.13880 0.00000 0.00052 0.00002 0.00053 3.13933 D112 -0.00171 0.00000 0.00033 0.00002 0.00035 -0.00136 D113 -0.00004 0.00000 -0.00004 -0.00000 -0.00005 -0.00009 D114 -3.14112 -0.00000 -0.00012 0.00000 -0.00012 -3.14124 D115 3.14038 0.00000 0.00004 -0.00000 0.00004 3.14042 D116 -0.00070 -0.00000 -0.00003 -0.00000 -0.00004 -0.00073 D117 -0.00002 0.00000 0.00006 0.00000 0.00007 0.00005 D118 -3.14142 0.00000 -0.00002 0.00001 -0.00001 -3.14143 D119 3.14050 0.00000 0.00024 0.00001 0.00025 3.14075 D120 -0.00090 0.00000 0.00016 0.00001 0.00017 -0.00073 D121 0.00034 -0.00000 -0.00010 -0.00001 -0.00011 0.00022 D122 -3.14145 -0.00000 -0.00002 -0.00001 -0.00004 -3.14149 D123 3.14141 -0.00000 -0.00003 -0.00001 -0.00004 3.14137 D124 -0.00037 -0.00000 0.00005 -0.00001 0.00004 -0.00034 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.024179 0.000006 NO RMS Displacement 0.003582 0.000004 NO Predicted change in Energy=-4.892457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.716787 2.562717 2 9 0 -3.568920 -1.140721 1.732843 3 9 0 -7.010892 -1.111340 -1.436355 4 8 0 -0.873384 0.288407 -1.259555 5 7 0 -2.129076 2.040834 0.729002 6 7 0 1.549888 -1.018098 0.230352 7 7 0 -1.821933 2.742382 -0.384518 8 7 0 -3.482845 3.761936 0.748510 9 7 0 8.659265 0.934244 -1.669463 10 6 0 -1.561035 -0.210532 -0.139291 11 6 0 -0.887008 -1.563023 0.256503 12 6 0 -1.436920 0.801640 1.024397 13 6 0 -3.038196 -0.457875 -0.476117 14 6 0 -0.805818 -2.515182 -0.939885 15 6 0 0.478156 -1.384317 0.866581 16 6 0 -3.968951 -0.906419 0.462686 17 6 0 -3.519579 -0.243716 -1.770026 18 6 0 2.651879 -0.969565 1.055563 19 6 0 -5.304296 -1.133390 0.172161 20 6 0 -4.851432 -0.457484 -2.112985 21 6 0 -3.120228 2.660462 1.388376 22 6 0 2.404192 -1.318065 2.361134 23 6 0 -5.722793 -0.899286 -1.129485 24 6 0 3.948407 -0.565674 0.491902 25 6 0 -2.664067 3.762167 -0.329277 26 6 0 5.114233 -0.526785 1.272886 27 6 0 4.032179 -0.207259 -0.862208 28 6 0 6.325888 -0.142344 0.723194 29 6 0 5.238892 0.178836 -1.423768 30 6 0 6.395723 0.213783 -0.632360 31 6 0 7.643283 0.610825 -1.203968 32 1 0 -1.527576 -2.012017 1.021503 33 1 0 -0.378731 1.026225 1.180555 34 1 0 -1.857846 0.402145 1.946848 35 1 0 -0.152052 -2.102824 -1.709799 36 1 0 -1.797290 -2.678895 -1.369723 37 1 0 -0.405311 -3.481323 -0.622007 38 1 0 -1.071954 1.243655 -1.317012 39 1 0 -2.815810 0.093443 -2.522556 40 1 0 -5.989241 -1.480141 0.936666 41 1 0 -5.211509 -0.287753 -3.121420 42 1 0 -3.533393 2.284614 2.314065 43 1 0 3.087418 -1.363401 3.197096 44 1 0 -2.678427 4.527914 -1.092852 45 1 0 5.082268 -0.800245 2.322236 46 1 0 3.133017 -0.235862 -1.467037 47 1 0 7.220243 -0.116522 1.336471 48 1 0 5.291701 0.454148 -2.471802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436934 0.000000 3 F 8.752915 4.678872 0.000000 4 O 4.612021 4.273496 6.297583 0.000000 5 N 5.077383 3.633612 6.201379 2.932938 0.000000 6 N 2.562333 5.336170 8.722016 3.130339 4.810457 7 N 5.932354 4.755383 6.548498 2.772622 1.351456 8 N 7.158019 5.001236 6.400747 4.786128 2.189809 9 N 9.352669 12.861170 15.804828 9.563291 11.107001 10 C 3.862301 2.898575 5.674043 1.405986 2.478962 11 C 2.833179 3.090400 6.369595 2.392992 3.841064 12 C 3.673961 2.969863 6.386232 2.407783 1.449806 13 C 5.018067 2.372225 4.139008 2.420149 2.919307 14 C 3.915460 4.082566 6.381238 2.822563 5.029262 15 C 1.749891 4.145911 7.839890 3.024090 4.306768 16 C 5.229653 1.352117 3.591901 3.738484 3.484590 17 C 6.259754 3.616233 3.612946 2.747013 3.660302 18 C 2.537988 6.259900 9.979925 4.401107 5.659212 19 C 6.536628 2.333947 2.345267 4.868706 4.524134 20 C 7.405446 4.111209 2.355552 4.136370 4.661513 21 C 5.960662 3.843042 6.110880 4.205531 1.342049 22 C 1.712040 6.008684 10.154185 5.141269 5.873379 23 C 7.497789 3.590317 1.341020 4.994427 5.001308 24 C 3.979157 7.640734 11.141012 5.200646 6.617091 25 C 7.074497 5.395314 6.623563 4.017335 2.090253 26 C 4.702489 8.716974 12.437860 6.552049 7.704155 27 C 4.977127 8.085935 11.094883 4.946526 6.748847 28 C 6.077562 9.996168 13.545195 7.479729 8.732280 29 C 6.294628 9.448967 12.317545 6.115463 7.898633 30 C 6.767062 10.330681 13.495913 7.296496 8.824036 31 C 8.191623 11.722042 14.756853 8.522949 10.063812 32 H 2.767054 2.330718 6.076104 3.305017 4.107670 33 H 3.272898 3.895893 7.443316 2.596766 2.072930 34 H 3.417270 2.313874 6.347487 3.356058 2.059615 35 H 4.384037 4.944938 6.935525 2.537917 5.198680 36 H 4.783927 3.889803 5.444568 3.109761 5.175961 37 H 3.820237 4.586083 7.064962 3.851808 5.940607 38 H 5.209742 4.606702 6.389932 0.977360 2.437042 39 H 6.470122 4.494302 4.497783 2.325124 3.851826 40 H 6.938107 2.570419 2.609792 5.841502 5.228887 41 H 8.361146 5.195143 2.599138 4.755821 5.454307 42 H 5.867977 3.474479 6.139311 4.881726 2.131657 43 H 2.446209 6.819125 11.113428 6.186934 6.700158 44 H 8.007729 6.396167 7.119651 4.610791 3.131534 45 H 4.433241 8.677924 12.667608 7.034499 7.912876 46 H 4.909560 7.481575 10.181665 4.045881 6.139670 47 H 6.775652 10.844913 14.532840 8.509413 9.614207 48 H 7.118495 9.936461 12.444947 6.285323 8.235936 6 7 8 9 10 6 N 0.000000 7 N 5.088070 0.000000 8 N 6.960288 2.254300 0.000000 9 N 7.613421 10.713355 12.699341 0.000000 10 C 3.235219 2.974543 4.501338 10.397427 0.000000 11 C 2.497217 4.452135 5.944378 10.053707 1.562113 12 C 3.586499 2.428941 3.609054 10.450235 1.547277 13 C 4.675838 3.424810 4.416359 11.840298 1.535133 14 C 3.026561 5.383577 7.029890 10.100427 2.553961 15 C 1.299043 4.887259 6.495182 8.873431 2.558877 16 C 5.524857 4.317544 4.702290 12.938545 2.577730 17 C 5.504605 3.703838 4.731767 12.236092 2.548782 18 C 1.377575 5.988938 7.753465 6.865780 4.444374 19 C 6.855400 5.240071 5.254910 14.235439 3.867902 20 C 6.839767 4.733350 5.278701 13.589427 3.844888 21 C 6.056633 2.198961 1.324448 12.291732 3.606585 22 C 2.315178 6.471937 7.941295 7.774609 4.816823 23 C 7.399673 5.388268 5.501929 14.508515 4.333023 24 C 2.454788 6.708813 8.603345 5.395687 5.556841 25 C 6.396994 1.323708 1.353522 11.747812 4.127362 26 C 3.746040 7.845052 9.621738 4.833143 6.830334 27 C 2.830709 6.572610 8.650116 4.833696 5.639740 28 C 4.880574 8.714107 10.557238 3.511197 7.934235 29 C 4.216339 7.583341 9.676058 3.511404 6.931125 30 C 5.073846 8.601460 10.586892 2.591963 7.983305 31 C 6.468394 9.736804 11.727421 1.163402 9.302024 32 H 3.329351 4.966674 6.102141 10.940451 2.143340 33 H 2.966768 2.734498 4.160083 9.477154 2.160880 34 H 4.071376 3.303523 3.919799 11.134202 2.194413 35 H 2.799539 5.293477 7.178640 9.320124 2.834166 36 H 4.064738 5.510125 6.986580 11.067256 2.768139 37 H 3.258343 6.387310 7.988387 10.137106 3.502398 38 H 3.792614 1.917862 4.052223 9.742514 1.934138 39 H 5.279522 3.546248 4.960106 11.537420 2.710501 40 H 7.586227 6.077967 5.813501 15.073152 4.730602 41 H 7.581838 5.306748 5.862135 13.999994 4.714341 42 H 6.410110 3.228157 2.153136 12.897787 4.016828 43 H 3.359286 7.333972 8.685217 7.746486 5.836840 44 H 7.098434 2.103198 2.150448 11.907569 4.960919 45 H 4.111100 8.218559 9.831137 5.633562 7.109174 46 H 2.449350 5.881608 8.041185 5.652393 4.878286 47 H 5.847158 9.638262 11.399308 3.494357 8.904918 48 H 4.844616 7.758644 9.914864 3.494957 7.269278 11 12 13 14 15 11 C 0.000000 12 C 2.546311 0.000000 13 C 2.526993 2.530218 0.000000 14 C 1.531190 3.906149 3.071010 0.000000 15 C 1.505923 2.910470 3.876321 2.488125 0.000000 16 C 3.157849 3.105506 1.396012 3.815853 4.490911 17 C 3.574608 3.638549 1.397066 3.634995 4.922860 18 C 3.676196 4.456054 5.914797 4.280937 2.220992 19 C 4.438933 4.407635 2.451896 4.835524 5.829403 20 C 4.749036 4.804940 2.442777 4.687992 6.175868 21 C 4.909810 2.534013 3.634155 6.128995 5.438831 22 C 3.914266 4.586302 6.197541 4.757519 2.438790 23 C 5.074084 5.089309 2.797998 5.179161 6.532328 24 C 4.942808 5.581652 7.054169 5.334159 3.585136 25 C 5.644354 3.478942 4.239138 6.575032 6.147352 26 C 6.174279 6.689101 8.338217 6.625487 4.732193 27 C 5.223793 5.872666 7.085342 5.360854 4.123743 28 C 7.366274 7.825792 9.445844 7.697884 5.979884 29 C 6.586656 7.137777 8.355455 6.635540 5.509423 30 C 7.548860 8.027497 9.459088 7.707400 6.310177 31 C 8.923254 9.351583 10.759455 9.012712 7.720544 32 H 1.094142 2.815119 2.634425 2.149686 2.107361 33 H 2.795787 1.092972 3.466968 4.149727 2.577508 34 H 2.767974 1.089813 2.829067 4.236837 3.132943 35 H 2.167461 4.190778 3.543678 1.090970 2.747935 36 H 2.172186 4.239788 2.696537 1.092968 3.443057 37 H 2.164183 4.703046 4.011809 1.093106 2.719162 38 H 3.222980 2.410554 2.732840 3.787072 3.751954 39 H 3.766607 3.870885 2.131037 3.653743 4.951791 40 H 5.148036 5.092922 3.427777 5.608977 6.468487 41 H 5.633647 5.711576 3.427807 5.397281 7.034123 42 H 5.103061 2.873614 3.943549 6.408268 5.625726 43 H 4.948030 5.466046 7.199696 5.796422 3.498569 44 H 6.490721 4.461972 5.036654 7.289394 6.982683 45 H 6.362495 6.837414 8.595925 6.946366 4.863940 46 H 4.570837 5.307351 6.254205 4.581224 3.716585 47 H 8.305794 8.711308 10.422935 8.680612 6.876324 48 H 7.049048 7.590685 8.614042 6.952944 6.139622 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.647623 6.826251 0.000000 19 C 1.385303 2.783671 8.006745 0.000000 20 C 2.759420 1.391815 8.160980 2.425660 0.000000 21 C 3.781517 4.309203 6.826792 4.543418 4.997818 22 C 6.662621 7.301492 1.373797 8.015391 8.567522 23 C 2.368759 2.386256 8.655317 1.387165 1.386266 24 C 7.924741 7.809660 1.470314 9.275615 9.177924 25 C 4.911785 4.342207 7.250266 5.584687 5.076577 26 C 9.127145 9.158720 2.511268 10.494061 10.525369 27 C 8.140163 7.606215 2.482777 9.439142 8.974720 28 C 10.326441 10.156753 3.780621 11.685332 11.535844 29 C 9.461546 8.775492 3.762783 10.743730 10.133832 30 C 10.482387 9.990835 4.273845 11.804768 11.364037 31 C 11.828937 11.209824 5.702387 13.136811 12.573205 32 H 2.737688 3.858445 4.307634 3.969506 4.825930 33 H 4.140064 4.492616 3.630896 5.471926 5.749247 34 H 2.893414 4.122335 4.797249 4.169581 5.116910 35 H 4.551900 3.847096 4.097991 5.570205 4.995385 36 H 3.348956 3.009421 5.347797 4.130990 3.849011 37 H 4.528380 4.636671 4.297625 5.490314 5.579840 38 H 4.022777 2.899718 4.939067 5.077469 4.220415 39 H 3.352779 1.084098 6.620313 3.867710 2.148261 40 H 2.152995 3.867061 8.657008 1.083446 3.411863 41 H 3.843503 2.165833 8.930002 3.401674 1.084161 42 H 3.714836 4.803378 7.101486 4.405292 5.371694 43 H 7.581436 8.341367 2.220578 8.923228 9.593903 44 H 5.798028 4.892295 7.952994 6.367559 5.533246 45 H 9.240875 9.541913 2.745891 10.611998 10.884257 46 H 7.389954 6.659497 2.670827 8.641803 8.013600 47 H 11.251023 11.180800 4.655807 12.619577 12.559472 48 H 9.809283 8.866688 4.630110 11.035667 10.190336 21 22 23 24 25 21 C 0.000000 22 C 6.877075 0.000000 23 C 5.077871 8.854812 0.000000 24 C 7.821586 2.538645 9.811845 0.000000 25 C 2.090973 7.663832 5.632520 7.945398 0.000000 26 C 8.830529 3.025678 11.106362 1.403780 9.025740 27 C 8.027819 3.778116 9.783140 1.403243 7.802568 28 C 9.875591 4.409633 12.213766 2.425927 9.857595 29 C 9.161960 4.960012 11.018506 2.426817 8.746138 30 C 10.031098 5.219184 12.179675 2.803725 9.734612 31 C 11.259415 6.624096 13.451319 4.232285 10.813765 32 H 4.950070 4.211293 4.844044 5.688477 6.037998 33 H 3.198394 3.825458 6.132118 4.661814 3.871399 34 H 2.646790 4.614729 5.108362 6.063506 4.137691 35 H 6.410745 4.870598 5.728737 4.901436 6.527954 36 H 6.153536 5.781316 4.316746 6.398780 6.581878 37 H 7.009561 4.633803 5.932965 5.356926 7.593143 38 H 3.677212 5.672280 5.124224 5.634701 3.139004 39 H 4.688032 7.286372 3.372938 7.434784 4.277036 40 H 5.057655 8.514993 2.162722 9.989540 6.335708 41 H 5.779592 9.440278 2.145504 9.850756 5.539619 42 H 1.081142 6.945245 5.175782 8.211075 3.150579 43 H 7.615629 1.080595 9.826216 2.948855 8.472681 44 H 3.136727 8.481657 6.222862 8.507115 1.081490 45 H 8.951510 2.727955 11.343435 2.165822 9.372930 46 H 7.459567 4.044409 8.887038 2.147342 7.133366 47 H 10.706992 5.068332 13.199085 3.408804 10.747955 48 H 9.514691 5.902179 11.178223 3.409988 8.878493 26 27 28 29 30 26 C 0.000000 27 C 2.414863 0.000000 28 C 1.384941 2.789052 0.000000 29 C 2.790230 1.385848 2.427790 0.000000 30 C 2.412596 2.411730 1.403293 1.402072 0.000000 31 C 3.718206 3.718351 2.452906 2.452759 1.428561 32 H 6.810487 6.141367 8.078462 7.520922 8.394528 33 H 5.709030 5.015027 6.821045 6.249661 7.059742 34 H 7.065906 6.553973 8.292605 7.859682 8.649230 35 H 6.254124 4.671120 7.192123 5.860892 7.028577 36 H 7.706109 6.352107 8.763584 7.594564 8.719905 37 H 6.541045 5.519828 7.633307 6.774703 7.740024 38 H 6.936205 5.325803 7.798173 6.400938 7.569384 39 H 8.813379 7.052810 9.703666 8.129751 9.404236 40 H 11.149398 10.260850 12.389418 11.592878 12.598355 41 H 11.224438 9.516107 12.161978 10.597670 11.881699 42 H 9.152566 8.575315 10.277471 9.765177 10.562060 43 H 2.917274 4.325180 4.254275 5.325384 5.300672 44 H 9.585001 8.216282 10.304708 9.039244 10.058030 45 H 1.084867 3.405143 2.129873 3.875007 3.388665 46 H 3.393675 1.084034 3.873019 2.146755 3.397663 47 H 2.146541 3.873780 1.084734 3.410558 2.159914 48 H 3.875101 2.148173 3.410769 1.084878 2.158746 31 32 33 34 35 31 C 0.000000 32 H 9.794727 0.000000 33 H 8.379214 3.252085 0.000000 34 H 10.012125 2.606438 1.778893 0.000000 35 H 8.269644 3.059464 4.265733 4.749281 0.000000 36 H 9.998708 2.497085 4.716369 4.527264 1.776040 37 H 9.047885 2.473755 4.854681 4.877520 1.774173 38 H 8.738914 4.034308 2.601090 3.461004 3.492768 39 H 10.554572 4.318896 4.530172 4.581328 3.546797 40 H 13.957083 4.494057 6.149729 4.651010 6.439277 41 H 13.028037 5.805881 6.602216 6.116401 5.557451 42 H 11.836225 4.914779 3.580542 2.546762 6.846500 43 H 6.634971 5.143159 4.668077 5.397769 5.926089 44 H 11.040545 6.968906 4.766424 5.189903 7.122491 45 H 4.580833 6.844730 5.870429 7.053498 6.734398 46 H 4.596584 5.573929 4.575476 6.080327 3.786312 47 H 2.676159 8.956363 7.686000 9.113357 8.220455 48 H 2.676171 8.049080 6.769105 8.404950 6.062442 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.989397 4.822123 0.000000 39 H 3.170531 4.711852 2.411920 0.000000 40 H 4.932433 6.133064 6.056224 4.951066 0.000000 41 H 4.521381 6.288521 4.768335 2.498664 4.300549 42 H 6.420340 7.186894 4.508547 5.358083 4.701255 43 H 6.815184 5.591985 6.668904 8.347749 9.354620 44 H 7.265752 8.338863 3.662971 4.661272 7.153821 45 H 8.030455 6.780137 7.436134 9.308615 11.178568 46 H 5.503254 4.875126 4.460186 6.050711 9.515335 47 H 9.757312 8.561927 8.812014 10.754466 13.285698 48 H 7.828430 7.166981 6.515594 8.115689 11.942311 41 42 43 44 45 41 H 0.000000 42 H 6.243207 0.000000 43 H 10.485841 7.610710 0.000000 44 H 5.807086 4.167786 9.292804 0.000000 45 H 11.655809 9.151286 2.249878 10.014014 0.000000 46 H 8.507102 8.067871 4.798704 7.523726 4.298452 47 H 13.207974 11.061729 4.700731 11.200717 2.451560 48 H 10.549400 10.204774 6.348129 9.056490 4.959855 46 47 48 46 H 0.000000 47 H 4.957753 0.000000 48 H 2.479029 4.306725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741043 0.0623203 0.0594999 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3656928297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000014 -0.000137 0.000036 Rot= 1.000000 -0.000063 -0.000011 0.000024 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2334 1689. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3530 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941588 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 0.000020227 -0.000001589 0.000018716 2 9 0.000001715 -0.000002089 0.000000143 3 9 -0.000014892 0.000000644 -0.000007324 4 8 -0.000020320 0.000009805 0.000007700 5 7 -0.000014035 0.000016963 -0.000003967 6 7 -0.000016197 -0.000009086 -0.000001885 7 7 -0.000016855 0.000001654 0.000018018 8 7 -0.000004738 0.000017889 0.000010712 9 7 0.000001647 0.000001687 0.000002212 10 6 -0.000000106 -0.000007975 -0.000003828 11 6 0.000005731 0.000004904 -0.000005134 12 6 0.000001670 -0.000013436 -0.000003867 13 6 0.000007777 -0.000001762 0.000032063 14 6 -0.000003284 0.000021460 0.000013640 15 6 -0.000001035 0.000003225 -0.000034267 16 6 0.000030073 0.000008350 -0.000017152 17 6 0.000000158 0.000003552 -0.000000459 18 6 0.000033612 0.000011331 0.000007912 19 6 -0.000035021 -0.000001958 -0.000026492 20 6 0.000009009 0.000007315 -0.000009385 21 6 0.000015473 -0.000021605 0.000004606 22 6 -0.000019619 -0.000009336 -0.000014909 23 6 0.000017491 -0.000005823 0.000036601 24 6 -0.000018531 -0.000003268 -0.000010466 25 6 0.000017332 -0.000008084 -0.000020789 26 6 -0.000015241 -0.000003360 -0.000006569 27 6 -0.000000211 -0.000009678 0.000037408 28 6 0.000011258 0.000007816 -0.000024181 29 6 0.000008229 0.000006737 -0.000011700 30 6 -0.000003817 -0.000005211 0.000021192 31 6 0.000005363 0.000005910 -0.000010241 32 1 -0.000003233 -0.000009585 -0.000003653 33 1 -0.000001846 0.000002385 0.000004780 34 1 0.000000484 -0.000006494 0.000005043 35 1 -0.000001349 -0.000002118 -0.000004320 36 1 -0.000004571 -0.000001543 -0.000006096 37 1 0.000004998 -0.000002950 -0.000005896 38 1 0.000011102 -0.000002172 0.000001797 39 1 -0.000006051 0.000001893 -0.000005059 40 1 0.000006266 -0.000000115 0.000000759 41 1 0.000003073 0.000003479 0.000003510 42 1 -0.000001087 -0.000009565 0.000003392 43 1 -0.000003301 -0.000003853 0.000000948 44 1 -0.000003457 0.000004642 0.000007924 45 1 0.000001766 -0.000002586 0.000000351 46 1 -0.000003665 0.000002930 -0.000005218 47 1 -0.000003001 -0.000001459 -0.000002852 48 1 0.000001009 0.000002127 0.000006281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037408 RMS 0.000011905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023751 RMS 0.000005999 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.89D-08 DEPred=-4.89D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00024 0.00221 0.00254 0.00359 0.00491 Eigenvalues --- 0.00729 0.00972 0.01287 0.01443 0.01493 Eigenvalues --- 0.01780 0.01802 0.01861 0.02012 0.02051 Eigenvalues --- 0.02062 0.02126 0.02132 0.02159 0.02170 Eigenvalues --- 0.02172 0.02175 0.02190 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02282 Eigenvalues --- 0.02455 0.02474 0.02506 0.02923 0.03802 Eigenvalues --- 0.04090 0.04848 0.04957 0.05076 0.05400 Eigenvalues --- 0.05593 0.05655 0.05686 0.05929 0.06130 Eigenvalues --- 0.06785 0.08022 0.08869 0.09378 0.12751 Eigenvalues --- 0.14978 0.15452 0.15938 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16030 Eigenvalues --- 0.16065 0.16131 0.16204 0.16449 0.17145 Eigenvalues --- 0.17698 0.18919 0.19829 0.21362 0.22022 Eigenvalues --- 0.22463 0.22793 0.23480 0.23685 0.23994 Eigenvalues --- 0.24395 0.24536 0.24827 0.24989 0.25001 Eigenvalues --- 0.25039 0.25554 0.25845 0.26235 0.26409 Eigenvalues --- 0.27344 0.27914 0.29064 0.29514 0.31210 Eigenvalues --- 0.31934 0.32829 0.33551 0.34096 0.34449 Eigenvalues --- 0.34480 0.34508 0.34646 0.34821 0.35177 Eigenvalues --- 0.35400 0.35405 0.35454 0.35481 0.35517 Eigenvalues --- 0.35569 0.35638 0.35882 0.36065 0.36118 Eigenvalues --- 0.37107 0.40774 0.41523 0.41610 0.42335 Eigenvalues --- 0.42620 0.43021 0.44422 0.45401 0.46327 Eigenvalues --- 0.46536 0.46724 0.47386 0.47520 0.47584 Eigenvalues --- 0.48054 0.48399 0.49309 0.52003 0.52565 Eigenvalues --- 0.52837 0.53948 0.55955 0.57418 0.61805 Eigenvalues --- 0.64111 0.71410 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.53803671D-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: 0.97146 0.09250 0.19255 -0.25651 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139390 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30682 0.00002 -0.00000 0.00008 0.00008 3.30689 R2 3.23529 -0.00002 0.00001 -0.00006 -0.00005 3.23524 R3 2.55513 0.00000 0.00000 0.00001 0.00001 2.55514 R4 2.53416 0.00002 -0.00003 0.00002 -0.00000 2.53416 R5 2.65693 -0.00001 -0.00000 -0.00003 -0.00003 2.65690 R6 1.84694 -0.00001 -0.00000 -0.00001 -0.00001 1.84693 R7 2.55388 -0.00001 -0.00000 -0.00003 -0.00003 2.55385 R8 2.73974 0.00001 -0.00003 0.00004 0.00001 2.73975 R9 2.53610 -0.00002 0.00002 -0.00002 -0.00000 2.53610 R10 2.45484 -0.00001 0.00001 -0.00002 -0.00001 2.45483 R11 2.60324 0.00002 -0.00000 0.00004 0.00004 2.60328 R12 2.50145 -0.00001 0.00001 -0.00002 -0.00001 2.50143 R13 2.50284 0.00002 -0.00001 0.00003 0.00001 2.50286 R14 2.55779 0.00001 -0.00000 0.00003 0.00003 2.55782 R15 2.19851 0.00000 0.00000 0.00001 0.00001 2.19852 R16 2.95197 -0.00001 0.00003 -0.00002 0.00001 2.95198 R17 2.92393 -0.00001 0.00001 -0.00002 -0.00001 2.92392 R18 2.90098 -0.00002 0.00001 -0.00005 -0.00004 2.90094 R19 2.89353 -0.00001 0.00000 -0.00004 -0.00004 2.89349 R20 2.84578 -0.00001 0.00000 -0.00002 -0.00002 2.84577 R21 2.06763 0.00000 -0.00000 0.00001 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00001 0.00001 -0.00000 2.05944 R24 2.63808 -0.00002 0.00001 -0.00005 -0.00004 2.63804 R25 2.64007 0.00000 0.00000 0.00002 0.00002 2.64010 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06541 0.00001 -0.00001 0.00001 0.00000 2.06541 R28 2.06567 0.00000 -0.00001 0.00001 0.00000 2.06568 R29 2.61784 0.00002 -0.00002 0.00004 0.00002 2.61786 R30 2.63015 -0.00001 0.00000 -0.00002 -0.00002 2.63013 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59610 -0.00000 0.00000 -0.00001 -0.00001 2.59609 R33 2.77849 -0.00002 0.00002 -0.00004 -0.00002 2.77847 R34 2.62136 -0.00002 0.00002 -0.00005 -0.00002 2.62134 R35 2.04742 -0.00000 0.00000 -0.00001 -0.00000 2.04741 R36 2.61966 0.00001 -0.00000 0.00003 0.00002 2.61969 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04876 R38 2.04306 0.00000 -0.00000 0.00000 -0.00000 2.04306 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R40 2.65276 -0.00001 0.00001 0.00000 0.00001 2.65277 R41 2.65175 -0.00002 0.00001 -0.00003 -0.00002 2.65173 R42 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61716 0.00001 -0.00001 0.00003 0.00002 2.61718 R44 2.05010 0.00000 -0.00001 -0.00000 -0.00001 2.05010 R45 2.61887 0.00001 -0.00001 0.00002 0.00001 2.61888 R46 2.04853 0.00001 -0.00001 0.00001 0.00000 2.04853 R47 2.65184 -0.00002 0.00001 -0.00003 -0.00002 2.65182 R48 2.04985 -0.00000 0.00000 -0.00001 -0.00001 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05012 -0.00001 0.00000 -0.00002 -0.00001 2.05011 R51 2.69959 0.00001 -0.00001 0.00001 -0.00000 2.69959 A1 1.56320 -0.00000 -0.00000 -0.00002 -0.00002 1.56318 A2 1.86953 0.00001 -0.00003 0.00005 0.00002 1.86955 A3 2.09794 -0.00000 0.00001 0.00001 0.00002 2.09796 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27459 -0.00000 -0.00002 -0.00000 -0.00002 2.27457 A6 1.95683 0.00000 -0.00001 0.00001 0.00000 1.95684 A7 1.79358 0.00001 -0.00001 0.00001 0.00000 1.79358 A8 1.79181 -0.00000 -0.00001 -0.00003 -0.00004 1.79178 A9 1.87349 -0.00000 -0.00001 -0.00000 -0.00001 1.87348 A10 1.90485 -0.00000 -0.00003 0.00004 0.00000 1.90485 A11 1.93154 0.00000 0.00001 -0.00000 0.00001 1.93155 A12 1.91900 0.00001 0.00000 0.00001 0.00002 1.91902 A13 1.90846 -0.00000 -0.00000 -0.00001 -0.00001 1.90845 A14 1.92581 -0.00001 0.00003 -0.00004 -0.00001 1.92580 A15 1.94261 -0.00000 0.00001 -0.00001 0.00000 1.94261 A16 1.97257 0.00000 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0.00013 0.00000 -0.00000 -0.00001 -0.00001 0.00012 D96 -3.13992 -0.00000 0.00001 -0.00001 -0.00000 -3.13992 D97 3.14086 -0.00000 0.00001 0.00000 0.00001 3.14088 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 0.00001 -0.00001 -0.00000 -0.00213 D100 3.13791 -0.00000 -0.00000 -0.00001 -0.00001 3.13790 D101 -3.14062 -0.00000 -0.00011 -0.00001 -0.00012 -3.14074 D102 0.00281 -0.00000 -0.00024 -0.00001 -0.00025 0.00256 D103 0.00058 -0.00000 -0.00008 -0.00001 -0.00010 0.00048 D104 -3.13917 -0.00000 -0.00021 -0.00002 -0.00023 -3.13940 D105 3.14090 0.00000 0.00010 0.00000 0.00011 3.14101 D106 0.00038 0.00000 0.00007 0.00001 0.00008 0.00046 D107 -0.00031 0.00000 0.00007 0.00001 0.00008 -0.00022 D108 -3.14083 0.00000 0.00004 0.00002 0.00006 -3.14077 D109 -0.00045 -0.00000 0.00004 0.00001 0.00004 -0.00041 D110 -3.14115 0.00000 -0.00002 0.00001 -0.00001 -3.14116 D111 3.13933 -0.00000 0.00016 0.00001 0.00017 3.13950 D112 -0.00136 0.00000 0.00011 0.00001 0.00012 -0.00125 D113 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00010 D114 -3.14124 -0.00000 -0.00004 0.00000 -0.00004 -3.14128 D115 3.14042 -0.00000 0.00002 -0.00000 0.00001 3.14043 D116 -0.00073 -0.00000 -0.00001 -0.00001 -0.00001 -0.00075 D117 0.00005 0.00000 0.00002 0.00001 0.00003 0.00007 D118 -3.14143 0.00000 -0.00000 0.00001 0.00001 -3.14142 D119 3.14075 0.00000 0.00008 0.00000 0.00008 3.14083 D120 -0.00073 0.00000 0.00005 0.00001 0.00007 -0.00066 D121 0.00022 -0.00000 -0.00003 -0.00001 -0.00004 0.00018 D122 -3.14149 -0.00000 -0.00001 -0.00002 -0.00003 -3.14151 D123 3.14137 -0.00000 -0.00001 -0.00001 -0.00002 3.14136 D124 -0.00034 -0.00000 0.00002 -0.00002 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.009103 0.000006 NO RMS Displacement 0.001394 0.000004 NO Predicted change in Energy=-2.082528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751529 -1.715929 2.562800 2 9 0 -3.569194 -1.141434 1.732390 3 9 0 -7.010485 -1.111666 -1.437553 4 8 0 -0.873318 0.289263 -1.258913 5 7 0 -2.129778 2.040760 0.729900 6 7 0 1.550026 -1.017986 0.230211 7 7 0 -1.822593 2.742680 -0.383353 8 7 0 -3.483700 3.761758 0.749856 9 7 0 8.659800 0.932336 -1.670271 10 6 0 -1.561106 -0.210182 -0.138978 11 6 0 -0.886909 -1.562694 0.256478 12 6 0 -1.437438 0.801612 1.025078 13 6 0 -3.038129 -0.457688 -0.476184 14 6 0 -0.805648 -2.514552 -0.940120 15 6 0 0.478259 -1.383952 0.866515 16 6 0 -3.968997 -0.906753 0.462228 17 6 0 -3.519277 -0.243198 -1.770139 18 6 0 2.652001 -0.969205 1.055460 19 6 0 -5.304242 -1.133911 0.171342 20 6 0 -4.851001 -0.457120 -2.113460 21 6 0 -3.121052 2.660085 1.389374 22 6 0 2.404231 -1.317315 2.361116 23 6 0 -5.722504 -0.899447 -1.130302 24 6 0 3.948579 -0.565647 0.491702 25 6 0 -2.664820 3.762367 -0.327874 26 6 0 5.114027 -0.524720 1.273155 27 6 0 4.032827 -0.209662 -0.863010 28 6 0 6.325772 -0.140762 0.723300 29 6 0 5.239619 0.175944 -1.424747 30 6 0 6.396074 0.212858 -0.632877 31 6 0 7.643725 0.609374 -1.204650 32 1 0 -1.527419 -2.011943 1.021378 33 1 0 -0.379334 1.026375 1.181553 34 1 0 -1.858485 0.401744 1.947311 35 1 0 -0.152095 -2.101899 -1.710057 36 1 0 -1.797139 -2.678438 -1.369851 37 1 0 -0.404844 -3.480659 -0.622504 38 1 0 -1.072011 1.244497 -1.316078 39 1 0 -2.815443 0.094352 -2.522432 40 1 0 -5.989268 -1.481068 0.935589 41 1 0 -5.210881 -0.287125 -3.121919 42 1 0 -3.534276 2.283837 2.314873 43 1 0 3.087418 -1.362569 3.197111 44 1 0 -2.679171 4.528363 -1.091197 45 1 0 5.081708 -0.796068 2.323039 46 1 0 3.133962 -0.239783 -1.468208 47 1 0 7.219813 -0.113347 1.336956 48 1 0 5.292783 0.449331 -2.473259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437147 0.000000 3 F 8.753103 4.678880 0.000000 4 O 4.611552 4.273469 6.297565 0.000000 5 N 5.076826 3.633629 6.201365 2.932885 0.000000 6 N 2.562360 5.336496 8.721958 3.130333 4.811088 7 N 5.931704 4.755347 6.548400 2.772541 1.351439 8 N 7.157443 5.001398 6.401034 4.786175 2.189826 9 N 9.352697 12.861839 15.804744 9.563634 11.108754 10 C 3.862014 2.898563 5.674038 1.405970 2.478927 11 C 2.833210 3.090376 6.369564 2.392977 3.841058 12 C 3.673443 2.969866 6.386238 2.407769 1.449811 13 C 5.017978 2.372201 4.139025 2.420126 2.919243 14 C 3.915743 4.082272 6.380872 2.822691 5.029229 15 C 1.749933 4.146134 7.839908 3.023880 4.306875 16 C 5.229774 1.352121 3.591908 3.738450 3.484566 17 C 6.259639 3.616218 3.612946 2.746992 3.660241 18 C 2.538004 6.260285 9.979932 4.400902 5.659619 19 C 6.536833 2.333950 2.345272 4.868690 4.524129 20 C 7.405427 4.111190 2.355557 4.136339 4.661454 21 C 5.960144 3.843181 6.111080 4.205536 1.342048 22 C 1.712014 6.008996 10.154263 5.140820 5.873225 23 C 7.497916 3.590308 1.341020 4.994414 5.001284 24 C 3.979160 7.641187 11.140971 5.200597 6.617894 25 C 7.073837 5.395354 6.623623 4.017309 2.090236 26 C 4.702504 8.717198 12.437693 6.551506 7.703864 27 C 4.977140 8.086718 11.094974 4.947315 6.751257 28 C 6.077589 9.996497 13.545024 7.479370 8.732434 29 C 6.294653 9.449771 12.317595 6.116236 7.901143 30 C 6.767086 10.331270 13.495839 7.296699 8.825449 31 C 8.191647 11.722674 14.756764 8.523229 10.065422 32 H 2.767166 2.330702 6.076253 3.305014 4.107578 33 H 3.272144 3.895898 7.443325 2.596772 2.072926 34 H 3.416949 2.313896 6.347505 3.356051 2.059627 35 H 4.384383 4.944644 6.934864 2.537981 5.198678 36 H 4.784127 3.889275 5.444110 3.110144 5.175947 37 H 3.820684 4.585914 7.064766 3.851856 5.940577 38 H 5.209137 4.606706 6.389971 0.977353 2.436992 39 H 6.469930 4.494310 4.497757 2.325150 3.851792 40 H 6.938395 2.570409 2.609817 5.841477 5.228885 41 H 8.361091 5.195123 2.599140 4.755782 5.454242 42 H 5.867514 3.474620 6.139558 4.881698 2.131628 43 H 2.446138 6.819442 11.113537 6.186447 6.699919 44 H 8.007034 6.396201 7.119703 4.610771 3.131517 45 H 4.433292 8.677917 12.667391 7.033538 7.911461 46 H 4.909584 7.482587 10.181892 4.047467 6.143250 47 H 6.775667 10.845091 14.532581 8.508784 9.613717 48 H 7.118513 9.937437 12.445071 6.286578 8.239375 6 7 8 9 10 6 N 0.000000 7 N 5.088578 0.000000 8 N 6.960918 2.254320 0.000000 9 N 7.613440 10.715132 12.701466 0.000000 10 C 3.235427 2.974473 4.501412 10.397938 0.000000 11 C 2.497208 4.452093 5.944454 10.053715 1.562118 12 C 3.587157 2.428943 3.609072 10.451613 1.547271 13 C 4.675906 3.424690 4.416496 11.840589 1.535111 14 C 3.026316 5.383554 7.029939 10.099944 2.553950 15 C 1.299038 4.887246 6.495311 8.873449 2.558859 16 C 5.525018 4.317455 4.702472 12.938946 2.577712 17 C 5.504501 3.703698 4.731947 12.236085 2.548767 18 C 1.377594 5.989179 7.753853 6.865793 4.444442 19 C 6.855501 5.239993 5.255153 14.235708 3.867899 20 C 6.839628 4.733207 5.278923 13.589288 3.844863 21 C 6.057296 2.198950 1.324455 12.293699 3.606623 22 C 2.315171 6.471608 7.941088 7.774648 4.816649 23 C 7.399644 5.388165 5.502188 14.508537 4.333018 24 C 2.454800 6.709483 8.604176 5.395710 5.557043 25 C 6.397512 1.323702 1.353538 11.749814 4.127350 26 C 3.746084 7.844528 9.621260 4.833144 6.830113 27 C 2.830692 6.575130 8.652843 4.833706 5.640594 28 C 4.880615 8.714055 10.557277 3.511183 7.934178 29 C 4.216332 7.586005 9.679011 3.511417 6.931966 30 C 5.073862 8.602833 10.588511 2.591967 7.983708 31 C 6.468408 9.738414 11.729331 1.163407 9.302486 32 H 3.329348 4.966572 6.102163 10.940438 2.143339 33 H 2.967641 2.734525 4.160021 9.478802 2.160893 34 H 4.072101 3.303523 3.919811 11.135652 2.194423 35 H 2.799415 5.293454 7.178666 9.319745 2.834113 36 H 4.064580 5.510204 6.986685 11.066866 2.768221 37 H 3.257821 6.387265 7.988450 10.136079 3.502393 38 H 3.792745 1.917785 4.052275 9.743256 1.934133 39 H 5.279362 3.546132 4.960273 11.537313 2.710528 40 H 7.586366 6.077897 5.813742 15.073494 4.730588 41 H 7.581609 5.306596 5.862359 13.999648 4.714310 42 H 6.410770 3.228129 2.153158 12.899745 4.016829 43 H 3.359286 7.333553 8.684894 7.746576 5.836630 44 H 7.098888 2.103196 2.150448 11.909618 4.960908 45 H 4.111199 8.216852 9.829288 5.633529 7.108570 46 H 2.449303 5.885527 8.045222 5.652395 4.879692 47 H 5.847200 9.637503 11.398523 3.494342 8.904622 48 H 4.844585 7.762457 9.919037 3.494980 7.270462 11 12 13 14 15 11 C 0.000000 12 C 2.546325 0.000000 13 C 2.526970 2.530185 0.000000 14 C 1.531171 3.906163 3.070813 0.000000 15 C 1.505914 2.910623 3.876311 2.488092 0.000000 16 C 3.157825 3.105496 1.395991 3.815544 4.491019 17 C 3.574578 3.638533 1.397079 3.634798 4.922759 18 C 3.676206 4.456482 5.914826 4.280862 2.221007 19 C 4.438911 4.407640 2.451905 4.835169 5.829503 20 C 4.748992 4.804918 2.442781 4.687711 6.175782 21 C 4.909858 2.534006 3.634238 6.128988 5.438994 22 C 3.914245 4.586204 6.197460 4.757610 2.438778 23 C 5.074055 5.089308 2.798015 5.178822 6.532341 24 C 4.942811 5.582389 7.054257 5.333950 3.585140 25 C 5.644352 3.478939 4.239130 6.575034 6.147366 26 C 6.174322 6.688975 8.338005 6.625750 4.732228 27 C 5.223768 5.874636 7.085871 5.359972 4.123732 28 C 7.366314 7.826019 9.445731 7.697987 5.979920 29 C 6.586633 7.139762 8.355979 6.634673 5.509420 30 C 7.548866 8.028658 9.459300 7.707007 6.310191 31 C 8.923256 9.352870 10.759707 9.012259 7.720556 32 H 1.094142 2.814996 2.634510 2.149660 2.107391 33 H 2.795831 1.092971 3.466947 4.149867 2.577671 34 H 2.768012 1.089811 2.829048 4.236804 3.133241 35 H 2.167478 4.190878 3.543314 1.090971 2.748003 36 H 2.172176 4.239790 2.696373 1.092969 3.443031 37 H 2.164160 4.703044 4.011727 1.093109 2.719049 38 H 3.222967 2.410538 2.732851 3.787181 3.751772 39 H 3.766615 3.870910 2.131073 3.653679 4.951648 40 H 5.148002 5.092916 3.427773 5.608590 6.468625 41 H 5.633593 5.711550 3.427807 5.397013 7.033985 42 H 5.103071 2.873550 3.943617 6.408192 5.625909 43 H 4.947994 5.465870 7.199599 5.796525 3.498549 44 H 6.490717 4.461972 5.036646 7.289415 6.982655 45 H 6.362608 6.836414 8.595458 6.947112 4.864033 46 H 4.570782 5.310243 6.255102 4.579736 3.716560 47 H 8.305841 8.711052 10.422640 8.680950 6.876359 48 H 7.048993 7.593309 8.614818 6.951689 6.139598 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.647815 6.826110 0.000000 19 C 1.385314 2.783670 8.006910 0.000000 20 C 2.759396 1.391805 8.160841 2.425653 0.000000 21 C 3.781658 4.309311 6.827254 4.543603 4.997953 22 C 6.662760 7.301297 1.373794 8.015566 8.567389 23 C 2.368753 2.386265 8.655331 1.387153 1.386279 24 C 7.924975 7.809530 1.470304 9.275788 9.177758 25 C 4.911804 4.342209 7.250516 5.584739 5.076591 26 C 9.127150 9.158320 2.511280 10.494066 10.524994 27 C 8.140724 7.606463 2.482762 9.439543 8.974812 28 C 10.326528 10.156412 3.780640 11.685385 11.535490 29 C 9.462110 8.775718 3.762786 10.744125 10.133889 30 C 10.482723 9.990772 4.273854 11.804997 11.363876 31 C 11.829305 11.209785 5.702395 13.137057 12.573048 32 H 2.737773 3.858565 4.307670 3.969622 4.826063 33 H 4.140059 4.492609 3.631423 5.471935 5.749232 34 H 2.893424 4.122332 4.797852 4.169598 5.116900 35 H 4.551477 3.846596 4.098053 5.569676 4.994773 36 H 3.348485 3.009382 5.347753 4.130449 3.848802 37 H 4.528226 4.636584 4.297356 5.490129 5.579700 38 H 4.022782 2.899744 4.938920 5.077502 4.220436 39 H 3.352774 1.084097 6.620077 3.867709 2.148226 40 H 2.152998 3.867059 8.657246 1.083444 3.411865 41 H 3.843478 2.165817 8.929762 3.401666 1.084160 42 H 3.714988 4.803484 7.102002 4.405509 5.371847 43 H 7.581580 8.341162 2.220584 8.923425 9.593774 44 H 5.798040 4.892294 7.953162 6.367602 5.533255 45 H 9.240679 9.541316 2.745944 10.611876 10.883755 46 H 7.390769 6.660087 2.670813 8.642389 8.013939 47 H 11.250961 11.180293 4.655818 12.619516 12.558985 48 H 9.810027 8.867151 4.630100 11.036191 10.190557 21 22 23 24 25 21 C 0.000000 22 C 6.876972 0.000000 23 C 5.078049 8.854854 0.000000 24 C 7.822457 2.538646 9.811838 0.000000 25 C 2.090960 7.663493 5.632569 7.946097 0.000000 26 C 8.830233 3.025699 11.106188 1.403785 9.025125 27 C 8.030359 3.778122 9.783339 1.403234 7.805246 28 C 9.875772 4.409671 12.213615 2.425946 9.857491 29 C 9.164664 4.960041 11.018680 2.426833 8.749041 30 C 10.032652 5.219218 12.179679 2.803744 9.736110 31 C 11.261208 6.624131 13.451325 4.232304 10.815554 32 H 4.950044 4.211327 4.844184 5.688486 6.037949 33 H 3.198315 3.825243 6.132122 4.662752 3.871365 34 H 2.646785 4.614883 5.108370 6.064374 4.137684 35 H 6.410747 4.870813 5.728129 4.901361 6.527928 36 H 6.153527 5.781373 4.316327 6.398636 6.581987 37 H 7.009577 4.633891 5.932792 5.356401 7.593137 38 H 3.677217 5.671763 5.124265 5.634804 3.138990 39 H 4.688135 7.286072 3.372931 7.434554 4.277044 40 H 5.057838 8.515267 2.162719 9.989786 6.335764 41 H 5.779723 9.440068 2.145515 9.850458 5.539630 42 H 1.081140 6.945236 5.175990 8.211980 3.150574 43 H 7.615429 1.080593 9.826276 2.948884 8.472233 44 H 3.136711 8.481238 6.222903 8.507736 1.081489 45 H 8.949972 2.728009 11.343159 2.165842 9.370986 46 H 7.463258 4.044417 8.887425 2.147333 7.137468 47 H 10.706455 5.068360 13.198821 3.408813 10.747037 48 H 9.518403 5.902199 11.178519 3.409995 8.882699 26 27 28 29 30 26 C 0.000000 27 C 2.414840 0.000000 28 C 1.384952 2.789036 0.000000 29 C 2.790229 1.385853 2.427784 0.000000 30 C 2.412597 2.411725 1.403284 1.402072 0.000000 31 C 3.718207 3.718350 2.452895 2.452760 1.428560 32 H 6.810581 6.141291 8.078537 7.520849 8.394524 33 H 5.708879 5.017488 6.821338 6.252093 7.061170 34 H 7.066027 6.555858 8.293043 7.861605 8.650479 35 H 6.254525 4.670291 7.192360 5.860081 7.028294 36 H 7.706373 6.351397 8.763718 7.593845 8.719602 37 H 6.541332 5.518168 7.633301 6.773057 7.739163 38 H 6.935512 5.327215 7.797769 6.402366 7.569897 39 H 8.812844 7.053007 9.703188 8.129920 9.404068 40 H 11.149516 10.261278 12.389580 11.593308 12.598657 41 H 11.223940 9.516029 12.161475 10.597536 11.881359 42 H 9.152394 8.577734 10.277759 9.767764 10.563618 43 H 2.917317 4.325225 4.254349 5.325463 5.300753 44 H 9.584245 8.218995 10.304471 9.042237 10.059509 45 H 1.084864 3.405133 2.129856 3.875002 3.388647 46 H 3.393659 1.084034 3.873004 2.146744 3.397651 47 H 2.146541 3.873759 1.084728 3.410551 2.159907 48 H 3.875094 2.148177 3.410757 1.084871 2.158744 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.380772 3.251942 0.000000 34 H 10.013489 2.606309 1.778886 0.000000 35 H 8.269295 3.059468 4.266046 4.749352 0.000000 36 H 9.998346 2.496985 4.716510 4.527124 1.776037 37 H 9.046918 2.473792 4.854752 4.877507 1.774157 38 H 8.739557 4.034290 2.601064 3.460994 3.492826 39 H 10.554431 4.319036 4.530209 4.581361 3.546393 40 H 13.957402 4.494139 6.149725 4.651014 6.438748 41 H 13.027683 5.806014 6.602196 6.116388 5.556804 42 H 11.838014 4.914706 3.580403 2.546694 6.846452 43 H 6.635058 5.143172 4.667751 5.397847 5.926327 44 H 11.042352 6.968868 4.766399 5.189898 7.122464 45 H 4.580806 6.844942 5.869180 7.052815 6.735262 46 H 4.596574 5.573783 4.579044 6.082915 3.784724 47 H 2.676151 8.956468 7.685711 9.113361 8.220928 48 H 2.676175 8.048944 6.772263 8.407398 6.061184 36 37 38 39 40 36 H 0.000000 37 H 1.772166 0.000000 38 H 3.989752 4.822163 0.000000 39 H 3.170765 4.711838 2.411987 0.000000 40 H 4.931804 6.132847 6.056246 4.951063 0.000000 41 H 4.521256 6.288380 4.768351 2.498606 4.300554 42 H 6.420203 7.186859 4.508523 5.358179 4.701480 43 H 6.815244 5.592106 6.668322 8.347429 9.354932 44 H 7.265921 8.338865 3.662965 4.661272 7.153871 45 H 8.031145 6.781261 7.434739 9.307870 11.178585 46 H 5.502043 4.872540 4.462784 6.051319 9.515900 47 H 9.757660 8.562340 8.811168 10.753808 13.285766 48 H 7.827352 7.164710 6.517819 8.116142 11.942837 41 42 43 44 45 41 H 0.000000 42 H 6.243361 0.000000 43 H 10.485632 7.610614 0.000000 44 H 5.807092 4.167783 9.292267 0.000000 45 H 11.655212 9.149922 2.249915 10.011884 0.000000 46 H 8.507256 8.071292 4.798752 7.527939 4.298456 47 H 13.207343 11.061340 4.700790 11.199611 2.451522 48 H 10.549411 10.208261 6.348206 9.060941 4.959843 46 47 48 46 H 0.000000 47 H 4.957733 0.000000 48 H 2.479014 4.306715 0.000000 Symmetry turned off 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 0.0623118 0.0595003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3446775769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000006 -0.000055 -0.000044 Rot= 1.000000 -0.000014 -0.000003 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3025 262. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941591 A.U. after 7 cycles NFock= 7 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 0.000007173 -0.000001089 0.000001665 2 9 0.000000423 -0.000001429 0.000000377 3 9 -0.000014699 0.000000688 -0.000005716 4 8 -0.000011743 0.000003855 0.000001669 5 7 -0.000018647 0.000013566 0.000010880 6 7 -0.000011218 -0.000006812 0.000005194 7 7 -0.000013711 0.000007954 0.000011172 8 7 0.000005028 -0.000001345 -0.000001581 9 7 -0.000008432 -0.000000684 0.000006154 10 6 0.000003683 -0.000012808 0.000004033 11 6 0.000004046 0.000008283 -0.000006552 12 6 0.000001451 -0.000010887 -0.000009864 13 6 0.000000691 0.000000386 0.000009778 14 6 -0.000002958 0.000010646 0.000005692 15 6 0.000000478 0.000002858 -0.000017367 16 6 0.000021697 0.000002854 -0.000004010 17 6 0.000002290 0.000005093 0.000002623 18 6 0.000018174 0.000006896 0.000003475 19 6 -0.000028415 -0.000000531 -0.000022302 20 6 -0.000000244 0.000003113 -0.000004486 21 6 0.000015782 -0.000019028 0.000009734 22 6 -0.000006147 -0.000006117 -0.000006792 23 6 0.000021788 -0.000002245 0.000024746 24 6 -0.000007867 -0.000003094 -0.000006190 25 6 0.000010885 0.000006361 -0.000014177 26 6 -0.000007958 -0.000000745 -0.000009296 27 6 -0.000000888 -0.000005504 0.000022451 28 6 -0.000001776 0.000003545 -0.000017703 29 6 0.000006019 0.000003605 -0.000001023 30 6 -0.000002720 -0.000002921 0.000013755 31 6 0.000016149 0.000008066 -0.000014263 32 1 -0.000000028 -0.000009247 -0.000000871 33 1 -0.000000498 0.000002155 0.000004216 34 1 -0.000001291 -0.000006074 0.000004844 35 1 -0.000001519 0.000000097 -0.000002284 36 1 -0.000003233 -0.000000999 -0.000005627 37 1 0.000003436 -0.000002493 -0.000006493 38 1 0.000007207 0.000003244 0.000000699 39 1 -0.000002684 0.000002404 -0.000001687 40 1 0.000005584 -0.000000876 0.000001226 41 1 0.000001964 0.000003563 0.000002804 42 1 -0.000002347 -0.000005792 0.000005811 43 1 0.000002049 -0.000002888 -0.000000686 44 1 -0.000002927 0.000004397 0.000006288 45 1 -0.000002068 -0.000004746 0.000002988 46 1 -0.000002066 0.000002994 -0.000004438 47 1 -0.000000242 -0.000001128 -0.000001175 48 1 0.000000328 0.000002861 0.000002313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028415 RMS 0.000008346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017951 RMS 0.000004361 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.39D-08 DEPred=-2.08D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.85D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00026 0.00224 0.00273 0.00347 0.00490 Eigenvalues --- 0.00671 0.00979 0.01287 0.01414 0.01496 Eigenvalues --- 0.01784 0.01793 0.01831 0.02008 0.02052 Eigenvalues --- 0.02061 0.02126 0.02132 0.02159 0.02168 Eigenvalues --- 0.02172 0.02173 0.02186 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02280 Eigenvalues --- 0.02463 0.02469 0.02505 0.02918 0.03836 Eigenvalues --- 0.04279 0.04857 0.04964 0.05106 0.05418 Eigenvalues --- 0.05597 0.05658 0.05685 0.05931 0.06162 Eigenvalues --- 0.06761 0.08072 0.08861 0.09328 0.12635 Eigenvalues --- 0.14710 0.15568 0.15939 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16072 0.16134 0.16226 0.16498 0.17131 Eigenvalues --- 0.17838 0.18956 0.20077 0.21919 0.22002 Eigenvalues --- 0.22558 0.22809 0.23422 0.23872 0.24025 Eigenvalues --- 0.24418 0.24474 0.24785 0.24935 0.25003 Eigenvalues --- 0.25066 0.25631 0.25839 0.26152 0.26430 Eigenvalues --- 0.27374 0.27850 0.28723 0.29409 0.31523 Eigenvalues --- 0.31837 0.32878 0.33840 0.34203 0.34445 Eigenvalues --- 0.34478 0.34501 0.34614 0.34824 0.35183 Eigenvalues --- 0.35399 0.35404 0.35475 0.35480 0.35537 Eigenvalues --- 0.35590 0.35628 0.35867 0.35906 0.36077 Eigenvalues --- 0.37449 0.40976 0.41493 0.41894 0.42494 Eigenvalues --- 0.42774 0.43286 0.44430 0.45449 0.46165 Eigenvalues --- 0.46397 0.46697 0.47332 0.47523 0.47554 Eigenvalues --- 0.48107 0.48506 0.49138 0.50093 0.52536 Eigenvalues --- 0.53040 0.53709 0.55558 0.57014 0.61994 Eigenvalues --- 0.64017 0.70190 1.28060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.18199975D-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: 1.55303 -0.43049 -0.07834 -0.04420 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103846 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30689 0.00001 0.00005 -0.00000 0.00005 3.30695 R2 3.23524 -0.00001 -0.00003 -0.00001 -0.00004 3.23520 R3 2.55514 0.00000 0.00001 -0.00000 0.00000 2.55514 R4 2.53416 0.00002 -0.00001 0.00003 0.00002 2.53418 R5 2.65690 -0.00000 -0.00002 0.00001 -0.00001 2.65689 R6 1.84693 0.00000 -0.00001 0.00000 -0.00001 1.84692 R7 2.55385 0.00001 -0.00002 0.00001 -0.00001 2.55384 R8 2.73975 0.00001 0.00000 0.00003 0.00003 2.73977 R9 2.53610 -0.00002 0.00000 -0.00003 -0.00002 2.53608 R10 2.45483 -0.00001 -0.00000 -0.00001 -0.00001 2.45481 R11 2.60328 0.00001 0.00002 0.00001 0.00003 2.60331 R12 2.50143 -0.00001 -0.00001 -0.00001 -0.00001 2.50142 R13 2.50286 0.00001 0.00001 0.00002 0.00002 2.50288 R14 2.55782 0.00000 0.00002 -0.00000 0.00002 2.55784 R15 2.19852 -0.00001 0.00001 -0.00001 -0.00000 2.19852 R16 2.95198 -0.00000 0.00001 -0.00002 -0.00001 2.95196 R17 2.92392 -0.00000 -0.00000 -0.00001 -0.00001 2.92391 R18 2.90094 -0.00001 -0.00003 -0.00001 -0.00004 2.90090 R19 2.89349 -0.00000 -0.00002 -0.00001 -0.00003 2.89346 R20 2.84577 -0.00000 -0.00001 -0.00001 -0.00002 2.84575 R21 2.06763 0.00000 -0.00000 0.00001 0.00001 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05944 0.00001 -0.00000 0.00001 0.00001 2.05945 R24 2.63804 -0.00001 -0.00002 -0.00001 -0.00003 2.63801 R25 2.64010 -0.00000 0.00002 -0.00000 0.00001 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06541 0.00000 -0.00000 0.00001 0.00001 2.06542 R28 2.06568 0.00000 0.00000 0.00001 0.00001 2.06568 R29 2.61786 0.00002 0.00001 0.00003 0.00003 2.61790 R30 2.63013 -0.00000 -0.00001 0.00000 -0.00001 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00001 2.59609 R33 2.77847 -0.00001 -0.00001 -0.00002 -0.00003 2.77844 R34 2.62134 -0.00002 -0.00001 -0.00003 -0.00004 2.62130 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00001 2.04741 R36 2.61969 0.00000 0.00002 0.00000 0.00002 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00001 -0.00001 2.04876 R38 2.04306 0.00000 -0.00000 0.00001 0.00000 2.04306 R39 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65277 -0.00001 0.00001 -0.00001 -0.00001 2.65276 R41 2.65173 -0.00002 -0.00001 -0.00002 -0.00003 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61718 0.00001 0.00001 0.00001 0.00002 2.61720 R44 2.05010 0.00001 -0.00001 0.00001 0.00000 2.05010 R45 2.61888 0.00001 0.00000 0.00001 0.00001 2.61890 R46 2.04853 0.00000 -0.00000 0.00001 0.00001 2.04853 R47 2.65182 -0.00001 -0.00001 -0.00002 -0.00003 2.65180 R48 2.04984 -0.00000 -0.00001 0.00000 -0.00001 2.04983 R49 2.64953 -0.00000 0.00000 -0.00001 -0.00000 2.64953 R50 2.05011 -0.00000 -0.00001 -0.00000 -0.00001 2.05010 R51 2.69959 0.00001 -0.00000 0.00002 0.00002 2.69960 A1 1.56318 0.00000 -0.00001 0.00001 -0.00001 1.56318 A2 1.86955 0.00001 0.00000 0.00004 0.00004 1.86960 A3 2.09796 -0.00000 0.00002 -0.00001 0.00001 2.09797 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27457 0.00000 -0.00002 0.00001 -0.00001 2.27456 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79358 0.00001 -0.00000 0.00002 0.00002 1.79360 A8 1.79178 0.00001 -0.00003 0.00002 -0.00000 1.79177 A9 1.87348 -0.00000 -0.00001 0.00000 -0.00001 1.87348 A10 1.90485 -0.00000 0.00000 0.00001 0.00002 1.90487 A11 1.93155 0.00000 0.00001 -0.00001 0.00000 1.93155 A12 1.91902 0.00001 0.00001 0.00002 0.00002 1.91904 A13 1.90845 0.00000 -0.00001 0.00001 0.00000 1.90845 A14 1.92580 -0.00001 0.00000 -0.00003 -0.00003 1.92576 A15 1.94261 -0.00000 0.00000 -0.00001 -0.00000 1.94261 A16 1.97256 -0.00000 -0.00002 0.00001 -0.00001 1.97254 A17 1.85441 0.00000 -0.00001 0.00003 0.00002 1.85443 A18 1.92011 0.00000 -0.00001 0.00002 0.00001 1.92012 A19 1.89880 -0.00000 -0.00000 -0.00003 -0.00003 1.89876 A20 1.87153 -0.00000 0.00004 -0.00003 0.00001 1.87155 A21 1.94719 0.00000 -0.00002 0.00003 0.00000 1.94719 A22 1.89198 -0.00000 -0.00000 -0.00003 -0.00003 1.89195 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89606 0.00000 0.00001 0.00003 0.00004 1.89610 A25 1.94532 -0.00000 0.00002 -0.00002 0.00000 1.94532 A26 1.90533 -0.00000 -0.00001 -0.00001 -0.00002 1.90531 A27 2.14812 -0.00000 0.00002 -0.00000 0.00001 2.14814 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00001 0.00000 -0.00001 2.02899 A30 1.92643 0.00000 0.00003 0.00000 0.00003 1.92646 A31 1.93086 0.00000 0.00000 0.00001 0.00001 1.93087 A32 1.91964 0.00000 -0.00001 0.00002 0.00001 1.91965 A33 1.89935 -0.00000 -0.00000 -0.00001 -0.00001 1.89934 A34 1.89621 -0.00000 -0.00002 -0.00002 -0.00004 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00001 -0.00001 1.89055 A36 1.98168 -0.00000 -0.00000 -0.00001 -0.00001 1.98167 A37 2.10799 -0.00000 0.00001 -0.00002 -0.00001 2.10797 A38 2.19315 0.00001 -0.00000 0.00003 0.00002 2.19317 A39 2.08304 -0.00000 -0.00001 0.00001 -0.00001 2.08304 A40 2.04181 -0.00000 -0.00001 -0.00000 -0.00001 2.04180 A41 2.15833 0.00000 0.00002 -0.00000 0.00002 2.15835 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05660 0.00000 0.00003 0.00001 0.00004 2.05664 A44 2.09196 -0.00000 -0.00003 -0.00001 -0.00003 2.09193 A45 1.99994 -0.00000 -0.00001 -0.00000 -0.00002 1.99993 A46 2.07766 0.00000 0.00001 0.00001 0.00002 2.07768 A47 2.20558 -0.00000 0.00001 -0.00001 0.00000 2.20558 A48 2.04873 -0.00000 -0.00000 -0.00001 -0.00001 2.04872 A49 2.11045 -0.00000 0.00000 -0.00003 -0.00003 2.11042 A50 2.12400 0.00001 0.00000 0.00004 0.00004 2.12404 A51 2.06647 0.00000 0.00001 -0.00000 0.00001 2.06648 A52 2.12112 -0.00000 -0.00001 -0.00001 -0.00001 2.12111 A53 2.09559 0.00000 -0.00000 0.00001 0.00001 2.09560 A54 1.92711 -0.00001 0.00001 -0.00001 0.00000 1.92712 A55 2.14405 0.00000 -0.00003 0.00002 -0.00002 2.14403 A56 2.21200 0.00000 0.00002 -0.00000 0.00002 2.21202 A57 1.92311 0.00000 0.00003 -0.00000 0.00003 1.92314 A58 2.10533 0.00000 -0.00004 0.00000 -0.00004 2.10529 A59 2.25475 -0.00000 0.00001 -0.00000 0.00001 2.25476 A60 2.06900 0.00000 0.00001 0.00000 0.00002 2.06901 A61 2.08495 -0.00000 -0.00000 -0.00001 -0.00002 2.08494 A62 2.12923 0.00000 -0.00001 0.00001 -0.00000 2.12923 A63 2.12548 -0.00000 0.00001 -0.00001 -0.00000 2.12548 A64 2.08604 0.00001 0.00000 0.00002 0.00003 2.08607 A65 2.07166 -0.00000 -0.00001 -0.00001 -0.00003 2.07164 A66 2.00200 -0.00002 0.00001 -0.00003 -0.00002 2.00198 A67 2.12289 0.00001 0.00000 0.00003 0.00003 2.12292 A68 2.15829 0.00000 -0.00001 -0.00000 -0.00002 2.15827 A69 2.11001 0.00000 0.00001 0.00001 0.00001 2.11002 A70 2.10215 -0.00000 0.00002 -0.00001 0.00000 2.10216 A71 2.07103 0.00000 -0.00002 0.00001 -0.00002 2.07101 A72 2.11086 0.00000 0.00002 0.00001 0.00002 2.11088 A73 2.07390 0.00000 -0.00000 0.00001 0.00001 2.07391 A74 2.09843 -0.00000 -0.00002 -0.00002 -0.00004 2.09839 A75 2.09138 0.00000 -0.00000 0.00001 0.00001 2.09139 A76 2.09848 -0.00000 -0.00000 -0.00001 -0.00001 2.09846 A77 2.09332 -0.00000 0.00001 -0.00000 0.00000 2.09333 A78 2.09052 0.00000 -0.00001 0.00001 -0.00000 2.09052 A79 2.09965 -0.00000 0.00001 -0.00001 0.00000 2.09965 A80 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09194 -0.00001 0.00001 -0.00002 -0.00002 2.09192 A82 2.09498 0.00001 -0.00001 0.00002 0.00001 2.09499 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14158 -0.00000 -0.00001 -0.00004 -0.00004 3.14153 A85 3.14154 -0.00000 0.00002 -0.00001 0.00001 3.14155 D1 0.00707 -0.00000 0.00002 -0.00000 0.00002 0.00709 D2 3.12084 0.00000 0.00007 -0.00001 0.00006 3.12091 D3 -0.00374 0.00000 -0.00001 0.00001 -0.00000 -0.00374 D4 3.14009 0.00000 0.00011 0.00000 0.00011 3.14020 D5 -2.80490 0.00000 -0.00005 0.00020 0.00015 -2.80475 D6 -0.72571 0.00001 -0.00005 0.00023 0.00018 -0.72553 D7 1.39684 0.00000 -0.00004 0.00019 0.00015 1.39699 D8 3.11374 0.00000 0.00006 -0.00001 0.00006 3.11380 D9 -0.00122 0.00000 -0.00001 -0.00001 -0.00002 -0.00125 D10 -0.98128 -0.00000 0.00003 -0.00011 -0.00007 -0.98135 D11 1.10577 0.00000 0.00003 -0.00007 -0.00004 1.10573 D12 -3.11953 -0.00000 0.00002 -0.00010 -0.00008 -3.11960 D13 2.12738 -0.00000 0.00012 -0.00010 0.00003 2.12740 D14 -2.06876 0.00000 0.00012 -0.00006 0.00006 -2.06870 D15 -0.01087 0.00000 0.00011 -0.00009 0.00002 -0.01085 D16 -0.00378 0.00000 0.00000 0.00005 0.00005 -0.00373 D17 -3.13846 -0.00000 -0.00003 -0.00000 -0.00003 -3.13849 D18 -3.11519 -0.00000 -0.00008 0.00004 -0.00004 -3.11523 D19 0.03332 -0.00000 -0.00011 -0.00001 -0.00012 0.03320 D20 -0.00828 0.00000 -0.00003 -0.00000 -0.00003 -0.00831 D21 -3.12045 0.00000 -0.00008 0.00000 -0.00008 -3.12053 D22 0.00540 0.00000 0.00003 0.00001 0.00003 0.00543 D23 -3.13681 -0.00000 -0.00006 -0.00003 -0.00009 -3.13690 D24 0.00592 -0.00000 0.00001 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-0.00011 -0.00012 -0.00023 -3.11776 D61 1.06243 0.00000 -0.00013 -0.00011 -0.00024 1.06218 D62 -1.02544 -0.00000 -0.00012 -0.00012 -0.00025 -1.02569 D63 1.92861 -0.00000 -0.00052 -0.00001 -0.00053 1.92808 D64 -1.24437 -0.00000 -0.00046 -0.00002 -0.00048 -1.24485 D65 -2.17133 -0.00000 -0.00053 -0.00000 -0.00053 -2.17187 D66 0.93887 -0.00000 -0.00048 -0.00001 -0.00048 0.93838 D67 -0.10905 -0.00000 -0.00052 -0.00004 -0.00056 -0.10961 D68 3.00115 -0.00000 -0.00046 -0.00005 -0.00051 3.00064 D69 -0.00119 0.00000 0.00001 -0.00000 0.00001 -0.00118 D70 3.14148 -0.00000 0.00003 -0.00002 0.00000 3.14148 D71 3.13556 0.00000 -0.00003 0.00003 -0.00000 3.13556 D72 -0.00496 0.00000 -0.00001 0.00001 -0.00001 -0.00497 D73 3.14114 -0.00000 -0.00002 0.00001 -0.00000 3.14114 D74 0.00785 0.00000 -0.00002 0.00002 0.00000 0.00785 D75 0.00427 -0.00000 0.00002 -0.00001 0.00001 0.00428 D76 -3.12903 0.00000 0.00002 -0.00000 0.00001 -3.12901 D77 -3.13844 -0.00000 0.00002 -0.00002 -0.00000 -3.13844 D78 0.00316 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-0.00000 0.00000 -0.00001 -0.00001 -3.13993 D97 3.14088 -0.00000 0.00001 -0.00002 -0.00001 3.14087 D98 -0.00228 -0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00001 -0.00001 -0.00214 D100 3.13790 0.00000 -0.00001 0.00001 -0.00000 3.13790 D101 -3.14074 -0.00000 -0.00009 -0.00000 -0.00009 -3.14083 D102 0.00256 0.00000 -0.00018 0.00000 -0.00018 0.00238 D103 0.00048 -0.00000 -0.00007 -0.00000 -0.00007 0.00041 D104 -3.13940 0.00000 -0.00016 0.00000 -0.00016 -3.13956 D105 3.14101 0.00000 0.00008 0.00001 0.00009 3.14109 D106 0.00046 0.00000 0.00006 0.00001 0.00007 0.00053 D107 -0.00022 0.00000 0.00006 0.00001 0.00006 -0.00016 D108 -3.14077 0.00000 0.00004 0.00001 0.00005 -3.14072 D109 -0.00041 -0.00000 0.00003 -0.00001 0.00002 -0.00038 D110 -3.14116 -0.00000 -0.00001 -0.00000 -0.00001 -3.14117 D111 3.13950 -0.00000 0.00012 -0.00001 0.00011 3.13962 D112 -0.00125 -0.00000 0.00008 -0.00000 0.00008 -0.00117 D113 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 D114 -3.14128 -0.00000 -0.00003 -0.00000 -0.00003 -3.14131 D115 3.14043 -0.00000 0.00001 -0.00001 0.00001 3.14044 D116 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D117 0.00007 0.00000 0.00002 0.00001 0.00003 0.00010 D118 -3.14142 0.00000 0.00001 0.00001 0.00002 -3.14140 D119 3.14083 0.00000 0.00006 0.00001 0.00006 3.14089 D120 -0.00066 0.00000 0.00005 0.00001 0.00006 -0.00061 D121 0.00018 -0.00000 -0.00003 -0.00000 -0.00004 0.00014 D122 -3.14151 -0.00000 -0.00002 -0.00001 -0.00003 -3.14154 D123 3.14136 -0.00000 -0.00001 -0.00000 -0.00001 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00034 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006832 0.000006 NO RMS Displacement 0.001038 0.000004 NO Predicted change in Energy=-1.082966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751490 -1.715175 2.562726 2 9 0 -3.569185 -1.142131 1.732105 3 9 0 -7.010368 -1.111949 -1.437974 4 8 0 -0.873440 0.289869 -1.258654 5 7 0 -2.130266 2.040727 0.730460 6 7 0 1.550149 -1.017858 0.229993 7 7 0 -1.822990 2.743000 -0.382538 8 7 0 -3.484359 3.761589 0.750710 9 7 0 8.660443 0.930757 -1.670540 10 6 0 -1.561204 -0.209951 -0.138879 11 6 0 -0.886814 -1.562448 0.256268 12 6 0 -1.437800 0.801582 1.025425 13 6 0 -3.038151 -0.457597 -0.476212 14 6 0 -0.805457 -2.514027 -0.940525 15 6 0 0.478331 -1.383629 0.866311 16 6 0 -3.968975 -0.907118 0.461998 17 6 0 -3.519285 -0.242783 -1.770126 18 6 0 2.652074 -0.968850 1.055323 19 6 0 -5.304188 -1.134420 0.170993 20 6 0 -4.850952 -0.456826 -2.113562 21 6 0 -3.121666 2.659773 1.389983 22 6 0 2.404184 -1.316625 2.361041 23 6 0 -5.722427 -0.899619 -1.130577 24 6 0 3.948717 -0.565585 0.491555 25 6 0 -2.665309 3.762594 -0.326902 26 6 0 5.113829 -0.523181 1.273424 27 6 0 4.033430 -0.211419 -0.863589 28 6 0 6.325694 -0.139626 0.723529 29 6 0 5.240340 0.173772 -1.425377 30 6 0 6.396465 0.212112 -0.633098 31 6 0 7.644245 0.608178 -1.204922 32 1 0 -1.527247 -2.011983 1.021071 33 1 0 -0.379753 1.026473 1.182102 34 1 0 -1.858901 0.401441 1.947519 35 1 0 -0.152173 -2.101040 -1.710512 36 1 0 -1.796970 -2.678162 -1.370121 37 1 0 -0.404274 -3.480072 -0.623185 38 1 0 -1.072141 1.245115 -1.315551 39 1 0 -2.815507 0.095117 -2.522314 40 1 0 -5.989155 -1.481930 0.935128 41 1 0 -5.210809 -0.286575 -3.121983 42 1 0 -3.534989 2.283188 2.315302 43 1 0 3.087310 -1.361774 3.197093 44 1 0 -2.679640 4.528815 -1.090000 45 1 0 5.081152 -0.792961 2.323703 46 1 0 3.134834 -0.242628 -1.469138 47 1 0 7.219457 -0.111057 1.337535 48 1 0 5.293846 0.445716 -2.474241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436952 0.000000 3 F 8.753052 4.678894 0.000000 4 O 4.611241 4.273441 6.297550 0.000000 5 N 5.076270 3.633782 6.201360 2.932864 0.000000 6 N 2.562372 5.336606 8.722007 3.130496 4.811534 7 N 5.931092 4.755539 6.548547 2.772557 1.351432 8 N 7.156868 5.001680 6.401128 4.786155 2.189827 9 N 9.352702 12.862296 15.805096 9.564273 11.110186 10 C 3.861725 2.898539 5.674032 1.405964 2.478938 11 C 2.833216 3.090286 6.369561 2.392958 3.841081 12 C 3.672922 2.969885 6.386192 2.407773 1.449826 13 C 5.017771 2.372182 4.139042 2.420102 2.919236 14 C 3.915995 4.082063 6.380768 2.822704 5.029224 15 C 1.749961 4.146119 7.839908 3.023798 4.306908 16 C 5.229609 1.352122 3.591924 3.738417 3.484640 17 C 6.259478 3.616205 3.612954 2.746965 3.660154 18 C 2.538008 6.260361 9.979969 4.400921 5.659846 19 C 6.536735 2.333959 2.345278 4.868677 4.524196 20 C 7.405301 4.111171 2.355564 4.136306 4.661370 21 C 5.959601 3.843410 6.111074 4.205502 1.342037 22 C 1.711992 6.008922 10.154221 5.140607 5.872976 23 C 7.497815 3.590294 1.341032 4.994393 5.001271 24 C 3.979142 7.641350 11.141057 5.200792 6.618457 25 C 7.073219 5.395631 6.623835 4.017309 2.090242 26 C 4.702462 8.717122 12.437623 6.551325 7.703593 27 C 4.977153 8.087249 11.095330 4.948206 6.753096 28 C 6.077561 9.996543 13.545038 7.479375 8.732540 29 C 6.294669 9.450345 12.317998 6.117154 7.903099 30 C 6.767087 10.331618 13.496078 7.297183 8.826566 31 C 8.191656 11.723085 14.757060 8.523800 10.066726 32 H 2.767207 2.330606 6.076313 3.305016 4.107621 33 H 3.271463 3.895872 7.443299 2.596845 2.072917 34 H 3.416532 2.313891 6.347403 3.356059 2.059643 35 H 4.384754 4.944400 6.934509 2.537883 5.198599 36 H 4.784274 3.888951 5.444001 3.110393 5.176045 37 H 3.821084 4.585850 7.064869 3.851804 5.940592 38 H 5.208644 4.606775 6.390092 0.977350 2.436963 39 H 6.469796 4.494317 4.497739 2.325165 3.851687 40 H 6.938284 2.570388 2.609861 5.841446 5.228961 41 H 8.360970 5.195101 2.599143 4.755739 5.454117 42 H 5.867029 3.474781 6.139404 4.881631 2.131610 43 H 2.446092 6.819337 11.113476 6.186206 6.699581 44 H 8.006403 6.396499 7.120008 4.610799 3.131528 45 H 4.433236 8.677571 12.667155 7.032991 7.910294 46 H 4.909649 7.483377 10.182426 4.048965 6.145992 47 H 6.775609 10.844980 14.532485 8.508579 9.613325 48 H 7.118531 9.938205 12.445635 6.287874 8.242063 6 7 8 9 10 6 N 0.000000 7 N 5.088940 0.000000 8 N 6.961359 2.254312 0.000000 9 N 7.613502 10.716601 12.703239 0.000000 10 C 3.235629 2.974529 4.501447 10.398522 0.000000 11 C 2.497210 4.452121 5.944500 10.053795 1.562111 12 C 3.587605 2.428957 3.609087 10.452724 1.547266 13 C 4.676015 3.424794 4.416556 11.841075 1.535088 14 C 3.026139 5.383591 7.029946 10.099640 2.553929 15 C 1.299031 4.887204 6.495348 8.873497 2.558834 16 C 5.525108 4.317622 4.702662 12.939386 2.577685 17 C 5.504578 3.703744 4.731895 12.236539 2.548750 18 C 1.377610 5.989279 7.754072 6.865809 4.444519 19 C 6.855582 5.240183 5.255354 14.236120 3.867893 20 C 6.839672 4.733275 5.278888 13.589682 3.844837 21 C 6.057755 2.198935 1.324467 12.295300 3.606630 22 C 2.315168 6.471227 7.940803 7.774648 4.816496 23 C 7.399696 5.388306 5.502276 14.508922 4.333000 24 C 2.454811 6.709946 8.604779 5.395744 5.557261 25 C 6.397885 1.323696 1.353548 11.751482 4.127411 26 C 3.746100 7.844080 9.620879 4.833150 6.829990 27 C 2.830716 6.577055 8.654935 4.833734 5.641377 28 C 4.880646 8.714010 10.557337 3.511174 7.934221 29 C 4.216366 7.588087 9.681330 3.511444 6.932771 30 C 5.073907 8.603930 10.589825 2.591975 7.984165 31 C 6.468461 9.739729 11.730914 1.163407 9.303014 32 H 3.329332 4.966633 6.102255 10.940453 2.143352 33 H 2.968219 2.734500 4.159992 9.480078 2.160917 34 H 4.072583 3.303536 3.919828 11.136747 2.194421 35 H 2.799419 5.293380 7.178544 9.319635 2.834011 36 H 4.064502 5.510444 6.986816 11.066709 2.768322 37 H 3.257327 6.387276 7.988502 10.135159 3.502389 38 H 3.792908 1.917797 4.052268 9.744128 1.934155 39 H 5.279475 3.546127 4.960147 11.537818 2.710554 40 H 7.586414 6.078093 5.813992 15.073861 4.730558 41 H 7.581627 5.306619 5.862253 14.000008 4.714276 42 H 6.411244 3.228112 2.153179 12.901340 4.016787 43 H 3.359289 7.333073 8.684496 7.746571 5.836444 44 H 7.099231 2.103210 2.150448 11.911362 4.960992 45 H 4.111226 8.215469 9.827828 5.633517 7.108101 46 H 2.449338 5.888522 8.048304 5.652411 4.880925 47 H 5.847220 9.636915 11.397957 3.494329 8.904469 48 H 4.844605 7.765442 9.922309 3.495022 7.271556 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526949 2.530132 0.000000 14 C 1.531155 3.906160 3.070735 0.000000 15 C 1.505905 2.910674 3.876281 2.488085 0.000000 16 C 3.157768 3.105472 1.395973 3.815373 4.490998 17 C 3.574589 3.638459 1.397085 3.634783 4.922729 18 C 3.676218 4.456724 5.914866 4.280829 2.221019 19 C 4.438881 4.407620 2.451915 4.835015 5.829503 20 C 4.748988 4.804835 2.442778 4.687656 6.175749 21 C 4.909891 2.534005 3.634234 6.128972 5.439055 22 C 3.914227 4.586013 6.197334 4.757721 2.438774 23 C 5.074035 5.089249 2.798020 5.178709 6.532322 24 C 4.942820 5.582897 7.054400 5.333803 3.585139 25 C 5.644396 3.478960 4.239260 6.575071 6.147345 26 C 6.174334 6.688822 8.337883 6.625933 4.732224 27 C 5.223808 5.876130 7.086460 5.359361 4.123755 28 C 7.366345 7.826165 9.445744 7.698063 5.979932 29 C 6.586685 7.141298 8.356611 6.634079 5.509452 30 C 7.548920 8.029563 9.459657 7.706752 6.310224 31 C 8.923322 9.353898 10.760134 9.011966 7.720598 32 H 1.094147 2.814990 2.634541 2.149625 2.107397 33 H 2.795853 1.092972 3.466922 4.149929 2.577718 34 H 2.768058 1.089815 2.828967 4.236803 3.133392 35 H 2.167488 4.190872 3.543060 1.090971 2.748132 36 H 2.172174 4.239842 2.696389 1.092973 3.443027 37 H 2.164155 4.703048 4.011766 1.093113 2.718945 38 H 3.222944 2.410518 2.732931 3.787203 3.751637 39 H 3.766683 3.870868 2.131102 3.653764 4.951650 40 H 5.147933 5.092879 3.427764 5.608389 6.468600 41 H 5.633592 5.711451 3.427797 5.396983 7.033941 42 H 5.103074 2.873524 3.943514 6.408122 5.625999 43 H 4.947968 5.465608 7.199443 5.796655 3.498542 44 H 6.490775 4.462002 5.036822 7.289481 6.982617 45 H 6.362627 6.835556 8.595061 6.947620 4.864035 46 H 4.570843 5.312457 6.256026 4.578709 3.716613 47 H 8.305860 8.710822 10.422489 8.681190 6.876355 48 H 7.049040 7.595352 8.615699 6.950817 6.139623 16 17 18 19 20 16 C 0.000000 17 C 2.371907 0.000000 18 C 6.647867 6.826126 0.000000 19 C 1.385332 2.783674 8.006969 0.000000 20 C 2.759377 1.391798 8.160846 2.425644 0.000000 21 C 3.781773 4.309202 6.827516 4.543704 4.997845 22 C 6.662674 7.301175 1.373789 8.015517 8.567283 23 C 2.368744 2.386272 8.655358 1.387134 1.386288 24 C 7.925110 7.809639 1.470287 9.275915 9.177835 25 C 4.912039 4.342260 7.250632 5.585010 5.076682 26 C 9.127056 9.158191 2.511260 10.494000 10.524873 27 C 8.141232 7.606990 2.482754 9.439989 8.975239 28 C 10.326551 10.156406 3.780633 11.685422 11.535473 29 C 9.462663 8.776297 3.762789 10.744619 10.134369 30 C 10.483046 9.991089 4.273863 11.805295 11.364139 31 C 11.829693 11.210174 5.702412 13.137417 12.573378 32 H 2.737760 3.858635 4.307670 3.969639 4.826123 33 H 4.140029 4.492585 3.631716 5.471915 5.749192 34 H 2.893357 4.122231 4.798188 4.169522 5.116774 35 H 4.551179 3.846312 4.098231 5.569352 4.994439 36 H 3.348263 3.009559 5.347758 4.130224 3.848876 37 H 4.528224 4.636681 4.297079 5.490170 5.579802 38 H 4.022864 2.899826 4.938871 5.077620 4.220527 39 H 3.352772 1.084097 6.620117 3.867712 2.148198 40 H 2.152995 3.867059 8.657282 1.083442 3.411870 41 H 3.843455 2.165800 8.929743 3.401655 1.084156 42 H 3.714987 4.803280 7.102327 4.405470 5.371618 43 H 7.581465 8.341013 2.220586 8.923352 9.593644 44 H 5.798315 4.892415 7.953232 6.367935 5.533435 45 H 9.240334 9.540946 2.745933 10.611599 10.883428 46 H 7.391545 6.660923 2.670834 8.643056 8.014608 47 H 11.250835 11.180137 4.655796 12.619420 12.558838 48 H 9.810786 8.867981 4.630095 11.036866 10.191251 21 22 23 24 25 21 C 0.000000 22 C 6.876752 0.000000 23 C 5.078036 8.854779 0.000000 24 C 7.823071 2.538626 9.811928 0.000000 25 C 2.090973 7.663110 5.632770 7.946593 0.000000 26 C 8.829958 3.025663 11.106096 1.403781 9.024627 27 C 8.032293 3.778116 9.783744 1.403219 7.807299 28 C 9.875901 4.409650 12.213621 2.425958 9.857427 29 C 9.166766 4.960043 11.019135 2.426843 8.751318 30 C 10.033879 5.219216 12.179942 2.803770 9.737321 31 C 11.262656 6.624138 13.451651 4.232337 10.817031 32 H 4.950109 4.211317 4.844222 5.688465 6.038043 33 H 3.198276 3.824959 6.132086 4.663386 3.871332 34 H 2.646788 4.614829 5.108255 6.064933 4.137709 35 H 6.410640 4.871121 5.727781 4.901431 6.527820 36 H 6.153580 5.781440 4.316227 6.398573 6.582223 37 H 7.009620 4.633956 5.932870 5.355876 7.593173 38 H 3.677190 5.671391 5.124379 5.635005 3.138999 39 H 4.687991 7.285969 3.372924 7.434693 4.277006 40 H 5.057974 8.515204 2.162722 9.989883 6.336065 41 H 5.779561 9.439951 2.145525 9.850504 5.539659 42 H 1.081142 6.945108 5.175831 8.212638 3.150592 43 H 7.615108 1.080593 9.826178 2.948878 8.471736 44 H 3.136721 8.480809 6.223190 8.508194 1.081489 45 H 8.948711 2.727961 11.342872 2.165843 9.369442 46 H 7.466076 4.044452 8.888045 2.147329 7.140600 47 H 10.706030 5.068314 13.198703 3.408814 10.746353 48 H 9.521298 5.902198 11.179161 3.409992 8.885994 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384961 2.789010 0.000000 29 C 2.790211 1.385861 2.427759 0.000000 30 C 2.412600 2.411730 1.403270 1.402070 0.000000 31 C 3.718223 3.718365 2.452899 2.452768 1.428568 32 H 6.810587 6.141262 8.078548 7.520829 8.394527 33 H 5.708696 5.019305 6.821518 6.253918 7.062243 34 H 7.065996 6.557248 8.293281 7.863046 8.651388 35 H 6.254941 4.669820 7.192668 5.859630 7.028240 36 H 7.706582 6.350981 8.763858 7.593439 8.719476 37 H 6.541390 5.516801 7.633131 6.771687 7.738370 38 H 6.935119 5.328472 7.797648 6.403690 7.570529 39 H 8.812734 7.053600 9.703204 8.130568 9.404428 40 H 11.149435 10.261666 12.389595 11.593744 12.598917 41 H 11.223802 9.516404 12.161433 10.597967 11.881584 42 H 9.152227 8.579591 10.277979 9.769786 10.564857 43 H 2.917280 4.325228 4.254327 5.325474 5.300754 44 H 9.583663 8.221095 10.304334 9.044610 10.060734 45 H 1.084866 3.405106 2.129857 3.874986 3.388642 46 H 3.393638 1.084038 3.872982 2.146732 3.397644 47 H 2.146538 3.873730 1.084726 3.410530 2.159895 48 H 3.875070 2.148180 3.410729 1.084865 2.158738 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.381970 3.251905 0.000000 34 H 10.014511 2.606323 1.778878 0.000000 35 H 8.269197 3.059462 4.266187 4.749372 0.000000 36 H 9.998193 2.496866 4.716637 4.527088 1.776033 37 H 9.046041 2.473850 4.854752 4.877562 1.774137 38 H 8.740327 4.034304 2.601053 3.460983 3.492719 39 H 10.554865 4.319151 4.530234 4.581303 3.546192 40 H 13.957721 4.494104 6.149673 4.650916 6.438406 41 H 13.027974 5.806080 6.602147 6.116249 5.556468 42 H 11.839465 4.914729 3.580361 2.546666 6.846319 43 H 6.635067 5.143148 4.667381 5.397719 5.926664 44 H 11.043877 6.968980 4.766375 5.189928 7.122367 45 H 4.580812 6.844983 5.868141 7.052124 6.735997 46 H 4.596572 5.573756 4.581705 6.084880 3.783698 47 H 2.676160 8.956477 7.685449 9.113250 8.221408 48 H 2.676181 8.048900 6.774648 8.409264 6.060393 36 37 38 39 40 36 H 0.000000 37 H 1.772167 0.000000 38 H 3.990045 4.822116 0.000000 39 H 3.171127 4.711976 2.412074 0.000000 40 H 4.931486 6.132847 6.056349 4.951063 0.000000 41 H 4.521395 6.288497 4.768421 2.498552 4.300564 42 H 6.420128 7.186881 4.508471 5.357969 4.701481 43 H 6.815314 5.592215 6.667897 8.347299 9.354846 44 H 7.266230 8.338914 3.663007 4.661294 7.154237 45 H 8.031618 6.781933 7.433770 9.307513 11.178306 46 H 5.501302 4.870520 4.464930 6.052257 9.516488 47 H 9.757939 8.562473 8.810712 10.753671 13.285656 48 H 7.826708 7.162875 6.519769 8.117071 11.943439 41 42 43 44 45 41 H 0.000000 42 H 6.243086 0.000000 43 H 10.485492 7.610398 0.000000 44 H 5.807216 4.167799 9.291713 0.000000 45 H 11.654887 9.148806 2.249837 10.010223 0.000000 46 H 8.507854 8.073926 4.798797 7.531170 4.298449 47 H 13.207180 11.061037 4.700733 11.198815 2.451503 48 H 10.550051 10.210992 6.348217 9.064453 4.959822 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.478988 4.306694 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623044 0.0594992 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3265174356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000004 -0.000051 -0.000009 Rot= 1.000000 -0.000004 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2810 2586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2546 974. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 7 cycles NFock= 7 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 -0.000003347 -0.000001946 -0.000006938 2 9 -0.000000971 -0.000001756 0.000001361 3 9 -0.000006367 0.000001235 -0.000002174 4 8 -0.000003943 0.000002825 0.000000054 5 7 -0.000009939 0.000006283 0.000013295 6 7 -0.000004498 -0.000002800 0.000006834 7 7 -0.000002639 0.000003917 0.000000447 8 7 0.000014230 -0.000006383 0.000003257 9 7 -0.000009525 -0.000000597 0.000004591 10 6 0.000003306 -0.000006101 0.000005591 11 6 0.000002220 0.000003608 -0.000002758 12 6 0.000002432 -0.000001820 -0.000007361 13 6 -0.000003949 0.000000830 -0.000005841 14 6 -0.000001682 0.000000655 -0.000003359 15 6 0.000002930 -0.000000140 -0.000003880 16 6 0.000006334 -0.000001337 0.000002694 17 6 0.000000408 0.000004560 0.000001504 18 6 0.000001778 0.000001096 -0.000001060 19 6 -0.000010696 0.000000193 -0.000009073 20 6 -0.000003460 0.000001019 0.000000356 21 6 0.000000280 -0.000011600 0.000005731 22 6 0.000003268 -0.000003768 0.000000145 23 6 0.000011522 0.000000985 0.000006456 24 6 0.000001430 -0.000001958 -0.000001940 25 6 -0.000001882 0.000004681 -0.000002787 26 6 0.000002677 0.000001130 -0.000005806 27 6 -0.000000883 0.000000380 0.000001797 28 6 -0.000008064 -0.000001506 -0.000004179 29 6 0.000001040 0.000000876 0.000004847 30 6 -0.000001079 0.000000168 0.000001574 31 6 0.000013019 0.000006505 -0.000008154 32 1 0.000003153 -0.000005090 -0.000000688 33 1 0.000000092 0.000000930 0.000002584 34 1 -0.000001585 -0.000004542 0.000002210 35 1 -0.000001018 0.000002103 -0.000001133 36 1 -0.000001109 0.000000841 -0.000003872 37 1 0.000000667 -0.000000319 -0.000005497 38 1 0.000003700 0.000004554 0.000001897 39 1 0.000000362 0.000002768 0.000001407 40 1 0.000002698 -0.000001662 0.000000836 41 1 -0.000000183 0.000003592 0.000001111 42 1 -0.000002387 -0.000002770 0.000005373 43 1 0.000003901 -0.000002501 -0.000002639 44 1 -0.000001104 0.000002537 0.000005659 45 1 -0.000002221 -0.000004671 0.000001254 46 1 0.000000007 0.000002500 -0.000002214 47 1 0.000001489 -0.000001080 -0.000000141 48 1 -0.000000410 0.000003579 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014230 RMS 0.000004313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011348 RMS 0.000002367 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.21D-08 DEPred=-1.08D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.91D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00026 0.00206 0.00280 0.00342 0.00499 Eigenvalues --- 0.00650 0.00987 0.01286 0.01387 0.01495 Eigenvalues --- 0.01769 0.01788 0.01825 0.02006 0.02054 Eigenvalues --- 0.02061 0.02126 0.02132 0.02158 0.02164 Eigenvalues --- 0.02171 0.02173 0.02186 0.02203 0.02209 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02279 Eigenvalues --- 0.02458 0.02478 0.02509 0.02928 0.03830 Eigenvalues --- 0.04421 0.04898 0.05020 0.05191 0.05428 Eigenvalues --- 0.05605 0.05656 0.05687 0.05896 0.06177 Eigenvalues --- 0.06727 0.08142 0.08849 0.09319 0.12554 Eigenvalues --- 0.14705 0.15589 0.15941 0.16000 0.16002 Eigenvalues --- 0.16003 0.16004 0.16004 0.16009 0.16026 Eigenvalues --- 0.16074 0.16187 0.16195 0.16688 0.17111 Eigenvalues --- 0.17829 0.18860 0.20099 0.21971 0.22153 Eigenvalues --- 0.22594 0.23035 0.23347 0.23911 0.24060 Eigenvalues --- 0.24176 0.24487 0.24798 0.24931 0.25002 Eigenvalues --- 0.25091 0.25528 0.25845 0.26159 0.26489 Eigenvalues --- 0.27579 0.27773 0.28608 0.29420 0.31732 Eigenvalues --- 0.31857 0.33361 0.33970 0.34317 0.34451 Eigenvalues --- 0.34474 0.34528 0.34699 0.34846 0.35145 Eigenvalues --- 0.35399 0.35403 0.35470 0.35486 0.35523 Eigenvalues --- 0.35604 0.35735 0.35867 0.35973 0.36287 Eigenvalues --- 0.37590 0.40836 0.41271 0.41765 0.42477 Eigenvalues --- 0.42839 0.43458 0.44519 0.45721 0.46217 Eigenvalues --- 0.46440 0.46700 0.47182 0.47528 0.47542 Eigenvalues --- 0.47854 0.48373 0.49001 0.50135 0.52604 Eigenvalues --- 0.52906 0.54559 0.55518 0.56787 0.61887 Eigenvalues --- 0.64066 0.66099 1.28059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.39915211D-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: 0.93263 0.06737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018029 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 0.00002 0.00001 3.30696 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53418 0.00001 -0.00000 0.00001 0.00001 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55384 0.00001 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00001 0.00001 2.73978 R9 2.53608 -0.00001 0.00000 -0.00001 -0.00001 2.53607 R10 2.45481 -0.00001 0.00000 -0.00001 -0.00001 2.45480 R11 2.60331 0.00000 -0.00000 0.00001 0.00001 2.60331 R12 2.50142 -0.00000 0.00000 -0.00001 -0.00001 2.50142 R13 2.50288 0.00000 -0.00000 0.00001 0.00000 2.50288 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19852 -0.00001 0.00000 -0.00000 -0.00000 2.19852 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92391 -0.00000 0.00000 -0.00001 -0.00001 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89346 0.00000 0.00000 -0.00001 -0.00000 2.89346 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00001 0.00001 2.05946 R24 2.63801 0.00000 0.00000 -0.00001 -0.00001 2.63800 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61790 0.00000 -0.00000 0.00002 0.00002 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00001 -0.00001 2.77843 R34 2.62130 -0.00001 0.00000 -0.00002 -0.00002 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00001 -0.00001 2.65276 R41 2.65170 -0.00000 0.00000 -0.00001 -0.00001 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 -0.00000 0.00000 0.00000 2.61720 R44 2.05010 0.00000 -0.00000 0.00001 0.00001 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65180 -0.00000 0.00000 -0.00001 -0.00001 2.65179 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69960 0.00001 -0.00000 0.00001 0.00001 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86960 0.00000 -0.00000 0.00003 0.00003 1.86962 A3 2.09797 -0.00000 -0.00000 -0.00001 -0.00001 2.09796 A4 1.91027 0.00000 -0.00000 0.00001 0.00001 1.91028 A5 2.27456 0.00000 0.00000 0.00001 0.00001 2.27457 A6 1.95684 0.00000 -0.00000 0.00001 0.00001 1.95685 A7 1.79360 0.00000 -0.00000 0.00001 0.00001 1.79361 A8 1.79177 0.00001 0.00000 0.00002 0.00002 1.79179 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91904 0.00000 -0.00000 0.00002 0.00002 1.91906 A13 1.90845 0.00000 -0.00000 0.00001 0.00001 1.90846 A14 1.92576 -0.00000 0.00000 -0.00003 -0.00002 1.92574 A15 1.94261 -0.00000 0.00000 -0.00001 -0.00001 1.94260 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85443 0.00000 -0.00000 0.00002 0.00002 1.85445 A18 1.92012 0.00000 -0.00000 0.00001 0.00001 1.92014 A19 1.89876 -0.00000 0.00000 -0.00002 -0.00002 1.89875 A20 1.87155 -0.00000 -0.00000 -0.00001 -0.00001 1.87154 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89195 -0.00000 0.00000 -0.00002 -0.00002 1.89193 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89610 0.00000 -0.00000 0.00003 0.00002 1.89612 A25 1.94532 -0.00000 -0.00000 -0.00001 -0.00001 1.94531 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14814 -0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02899 0.00000 0.00000 -0.00000 -0.00000 2.02899 A30 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00001 0.00000 1.93088 A32 1.91965 0.00000 -0.00000 0.00001 0.00001 1.91966 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89618 -0.00000 0.00000 -0.00001 -0.00001 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98167 -0.00000 0.00000 -0.00001 -0.00001 1.98166 A37 2.10797 -0.00000 0.00000 -0.00001 -0.00001 2.10796 A38 2.19317 0.00000 -0.00000 0.00002 0.00001 2.19319 A39 2.08304 0.00000 0.00000 0.00000 0.00001 2.08304 A40 2.04180 -0.00000 0.00000 -0.00001 -0.00001 2.04179 A41 2.15835 -0.00000 -0.00000 0.00000 0.00000 2.15835 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 -0.00000 0.00001 0.00000 2.05665 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07768 0.00000 -0.00000 0.00001 0.00001 2.07768 A47 2.20558 -0.00000 -0.00000 -0.00000 -0.00000 2.20558 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11042 -0.00000 0.00000 -0.00002 -0.00002 2.11040 A50 2.12404 0.00000 -0.00000 0.00003 0.00003 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A53 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92712 -0.00001 -0.00000 -0.00001 -0.00001 1.92710 A55 2.14403 0.00001 0.00000 0.00001 0.00001 2.14404 A56 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A57 1.92314 -0.00000 -0.00000 0.00000 0.00000 1.92314 A58 2.10529 0.00001 0.00000 0.00001 0.00001 2.10530 A59 2.25476 -0.00000 -0.00000 -0.00001 -0.00001 2.25474 A60 2.06901 -0.00000 -0.00000 0.00001 0.00001 2.06902 A61 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12548 -0.00000 0.00000 -0.00001 -0.00001 2.12547 A64 2.08607 0.00000 -0.00000 0.00002 0.00001 2.08608 A65 2.07164 -0.00000 0.00000 -0.00001 -0.00000 2.07163 A66 2.00198 -0.00001 0.00000 -0.00002 -0.00002 2.00196 A67 2.12292 0.00001 -0.00000 0.00002 0.00002 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10216 -0.00000 -0.00000 -0.00001 -0.00001 2.10214 A71 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07391 0.00000 -0.00000 0.00001 0.00001 2.07392 A74 2.09839 -0.00000 0.00000 -0.00001 -0.00001 2.09838 A75 2.09139 0.00000 -0.00000 0.00001 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00001 -0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09192 -0.00000 0.00000 -0.00001 -0.00001 2.09191 A82 2.09499 0.00000 -0.00000 0.00001 0.00001 2.09500 A83 2.09627 0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00002 -0.00001 3.14152 A85 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 0.00001 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00001 -0.00001 -0.00375 D4 3.14020 0.00000 -0.00001 -0.00003 -0.00004 3.14017 D5 -2.80475 0.00000 -0.00001 0.00016 0.00015 -2.80460 D6 -0.72553 0.00000 -0.00001 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D97 3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00001 -0.00001 -0.00215 D100 3.13790 0.00000 0.00000 0.00001 0.00001 3.13790 D101 -3.14083 0.00000 0.00001 0.00001 0.00001 -3.14082 D102 0.00238 0.00000 0.00001 0.00003 0.00004 0.00242 D103 0.00041 0.00000 0.00000 0.00001 0.00001 0.00043 D104 -3.13956 0.00000 0.00001 0.00003 0.00004 -3.13952 D105 3.14109 -0.00000 -0.00001 -0.00000 -0.00001 3.14108 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 0.00000 -0.00000 -0.00001 -0.00001 -0.00017 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00001 -3.14073 D109 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D111 3.13962 -0.00000 -0.00001 -0.00003 -0.00004 3.13958 D112 -0.00117 -0.00000 -0.00001 -0.00002 -0.00003 -0.00119 D113 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14140 0.00000 -0.00000 0.00001 0.00001 -3.14139 D119 3.14089 0.00000 -0.00000 -0.00001 -0.00001 3.14088 D120 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000988 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-2.883015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714845 2.562800 2 9 0 -3.569204 -1.142297 1.732073 3 9 0 -7.010340 -1.112111 -1.438066 4 8 0 -0.873473 0.289961 -1.258580 5 7 0 -2.130440 2.040746 0.730470 6 7 0 1.550193 -1.017809 0.229996 7 7 0 -1.823093 2.743030 -0.382503 8 7 0 -3.484501 3.761616 0.750666 9 7 0 8.660598 0.930425 -1.670608 10 6 0 -1.561237 -0.209916 -0.138831 11 6 0 -0.886778 -1.562377 0.256313 12 6 0 -1.437947 0.801619 1.025478 13 6 0 -3.038163 -0.457630 -0.476202 14 6 0 -0.805414 -2.513952 -0.940482 15 6 0 0.478366 -1.383495 0.866336 16 6 0 -3.968976 -0.907248 0.461966 17 6 0 -3.519290 -0.242756 -1.770110 18 6 0 2.652115 -0.968724 1.055330 19 6 0 -5.304182 -1.134599 0.170928 20 6 0 -4.850941 -0.456850 -2.113576 21 6 0 -3.121879 2.659774 1.389938 22 6 0 2.404205 -1.316332 2.361087 23 6 0 -5.722408 -0.899746 -1.130627 24 6 0 3.948772 -0.565567 0.491530 25 6 0 -2.665405 3.762630 -0.326913 26 6 0 5.113928 -0.523420 1.273341 27 6 0 4.033465 -0.211248 -0.863569 28 6 0 6.325816 -0.139948 0.723436 29 6 0 5.240400 0.173858 -1.425368 30 6 0 6.396571 0.211954 -0.633146 31 6 0 7.644377 0.607930 -1.204990 32 1 0 -1.527166 -2.011959 1.021128 33 1 0 -0.379925 1.026568 1.182243 34 1 0 -1.859101 0.401453 1.947541 35 1 0 -0.152242 -2.100896 -1.710525 36 1 0 -1.796944 -2.678203 -1.369998 37 1 0 -0.404090 -3.479954 -0.623183 38 1 0 -1.072101 1.245226 -1.315409 39 1 0 -2.815522 0.095225 -2.522269 40 1 0 -5.989126 -1.482184 0.935049 41 1 0 -5.210791 -0.286554 -3.121990 42 1 0 -3.535275 2.283177 2.315222 43 1 0 3.087325 -1.361353 3.197153 44 1 0 -2.679691 4.528871 -1.089994 45 1 0 5.081263 -0.793364 2.323581 46 1 0 3.134841 -0.242258 -1.469089 47 1 0 7.219611 -0.111580 1.337404 48 1 0 5.293888 0.445927 -2.474200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436942 0.000000 3 F 8.753083 4.678900 0.000000 4 O 4.611155 4.273445 6.297552 0.000000 5 N 5.076170 3.633870 6.201329 2.932837 0.000000 6 N 2.562369 5.336662 8.722044 3.130540 4.811682 7 N 5.930938 4.755639 6.548577 2.772515 1.351434 8 N 7.156759 5.001869 6.401195 4.786118 2.189814 9 N 9.352697 12.862444 15.805199 9.564438 11.110557 10 C 3.861658 2.898542 5.674037 1.405964 2.478942 11 C 2.833215 3.090266 6.369589 2.392956 3.841096 12 C 3.672826 2.969906 6.386154 2.407768 1.449831 13 C 5.017740 2.372183 4.139048 2.420101 2.919229 14 C 3.916064 4.081975 6.380740 2.822719 5.029219 15 C 1.749968 4.146143 7.839938 3.023772 4.306943 16 C 5.229596 1.352123 3.591932 3.738413 3.484678 17 C 6.259461 3.616206 3.612957 2.746962 3.660080 18 C 2.538007 6.260425 9.980011 4.400936 5.659971 19 C 6.536750 2.333962 2.345280 4.868681 4.524218 20 C 7.405299 4.111168 2.355565 4.136302 4.661299 21 C 5.959531 3.843553 6.111043 4.205472 1.342031 22 C 1.711992 6.008957 10.154257 5.140559 5.872980 23 C 7.497823 3.590288 1.341039 4.994391 5.001241 24 C 3.979134 7.641435 11.141103 5.200852 6.618668 25 C 7.073079 5.395793 6.623913 4.017269 2.090247 26 C 4.702438 8.717237 12.437691 6.551426 7.703928 27 C 4.977155 8.087323 11.095370 4.948261 6.753233 28 C 6.077540 9.996673 13.545118 7.479503 8.732911 29 C 6.294668 9.450440 12.318056 6.117249 7.903302 30 C 6.767081 10.331744 13.496159 7.297314 8.826882 31 C 8.191654 11.723226 14.757154 8.523951 10.067075 32 H 2.767196 2.330596 6.076393 3.305030 4.107656 33 H 3.271302 3.895868 7.443276 2.596882 2.072910 34 H 3.416509 2.313880 6.347320 3.356055 2.059652 35 H 4.384872 4.944292 6.934366 2.537839 5.198550 36 H 4.784303 3.888799 5.443966 3.110500 5.176067 37 H 3.821192 4.585828 7.064931 3.851793 5.940605 38 H 5.208461 4.606835 6.390209 0.977351 2.436914 39 H 6.469774 4.494321 4.497739 2.325164 3.851584 40 H 6.938287 2.570368 2.609886 5.841439 5.228990 41 H 8.360971 5.195096 2.599139 4.755732 5.454020 42 H 5.867023 3.474922 6.139318 4.881615 2.131613 43 H 2.446101 6.819371 11.113514 6.186139 6.699542 44 H 8.006248 6.396674 7.120137 4.610770 3.131538 45 H 4.433187 8.677685 12.667219 7.033089 7.910678 46 H 4.909677 7.483430 10.182450 4.048969 6.146002 47 H 6.775577 10.845122 14.532577 8.508724 9.613757 48 H 7.118535 9.938289 12.445685 6.287956 8.242208 6 7 8 9 10 6 N 0.000000 7 N 5.089020 0.000000 8 N 6.961475 2.254299 0.000000 9 N 7.613526 10.716928 12.703607 0.000000 10 C 3.235695 2.974531 4.501468 10.398684 0.000000 11 C 2.497214 4.452113 5.944531 10.053829 1.562109 12 C 3.587769 2.428956 3.609084 10.453042 1.547261 13 C 4.676059 3.424821 4.416612 11.841213 1.535087 14 C 3.026111 5.383574 7.029953 10.099614 2.553918 15 C 1.299026 4.887180 6.495373 8.873513 2.558834 16 C 5.525148 4.317693 4.702803 12.939516 2.577681 17 C 5.504616 3.703709 4.731862 12.236664 2.548749 18 C 1.377613 5.989322 7.754160 6.865812 4.444563 19 C 6.855625 5.240256 5.255498 14.236245 3.867898 20 C 6.839702 4.733256 5.278872 13.589792 3.844834 21 C 6.057915 2.198936 1.324469 12.295705 3.606641 22 C 2.315168 6.471148 7.940773 7.774634 4.816480 23 C 7.399727 5.388336 5.502343 14.509030 4.332998 24 C 2.454812 6.710080 8.604952 5.395752 5.557341 25 C 6.397969 1.323693 1.353549 11.751819 4.127430 26 C 3.746090 7.844347 9.621211 4.833153 6.830105 27 C 2.830736 6.577117 8.655011 4.833744 5.641448 28 C 4.880645 8.714320 10.557710 3.511176 7.934355 29 C 4.216388 7.588224 9.681478 3.511451 6.932873 30 C 5.073924 8.604188 10.590119 2.591978 7.984299 31 C 6.468484 9.740027 11.731251 1.163404 9.303166 32 H 3.329319 4.966657 6.102334 10.940457 2.143368 33 H 2.968435 2.734485 4.159944 9.480457 2.160931 34 H 4.072782 3.303541 3.919838 11.137095 2.194411 35 H 2.799462 5.293299 7.178472 9.319692 2.833955 36 H 4.064507 5.510500 6.986869 11.066741 2.768353 37 H 3.257192 6.387255 7.988537 10.134946 3.502390 38 H 3.792892 1.917738 4.052228 9.744265 1.934173 39 H 5.279515 3.546038 4.960046 11.537947 2.710557 40 H 7.586440 6.078174 5.814170 15.073969 4.730548 41 H 7.581652 5.306568 5.862185 14.000106 4.714272 42 H 6.411447 3.228119 2.153183 12.901786 4.016804 43 H 3.359288 7.332947 8.684412 7.746530 5.836413 44 H 7.099292 2.103219 2.150448 11.911679 4.961023 45 H 4.111195 8.215784 9.828235 5.633528 7.108212 46 H 2.449383 5.888440 8.048230 5.652415 4.880961 47 H 5.847213 9.637291 11.398417 3.494332 8.904618 48 H 4.844631 7.765520 9.922382 3.495031 7.271644 11 12 13 14 15 11 C 0.000000 12 C 2.546346 0.000000 13 C 2.526955 2.530107 0.000000 14 C 1.531154 3.906162 3.070697 0.000000 15 C 1.505904 2.910723 3.876289 2.488094 0.000000 16 C 3.157758 3.105460 1.395969 3.815296 4.491011 17 C 3.574620 3.638409 1.397086 3.634795 4.922742 18 C 3.676223 4.456862 5.914903 4.280829 2.221022 19 C 4.438890 4.407604 2.451919 4.834952 5.829529 20 C 4.749015 4.804782 2.442776 4.687654 6.175764 21 C 4.909923 2.534009 3.634239 6.128973 5.439113 22 C 3.914229 4.586034 6.197334 4.757763 2.438780 23 C 5.074051 5.089207 2.798018 5.178672 6.532340 24 C 4.942823 5.583103 7.054461 5.333774 3.585136 25 C 5.644410 3.478966 4.239319 6.575067 6.147337 26 C 6.174322 6.689113 8.337974 6.625846 4.732210 27 C 5.223838 5.876287 7.086514 5.359395 4.123769 28 C 7.366344 7.826480 9.445854 7.697984 5.979925 29 C 6.586720 7.141502 8.356692 6.634102 5.509467 30 C 7.548945 8.029845 9.459766 7.706725 6.310234 31 C 8.923354 9.354203 10.760261 9.011941 7.720614 32 H 1.094149 2.814996 2.634588 2.149613 2.107388 33 H 2.795869 1.092972 3.466917 4.149973 2.577764 34 H 2.768085 1.089818 2.828912 4.236805 3.133496 35 H 2.167487 4.190864 3.542939 1.090970 2.748189 36 H 2.172178 4.239852 2.696376 1.092975 3.443036 37 H 2.164163 4.703064 4.011781 1.093115 2.718922 38 H 3.222932 2.410473 2.733018 3.787230 3.751551 39 H 3.766725 3.870815 2.131104 3.653818 4.951662 40 H 5.147918 5.092853 3.427758 5.608300 6.468610 41 H 5.633626 5.711388 3.427794 5.397001 7.033956 42 H 5.103129 2.873541 3.943500 6.408135 5.626106 43 H 4.947974 5.465593 7.199434 5.796716 3.498551 44 H 6.490792 4.462013 5.036907 7.289487 6.982595 45 H 6.362585 6.835872 8.595148 6.947481 4.863998 46 H 4.570902 5.312526 6.256052 4.578824 3.716650 47 H 8.305849 8.711174 10.422612 8.681082 6.876341 48 H 7.049086 7.595516 8.615769 6.950874 6.139643 16 17 18 19 20 16 C 0.000000 17 C 2.371904 0.000000 18 C 6.647910 6.826154 0.000000 19 C 1.385340 2.783676 8.007019 0.000000 20 C 2.759372 1.391797 8.160872 2.425640 0.000000 21 C 3.781845 4.309121 6.827662 4.543754 4.997760 22 C 6.662691 7.301175 1.373788 8.015551 8.567290 23 C 2.368740 2.386273 8.655391 1.387125 1.386290 24 C 7.925172 7.809685 1.470280 9.275977 9.177872 25 C 4.912168 4.342241 7.250678 5.585145 5.076686 26 C 9.127147 9.158265 2.511244 10.494088 10.524934 27 C 8.141286 7.607032 2.482755 9.440044 8.975272 28 C 10.326658 10.156498 3.780622 11.685523 11.535552 29 C 9.462739 8.776366 3.762788 10.744694 10.134426 30 C 10.483151 9.991184 4.273862 11.805396 11.364220 31 C 11.829813 11.210285 5.702417 13.137532 12.573474 32 H 2.737789 3.858711 4.307656 3.969692 4.826201 33 H 4.140016 4.492570 3.631882 5.471902 5.749168 34 H 2.893304 4.122155 4.798385 4.169460 5.116684 35 H 4.551041 3.846200 4.098315 5.569209 4.994308 36 H 3.348148 3.009646 5.347772 4.130119 3.848924 37 H 4.528220 4.636740 4.296984 5.490192 5.579866 38 H 4.022946 2.899928 4.938801 5.077724 4.220636 39 H 3.352770 1.084096 6.620140 3.867714 2.148196 40 H 2.152989 3.867060 8.657318 1.083441 3.411875 41 H 3.843449 2.165796 8.929762 3.401649 1.084155 42 H 3.715033 4.803179 7.102533 4.405476 5.371497 43 H 7.581480 8.341002 2.220579 8.923387 9.593645 44 H 5.798467 4.892434 7.953246 6.368106 5.533485 45 H 9.240423 9.541016 2.745901 10.611683 10.883486 46 H 7.391576 6.660937 2.670855 8.643092 8.014619 47 H 11.250954 11.180244 4.655779 12.619534 12.558929 48 H 9.810851 8.868040 4.630095 11.036931 10.191300 21 22 23 24 25 21 C 0.000000 22 C 6.876784 0.000000 23 C 5.078009 8.854798 0.000000 24 C 7.823303 2.538617 9.811971 0.000000 25 C 2.090989 7.663038 5.632847 7.946727 0.000000 26 C 8.830336 3.025640 11.106163 1.403778 9.024913 27 C 8.032435 3.778109 9.783783 1.403214 7.807340 28 C 9.876315 4.409627 12.213703 2.425958 9.857758 29 C 9.166975 4.960031 11.019195 2.426840 8.751436 30 C 10.034221 5.219202 12.180025 2.803775 9.737581 31 C 11.263036 6.624129 13.451749 4.232349 10.817336 32 H 4.950174 4.211302 4.844288 5.688446 6.038103 33 H 3.198252 3.824949 6.132061 4.663646 3.871306 34 H 2.646799 4.614931 5.108167 6.065186 4.137726 35 H 6.410585 4.871241 5.727634 4.901489 6.527734 36 H 6.153593 5.781466 4.316187 6.398576 6.582293 37 H 7.009657 4.633968 5.932914 5.355711 7.593178 38 H 3.677151 5.671235 5.124491 5.634994 3.138959 39 H 4.687870 7.285960 3.372924 7.434736 4.276912 40 H 5.058047 8.515227 2.162728 9.989930 6.336224 41 H 5.779437 9.439955 2.145526 9.850531 5.539615 42 H 1.081144 6.945214 5.175753 8.212926 3.150609 43 H 7.615097 1.080595 9.826197 2.948858 8.471608 44 H 3.136736 8.480705 6.223315 8.508292 1.081490 45 H 8.949156 2.727918 11.342934 2.165834 9.369795 46 H 7.466081 4.044467 8.888065 2.147333 7.140486 47 H 10.706521 5.068283 13.198797 3.408812 10.746767 48 H 9.521440 5.902188 11.179212 3.409987 8.886040 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384961 2.789003 0.000000 29 C 2.790200 1.385863 2.427748 0.000000 30 C 2.412600 2.411734 1.403266 1.402069 0.000000 31 C 3.718232 3.718374 2.452907 2.452772 1.428574 32 H 6.810542 6.141276 8.078513 7.520844 8.394523 33 H 5.709044 5.019517 6.821893 6.254182 7.062586 34 H 7.066333 6.557445 8.293637 7.863283 8.651704 35 H 6.254953 4.669931 7.192685 5.859728 7.028298 36 H 7.706522 6.351064 8.763814 7.593519 8.719498 37 H 6.541133 5.516714 7.632867 6.771567 7.738170 38 H 6.935177 5.328441 7.797741 6.403716 7.570614 39 H 8.812806 7.053640 9.703297 8.130637 9.404524 40 H 11.149505 10.261707 12.389680 11.593804 12.599001 41 H 11.223852 9.516428 12.161500 10.598014 11.881654 42 H 9.152661 8.579784 10.278444 9.770041 10.565245 43 H 2.917243 4.325204 4.254284 5.325439 5.300716 44 H 9.583918 8.221099 10.304637 9.044692 10.060965 45 H 1.084869 3.405094 2.129866 3.874978 3.388647 46 H 3.393635 1.084040 3.872977 2.146729 3.397645 47 H 2.146536 3.873724 1.084727 3.410522 2.159892 48 H 3.875059 2.148179 3.410719 1.084865 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794724 0.000000 33 H 8.382336 3.251887 0.000000 34 H 10.014848 2.606335 1.778879 0.000000 35 H 8.269255 3.059454 4.266260 4.749376 0.000000 36 H 9.998222 2.496827 4.716694 4.527053 1.776032 37 H 9.045835 2.473877 4.854780 4.877602 1.774131 38 H 8.740442 4.034321 2.600996 3.460948 3.492677 39 H 10.554979 4.319230 4.530225 4.581235 3.546116 40 H 13.957820 4.494125 6.149640 4.650842 6.438252 41 H 13.028059 5.806164 6.602119 6.116152 5.556347 42 H 11.839888 4.914812 3.580355 2.546690 6.846287 43 H 6.635033 5.143141 4.667317 5.397791 5.926805 44 H 11.044156 6.969047 4.766352 5.189948 7.122280 45 H 4.580829 6.844902 5.868507 7.052492 6.735965 46 H 4.596573 5.573807 4.581818 6.084996 3.783879 47 H 2.676170 8.956427 7.685858 9.113643 8.221403 48 H 2.676180 8.048931 6.774870 8.409460 6.060514 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990198 4.822110 0.000000 39 H 3.171299 4.712052 2.412164 0.000000 40 H 4.931338 6.132846 6.056440 4.951063 0.000000 41 H 4.521484 6.288578 4.768526 2.498546 4.300570 42 H 6.420119 7.186948 4.508442 5.357844 4.701510 43 H 6.815354 5.592264 6.667705 8.347276 9.354874 44 H 7.266331 8.338918 3.662988 4.661231 7.154434 45 H 8.031493 6.781614 7.433840 9.307581 11.178372 46 H 5.501468 4.870551 4.464816 6.052264 9.516515 47 H 9.757861 8.562165 8.810835 10.753778 13.285751 48 H 7.826835 7.162804 6.519776 8.117132 11.943491 41 42 43 44 45 41 H 0.000000 42 H 6.242928 0.000000 43 H 10.485489 7.610468 0.000000 44 H 5.807218 4.167813 9.291547 0.000000 45 H 11.654933 9.149311 2.249784 10.010549 0.000000 46 H 8.507856 8.073987 4.798796 7.531014 4.298444 47 H 13.207259 11.061580 4.700680 11.199207 2.451512 48 H 10.550091 10.211178 6.348183 9.064459 4.959814 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.478978 4.306687 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741189 0.0623028 0.0594983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3193623197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000003 -0.000004 -0.000011 Rot= 1.000000 0.000010 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2518 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3530 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 -0.000004016 -0.000002090 -0.000006761 2 9 -0.000000718 -0.000002222 0.000000266 3 9 -0.000001706 0.000001340 -0.000000465 4 8 -0.000000164 -0.000000278 -0.000000855 5 7 -0.000004838 -0.000000863 0.000008207 6 7 0.000000143 -0.000001141 0.000003010 7 7 0.000000752 0.000001731 0.000000355 8 7 0.000005551 -0.000006629 0.000002182 9 7 -0.000004862 0.000001326 0.000001804 10 6 0.000002398 -0.000001716 0.000003916 11 6 0.000000397 0.000000412 -0.000001301 12 6 0.000001235 -0.000000165 -0.000003087 13 6 -0.000003076 0.000001038 -0.000007283 14 6 -0.000000490 -0.000001295 -0.000005440 15 6 0.000001905 -0.000000667 0.000000764 16 6 -0.000000342 -0.000002040 0.000003530 17 6 -0.000000048 0.000003082 0.000000908 18 6 -0.000003516 -0.000000610 -0.000002548 19 6 -0.000001388 -0.000000015 -0.000001861 20 6 -0.000003030 0.000001142 0.000001541 21 6 0.000000806 -0.000002309 0.000005526 22 6 0.000003729 -0.000003674 0.000000951 23 6 0.000004165 0.000002025 -0.000000969 24 6 0.000002626 -0.000000876 -0.000000812 25 6 -0.000002435 0.000004164 0.000006161 26 6 0.000004320 0.000000449 -0.000002991 27 6 -0.000000902 0.000002034 -0.000004017 28 6 -0.000005732 -0.000002337 0.000001076 29 6 -0.000000076 0.000000946 0.000003564 30 6 -0.000000147 0.000001687 -0.000002812 31 6 0.000005145 0.000003135 -0.000002719 32 1 0.000002513 -0.000002615 -0.000001454 33 1 0.000000288 -0.000000480 0.000002027 34 1 -0.000000652 -0.000003163 0.000000929 35 1 -0.000000437 0.000002514 -0.000001653 36 1 0.000000046 0.000001663 -0.000002890 37 1 -0.000000227 0.000000764 -0.000004629 38 1 0.000000279 0.000004038 0.000002089 39 1 0.000000984 0.000003047 0.000001768 40 1 0.000000863 -0.000001755 -0.000000059 41 1 -0.000000795 0.000003614 0.000000453 42 1 -0.000001014 -0.000002142 0.000004174 43 1 0.000002220 -0.000003322 -0.000002874 44 1 -0.000000430 0.000001311 0.000005688 45 1 -0.000000302 -0.000003408 -0.000000545 46 1 0.000000421 0.000001982 -0.000000865 47 1 0.000001143 -0.000001210 -0.000000430 48 1 -0.000000588 0.000003579 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008207 RMS 0.000002698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005331 RMS 0.000001196 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.55D-09 DEPred=-2.88D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.17D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00024 0.00225 0.00296 0.00348 0.00499 Eigenvalues --- 0.00598 0.00985 0.01286 0.01344 0.01493 Eigenvalues --- 0.01709 0.01790 0.01825 0.02035 0.02053 Eigenvalues --- 0.02062 0.02126 0.02132 0.02158 0.02165 Eigenvalues --- 0.02172 0.02173 0.02186 0.02203 0.02209 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02280 Eigenvalues --- 0.02465 0.02495 0.02509 0.02933 0.03821 Eigenvalues --- 0.04603 0.04915 0.05000 0.05150 0.05457 Eigenvalues --- 0.05602 0.05684 0.05688 0.05853 0.06215 Eigenvalues --- 0.06722 0.08033 0.08912 0.09320 0.12453 Eigenvalues --- 0.14801 0.15533 0.15922 0.15986 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16013 Eigenvalues --- 0.16076 0.16132 0.16329 0.16585 0.17028 Eigenvalues --- 0.17877 0.18725 0.19705 0.21989 0.22159 Eigenvalues --- 0.22585 0.22924 0.23190 0.23599 0.24026 Eigenvalues --- 0.24326 0.24487 0.24859 0.24958 0.25010 Eigenvalues --- 0.25069 0.25510 0.25860 0.26242 0.26478 Eigenvalues --- 0.27661 0.27992 0.29160 0.29594 0.31536 Eigenvalues --- 0.32041 0.33246 0.33972 0.34212 0.34449 Eigenvalues --- 0.34469 0.34507 0.34689 0.34824 0.35085 Eigenvalues --- 0.35399 0.35401 0.35440 0.35489 0.35496 Eigenvalues --- 0.35586 0.35698 0.35872 0.36123 0.36342 Eigenvalues --- 0.36757 0.41102 0.41203 0.41745 0.42490 Eigenvalues --- 0.42742 0.43005 0.44526 0.45594 0.46393 Eigenvalues --- 0.46695 0.46851 0.47258 0.47470 0.47551 Eigenvalues --- 0.47769 0.48239 0.49365 0.51216 0.52458 Eigenvalues --- 0.52812 0.55011 0.55718 0.56495 0.61013 Eigenvalues --- 0.64363 0.65371 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.02233269D-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=T Rises=F RFO-DIIS coefs: -0.01093 1.01093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050919 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00001 0.00000 -0.00001 3.30695 R2 3.23520 0.00000 0.00000 0.00000 0.00001 3.23520 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00001 0.00002 0.00001 2.53421 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00001 -0.00000 0.00001 0.00001 2.55385 R8 2.73978 0.00000 -0.00001 0.00002 0.00001 2.73979 R9 2.53607 -0.00000 0.00001 -0.00002 -0.00001 2.53606 R10 2.45480 -0.00000 0.00001 -0.00001 -0.00001 2.45480 R11 2.60331 -0.00000 -0.00001 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00001 -0.00001 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00001 0.00000 2.50288 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00001 2.55783 R15 2.19852 -0.00001 0.00000 -0.00001 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00001 -0.00002 -0.00001 2.92389 R18 2.90089 0.00000 0.00000 0.00001 0.00001 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00001 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00001 0.00001 0.00000 2.05946 R24 2.63800 0.00000 0.00001 -0.00000 0.00000 2.63800 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00001 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00002 0.00002 0.00001 2.61792 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00001 -0.00001 0.00000 2.77843 R34 2.62129 -0.00000 0.00002 -0.00002 -0.00001 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00001 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00001 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00001 -0.00001 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 -0.00000 -0.00001 -0.00001 2.61719 R44 2.05011 0.00000 -0.00001 0.00001 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00001 -0.00001 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00001 -0.00000 2.64952 R50 2.05010 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.003416 0.000006 NO RMS Displacement 0.000509 0.000004 NO Predicted change in Energy=-1.138871D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751479 -1.714746 2.562675 2 9 0 -3.569166 -1.142583 1.731984 3 9 0 -7.010382 -1.112064 -1.438066 4 8 0 -0.873551 0.290157 -1.258556 5 7 0 -2.130583 2.040701 0.730660 6 7 0 1.550246 -1.017763 0.229892 7 7 0 -1.823268 2.743094 -0.382258 8 7 0 -3.484651 3.761550 0.751039 9 7 0 8.660832 0.929976 -1.670606 10 6 0 -1.561274 -0.209865 -0.138843 11 6 0 -0.886734 -1.562331 0.256149 12 6 0 -1.438034 0.801574 1.025551 13 6 0 -3.038199 -0.457604 -0.476220 14 6 0 -0.805336 -2.513764 -0.940758 15 6 0 0.478399 -1.383441 0.866198 16 6 0 -3.968971 -0.907381 0.461916 17 6 0 -3.519367 -0.242553 -1.770080 18 6 0 2.652140 -0.968648 1.055260 19 6 0 -5.304180 -1.134733 0.170879 20 6 0 -4.851021 -0.456643 -2.113540 21 6 0 -3.122008 2.659656 1.390210 22 6 0 2.404191 -1.316252 2.361012 23 6 0 -5.722442 -0.899708 -1.130630 24 6 0 3.948829 -0.565557 0.491483 25 6 0 -2.665580 3.762687 -0.326554 26 6 0 5.113785 -0.522550 1.273546 27 6 0 4.033767 -0.212179 -0.863846 28 6 0 6.325715 -0.139203 0.723657 29 6 0 5.240751 0.172799 -1.425628 30 6 0 6.396724 0.211728 -0.633163 31 6 0 7.644577 0.607579 -1.204999 32 1 0 -1.527076 -2.012051 1.020923 33 1 0 -0.380027 1.026568 1.182354 34 1 0 -1.859181 0.401301 1.947573 35 1 0 -0.152215 -2.100572 -1.710771 36 1 0 -1.796867 -2.678031 -1.370267 37 1 0 -0.403937 -3.479778 -0.623591 38 1 0 -1.072177 1.245432 -1.315261 39 1 0 -2.815625 0.095563 -2.522204 40 1 0 -5.989082 -1.482447 0.934978 41 1 0 -5.210907 -0.286208 -3.121917 42 1 0 -3.535390 2.282978 2.315470 43 1 0 3.087301 -1.361330 3.197083 44 1 0 -2.679899 4.529000 -1.089563 45 1 0 5.080918 -0.791674 2.323993 46 1 0 3.135303 -0.243828 -1.469570 47 1 0 7.219349 -0.110159 1.337830 48 1 0 5.294424 0.444119 -2.474647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436822 0.000000 3 F 8.753035 4.678901 0.000000 4 O 4.611091 4.273455 6.297551 0.000000 5 N 5.076016 3.633933 6.201269 2.932834 0.000000 6 N 2.562361 5.336688 8.722116 3.130642 4.811806 7 N 5.930792 4.755698 6.548520 2.772501 1.351439 8 N 7.156580 5.001991 6.401178 4.786114 2.189803 9 N 9.352705 12.862580 15.805408 9.564706 11.111005 10 C 3.861566 2.898549 5.674039 1.405967 2.478950 11 C 2.833202 3.090262 6.369628 2.392952 3.841115 12 C 3.672680 2.969935 6.386115 2.407765 1.449835 13 C 5.017663 2.372191 4.139046 2.420103 2.919221 14 C 3.916139 4.081966 6.380804 2.822697 5.029222 15 C 1.749963 4.146129 7.839969 3.023784 4.306960 16 C 5.229500 1.352123 3.591936 3.738415 3.484693 17 C 6.259412 3.616212 3.612958 2.746959 3.660010 18 C 2.538006 6.260420 9.980058 4.401003 5.660034 19 C 6.536674 2.333963 2.345281 4.868683 4.524207 20 C 7.405255 4.111170 2.355564 4.136300 4.661221 21 C 5.959359 3.843668 6.111013 4.205478 1.342026 22 C 1.711994 6.008897 10.154254 5.140565 5.872935 23 C 7.497762 3.590284 1.341044 4.994386 5.001186 24 C 3.979135 7.641469 11.141190 5.200983 6.618839 25 C 7.072921 5.395898 6.623893 4.017270 2.090254 26 C 4.702435 8.717124 12.437676 6.551352 7.703626 27 C 4.977165 8.087557 11.095618 4.948728 6.754046 28 C 6.077535 9.996608 13.545145 7.479501 8.732755 29 C 6.294676 9.450681 12.318330 6.117709 7.904126 30 C 6.767088 10.331847 13.496325 7.297545 8.827238 31 C 8.191664 11.723352 14.757347 8.524208 10.067491 32 H 2.767165 2.330604 6.076449 3.305038 4.107709 33 H 3.271146 3.895885 7.443249 2.596903 2.072906 34 H 3.416365 2.313894 6.347258 3.356051 2.059653 35 H 4.384958 4.944275 6.934404 2.537796 5.198526 36 H 4.784352 3.888780 5.444040 3.110487 5.176069 37 H 3.821337 4.585836 7.065023 3.851770 5.940622 38 H 5.208336 4.606872 6.390238 0.977353 2.436897 39 H 6.469733 4.494324 4.497744 2.325151 3.851489 40 H 6.938193 2.570354 2.609899 5.841436 5.228990 41 H 8.360942 5.195098 2.599135 4.755731 5.453921 42 H 5.866868 3.475063 6.139293 4.881637 2.131619 43 H 2.446107 6.819305 11.113502 6.186151 6.699505 44 H 8.006095 6.396779 7.120123 4.610775 3.131548 45 H 4.433179 8.677417 12.667094 7.032831 7.909918 46 H 4.909706 7.483824 10.182816 4.049762 6.147328 47 H 6.775566 10.844967 14.532537 8.508613 9.613328 48 H 7.118543 9.938642 12.446062 6.288600 8.243410 6 7 8 9 10 6 N 0.000000 7 N 5.089142 0.000000 8 N 6.961581 2.254287 0.000000 9 N 7.613541 10.717443 12.704130 0.000000 10 C 3.235772 2.974535 4.501489 10.398893 0.000000 11 C 2.497221 4.452117 5.944560 10.053855 1.562110 12 C 3.587879 2.428957 3.609080 10.453365 1.547258 13 C 4.676130 3.424814 4.416644 11.841421 1.535091 14 C 3.026087 5.383555 7.029969 10.099522 2.553911 15 C 1.299023 4.887188 6.495379 8.873527 2.558838 16 C 5.525194 4.317712 4.702880 12.939685 2.577682 17 C 5.504708 3.703632 4.731817 12.236910 2.548751 18 C 1.377612 5.989388 7.754194 6.865821 4.444602 19 C 6.855678 5.240253 5.255555 14.236419 3.867901 20 C 6.839791 4.733174 5.278819 13.590035 3.844836 21 C 6.058028 2.198939 1.324469 12.296166 3.606667 22 C 2.315166 6.471108 7.940689 7.774640 4.816459 23 C 7.399794 5.388286 5.502337 14.509234 4.332995 24 C 2.454816 6.710268 8.605106 5.395760 5.557433 25 C 6.398087 1.323693 1.353546 11.752376 4.127456 26 C 3.746099 7.844031 9.620791 4.833157 6.830009 27 C 2.830743 6.578027 8.655922 4.833746 5.641819 28 C 4.880653 8.714161 10.557457 3.511183 7.934323 29 C 4.216398 7.589163 9.682440 3.511451 6.933238 30 C 5.073940 8.604595 10.590507 2.591978 7.984474 31 C 6.468502 9.740504 11.731723 1.163402 9.303364 32 H 3.329302 4.966694 6.102409 10.940444 2.143385 33 H 2.968573 2.734487 4.159909 9.480814 2.160942 34 H 4.072881 3.303544 3.919837 11.137387 2.194402 35 H 2.799467 5.293247 7.178448 9.319636 2.833933 36 H 4.064500 5.510486 6.986899 11.066679 2.768349 37 H 3.257113 6.387244 7.988569 10.134703 3.502391 38 H 3.792974 1.917713 4.052219 9.744601 1.934183 39 H 5.279617 3.545921 4.959957 11.538220 2.710552 40 H 7.586471 6.078184 5.814251 15.074111 4.730544 41 H 7.581753 5.306458 5.862090 14.000376 4.714274 42 H 6.411569 3.228127 2.153182 12.902218 4.016845 43 H 3.359285 7.332917 8.684330 7.746529 5.836396 44 H 7.099413 2.103225 2.150447 11.912294 4.961051 45 H 4.111207 8.214997 9.827258 5.633532 7.107937 46 H 2.449398 5.889939 8.049717 5.652406 4.881580 47 H 5.847222 9.636840 11.397809 3.494344 8.904484 48 H 4.844636 7.766912 9.923838 3.495030 7.272157 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526972 2.530093 0.000000 14 C 1.531156 3.906167 3.070711 0.000000 15 C 1.505905 2.910738 3.876302 2.488111 0.000000 16 C 3.157766 3.105455 1.395971 3.815304 4.491010 17 C 3.574658 3.638365 1.397084 3.634850 4.922775 18 C 3.676230 4.456915 5.914943 4.280842 2.221024 19 C 4.438912 4.407587 2.451920 4.834983 5.829540 20 C 4.749057 4.804734 2.442773 4.687721 6.175800 21 C 4.909961 2.534012 3.634267 6.129001 5.439131 22 C 3.914230 4.585994 6.197320 4.757814 2.438783 23 C 5.074081 5.089167 2.798012 5.178722 6.532361 24 C 4.942834 5.583240 7.054548 5.333752 3.585140 25 C 5.644436 3.478973 4.239351 6.575073 6.147348 26 C 6.174340 6.688882 8.337909 6.626014 4.732216 27 C 5.223852 5.876915 7.086832 5.359116 4.123779 28 C 7.366361 7.826366 9.445843 7.698097 5.979929 29 C 6.586738 7.142115 8.357020 6.633844 5.509477 30 C 7.548969 8.030112 9.459937 7.706659 6.310248 31 C 8.923381 9.354508 10.760456 9.011861 7.720630 32 H 1.094150 2.815037 2.634622 2.149609 2.107373 33 H 2.795891 1.092973 3.466917 4.149993 2.577788 34 H 2.768107 1.089820 2.828882 4.236820 3.133521 35 H 2.167486 4.190851 3.542931 1.090969 2.748221 36 H 2.172178 4.239853 2.696390 1.092976 3.443047 37 H 2.164172 4.703084 4.011806 1.093115 2.718937 38 H 3.222926 2.410448 2.733050 3.787216 3.751535 39 H 3.766760 3.870758 2.131099 3.653878 4.951698 40 H 5.147926 5.092837 3.427754 5.608317 6.468604 41 H 5.633675 5.711333 3.427791 5.397084 7.034002 42 H 5.103193 2.873560 3.943542 6.408193 5.626145 43 H 4.947974 5.465562 7.199418 5.796762 3.498554 44 H 6.490817 4.462022 5.036943 7.289489 6.982607 45 H 6.362606 6.835286 8.594931 6.947818 4.864004 46 H 4.570923 5.313559 6.256562 4.578306 3.716674 47 H 8.305866 8.710859 10.422513 8.681293 6.876343 48 H 7.049100 7.596391 8.616230 6.950465 6.139651 16 17 18 19 20 16 C 0.000000 17 C 2.371908 0.000000 18 C 6.647926 6.826218 0.000000 19 C 1.385343 2.783678 8.007043 0.000000 20 C 2.759375 1.391798 8.160935 2.425640 0.000000 21 C 3.781909 4.309078 6.827706 4.543791 4.997707 22 C 6.662653 7.301185 1.373789 8.015524 8.567301 23 C 2.368738 2.386271 8.655431 1.387121 1.386288 24 C 7.925230 7.809798 1.470281 9.276040 9.177982 25 C 4.912235 4.342196 7.250730 5.585192 5.076633 26 C 9.127064 9.158241 2.511244 10.494028 10.524925 27 C 8.141546 7.607366 2.482762 9.440287 8.975576 28 C 10.326624 10.156527 3.780621 11.685508 11.535591 29 C 9.463011 8.776721 3.762793 10.744954 10.134756 30 C 10.483284 9.991388 4.273871 11.805533 11.364419 31 C 11.829970 11.210517 5.702428 13.137694 12.573702 32 H 2.737815 3.858762 4.307635 3.969732 4.826257 33 H 4.140013 4.492548 3.631952 5.471891 5.749140 34 H 2.893274 4.122100 4.798437 4.169419 5.116621 35 H 4.551033 3.846228 4.098363 5.569218 4.994347 36 H 3.348153 3.009719 5.347788 4.130150 3.849009 37 H 4.528247 4.636806 4.296967 5.490246 5.579951 38 H 4.022981 2.899948 4.938831 5.077760 4.220659 39 H 3.352771 1.084097 6.620215 3.867716 2.148202 40 H 2.152983 3.867062 8.657319 1.083440 3.411879 41 H 3.843452 2.165797 8.929839 3.401647 1.084155 42 H 3.715111 4.803153 7.102585 4.405523 5.371455 43 H 7.581436 8.341009 2.220579 8.923352 9.593650 44 H 5.798538 4.892395 7.953303 6.368158 5.533438 45 H 9.240195 9.540853 2.745900 10.611496 10.883352 46 H 7.391999 6.661452 2.670875 8.643475 8.015071 47 H 11.250835 11.180190 4.655776 12.619441 12.558894 48 H 9.811241 8.868531 4.630099 11.037300 10.191753 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.077989 8.854787 0.000000 24 C 7.823454 2.538619 9.812053 0.000000 25 C 2.091001 7.662977 5.632838 7.946904 0.000000 26 C 8.829967 3.025631 11.106130 1.403779 9.024528 27 C 8.033264 3.778122 9.784043 1.403213 7.808297 28 C 9.876100 4.409617 12.213715 2.425958 9.857539 29 C 9.167831 4.960039 11.019478 2.426839 8.752447 30 C 10.034573 5.219207 12.180187 2.803782 9.738002 31 C 11.263457 6.624138 13.451938 4.232358 10.817842 32 H 4.950255 4.211276 4.844335 5.688426 6.038169 33 H 3.198224 3.824907 6.132033 4.663814 3.871292 34 H 2.646801 4.614896 5.108105 6.065310 4.137735 35 H 6.410579 4.871323 5.727658 4.901505 6.527700 36 H 6.153628 5.781504 4.316248 6.398569 6.582313 37 H 7.009705 4.634036 5.932988 5.355618 7.593192 38 H 3.677147 5.671186 5.124517 5.635114 3.138956 39 H 4.687796 7.285980 3.372926 7.434866 4.276820 40 H 5.058100 8.515177 2.162733 9.989967 6.336289 41 H 5.779353 9.439980 2.145525 9.850657 5.539521 42 H 1.081146 6.945153 5.175741 8.213075 3.150619 43 H 7.615027 1.080594 9.826177 2.948856 8.471553 44 H 3.136747 8.480649 6.223314 8.508481 1.081491 45 H 8.948275 2.727896 11.342781 2.165836 9.368876 46 H 7.467429 4.044499 8.888459 2.147338 7.142051 47 H 10.705992 5.068264 13.198736 3.408811 10.746206 48 H 9.522712 5.902198 11.179606 3.409985 8.887568 26 27 28 29 30 26 C 0.000000 27 C 2.414791 0.000000 28 C 1.384958 2.788998 0.000000 29 C 2.790192 1.385863 2.427739 0.000000 30 C 2.412600 2.411738 1.403266 1.402067 0.000000 31 C 3.718237 3.718378 2.452915 2.452772 1.428576 32 H 6.810541 6.141244 8.078506 7.520815 8.394511 33 H 5.708770 5.020260 6.821759 6.254889 7.062891 34 H 7.066121 6.557993 8.293530 7.863824 8.651943 35 H 6.255162 4.669663 7.192842 5.859488 7.028270 36 H 7.706683 6.350841 8.763932 7.593310 8.719460 37 H 6.541375 5.516171 7.633003 6.771047 7.737978 38 H 6.934970 5.329078 7.797641 6.404356 7.570885 39 H 8.812794 7.054009 9.703341 8.131029 9.404752 40 H 11.149425 10.261913 12.389640 11.594026 12.599107 41 H 11.223868 9.516741 12.161566 10.598360 11.881875 42 H 9.152312 8.580559 10.278239 9.770839 10.565576 43 H 2.917221 4.325215 4.254263 5.325444 5.300715 44 H 9.583525 8.222107 10.304414 9.045779 10.061423 45 H 1.084871 3.405092 2.129862 3.874972 3.388647 46 H 3.393635 1.084039 3.872972 2.146723 3.397643 47 H 2.146532 3.873721 1.084728 3.410516 2.159893 48 H 3.875052 2.148176 3.410714 1.084866 2.158734 31 32 33 34 35 31 C 0.000000 32 H 9.794713 0.000000 33 H 8.382677 3.251921 0.000000 34 H 10.015123 2.606384 1.778881 0.000000 35 H 8.269211 3.059449 4.266272 4.749377 0.000000 36 H 9.998170 2.496819 4.716711 4.527055 1.776030 37 H 9.045612 2.473882 4.854809 4.877642 1.774129 38 H 8.740756 4.034337 2.600971 3.460927 3.492635 39 H 10.555237 4.319276 4.530194 4.581175 3.546152 40 H 13.957950 4.494147 6.149622 4.650799 6.438251 41 H 13.028311 5.806226 6.602085 6.116082 5.556403 42 H 11.840283 4.914920 3.580339 2.546710 6.846312 43 H 6.635035 5.143111 4.667286 5.397761 5.926885 44 H 11.044712 6.969110 4.766345 5.189959 7.122241 45 H 4.580834 6.844918 5.867816 7.051940 6.736335 46 H 4.596568 5.573773 4.583029 6.085879 3.783312 47 H 2.676181 8.956426 7.685495 9.113347 8.221658 48 H 2.676181 8.048891 6.775861 8.410228 6.060102 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990208 4.822091 0.000000 39 H 3.171380 4.712116 2.412161 0.000000 40 H 4.931353 6.132888 6.056472 4.951066 0.000000 41 H 4.521588 6.288679 4.768544 2.498555 4.300575 42 H 6.420181 7.187032 4.508450 5.357791 4.701573 43 H 6.815386 5.592326 6.667662 8.347294 9.354812 44 H 7.266349 8.338925 3.662994 4.661142 7.154506 45 H 8.031801 6.782167 7.433340 9.307428 11.178168 46 H 5.501046 4.869628 4.465937 6.052832 9.516850 47 H 9.758069 8.562476 8.810557 10.753738 13.285635 48 H 7.826486 7.162032 6.520728 8.117676 11.943815 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485509 7.610404 0.000000 44 H 5.807125 4.167820 9.291497 0.000000 45 H 11.654831 9.148460 2.249734 10.009606 0.000000 46 H 8.508306 8.075234 4.798829 7.532653 4.298449 47 H 13.207255 11.061070 4.700646 11.198622 2.451503 48 H 10.550560 10.212357 6.348193 9.066120 4.959809 46 47 48 46 H 0.000000 47 H 4.957700 0.000000 48 H 2.478962 4.306685 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741265 0.0623000 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3095851836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000003 -0.000027 0.000006 Rot= 1.000000 -0.000008 -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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2831 2650. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 6 cycles NFock= 6 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 -0.000001113 -0.000004332 -0.000003585 2 9 0.000000323 -0.000002334 -0.000000853 3 9 0.000001196 0.000001426 0.000000375 4 8 0.000001244 -0.000000114 -0.000000152 5 7 0.000000050 -0.000003515 0.000002843 6 7 0.000001184 0.000000076 -0.000001689 7 7 0.000003450 0.000000336 0.000002595 8 7 0.000001084 -0.000001612 0.000006183 9 7 -0.000000160 0.000002496 -0.000000516 10 6 0.000000659 0.000001822 0.000000117 11 6 -0.000000364 -0.000001231 -0.000000523 12 6 0.000000185 0.000000149 0.000001249 13 6 -0.000001504 0.000000279 -0.000002480 14 6 0.000000252 -0.000000447 -0.000004835 15 6 0.000000475 -0.000000266 0.000000624 16 6 -0.000002248 -0.000001502 0.000000790 17 6 -0.000000781 0.000001798 -0.000000056 18 6 -0.000003153 -0.000003271 -0.000002338 19 6 0.000003297 -0.000000414 0.000002052 20 6 -0.000000547 0.000002043 0.000001188 21 6 -0.000001547 0.000001138 0.000002966 22 6 0.000002045 -0.000001056 -0.000000344 23 6 -0.000002099 0.000001782 -0.000003547 24 6 0.000002048 -0.000000265 -0.000000344 25 6 -0.000003673 -0.000001012 0.000007909 26 6 0.000001844 -0.000001145 -0.000000584 27 6 -0.000000638 0.000002103 -0.000004160 28 6 -0.000000858 -0.000001451 0.000001500 29 6 -0.000000677 0.000001726 0.000000363 30 6 0.000000199 0.000001577 -0.000002966 31 6 -0.000001120 0.000001491 0.000001076 32 1 0.000000644 -0.000000832 -0.000002235 33 1 0.000000279 -0.000001649 0.000001482 34 1 0.000000198 -0.000002349 0.000000358 35 1 -0.000000060 0.000002442 -0.000002191 36 1 0.000000345 0.000002011 -0.000002473 37 1 -0.000000416 0.000001170 -0.000003850 38 1 -0.000000758 0.000002225 0.000002141 39 1 0.000000320 0.000002918 0.000001449 40 1 -0.000000338 -0.000001626 -0.000000905 41 1 -0.000000966 0.000003563 0.000000273 42 1 0.000000176 -0.000002571 0.000003081 43 1 0.000001475 -0.000003324 -0.000002349 44 1 0.000000047 0.000000704 0.000006029 45 1 -0.000000429 -0.000002936 -0.000001763 46 1 0.000000402 0.000001936 -0.000000182 47 1 0.000000516 -0.000001284 -0.000001067 48 1 -0.000000489 0.000003328 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007909 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002739 RMS 0.000000680 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.56D-10 DEPred=-1.14D-09 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.64D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00202 0.00273 0.00348 0.00494 Eigenvalues --- 0.00554 0.00985 0.01285 0.01347 0.01489 Eigenvalues --- 0.01750 0.01794 0.01848 0.02050 0.02062 Eigenvalues --- 0.02119 0.02126 0.02132 0.02160 0.02162 Eigenvalues --- 0.02172 0.02174 0.02186 0.02203 0.02209 Eigenvalues --- 0.02229 0.02236 0.02261 0.02268 0.02281 Eigenvalues --- 0.02461 0.02497 0.02507 0.02929 0.03834 Eigenvalues --- 0.04662 0.04894 0.05012 0.05194 0.05491 Eigenvalues --- 0.05597 0.05677 0.05693 0.05880 0.06239 Eigenvalues --- 0.06780 0.08035 0.08940 0.09322 0.12396 Eigenvalues --- 0.14834 0.15177 0.15725 0.15974 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16016 Eigenvalues --- 0.16081 0.16088 0.16297 0.16306 0.17093 Eigenvalues --- 0.17845 0.18588 0.19683 0.21959 0.22031 Eigenvalues --- 0.22550 0.22791 0.23343 0.23574 0.24040 Eigenvalues --- 0.24348 0.24499 0.24818 0.24942 0.25005 Eigenvalues --- 0.25047 0.25486 0.25875 0.26370 0.26530 Eigenvalues --- 0.27625 0.28039 0.29104 0.29792 0.30841 Eigenvalues --- 0.31956 0.32709 0.34107 0.34293 0.34458 Eigenvalues --- 0.34486 0.34517 0.34650 0.34855 0.35143 Eigenvalues --- 0.35400 0.35403 0.35444 0.35484 0.35494 Eigenvalues --- 0.35574 0.35658 0.35884 0.35982 0.36175 Eigenvalues --- 0.37025 0.41198 0.41358 0.41742 0.42416 Eigenvalues --- 0.42637 0.43014 0.44565 0.45524 0.46383 Eigenvalues --- 0.46445 0.46781 0.47375 0.47500 0.47561 Eigenvalues --- 0.47848 0.48210 0.49230 0.51045 0.51742 Eigenvalues --- 0.52842 0.53844 0.55263 0.56507 0.61238 Eigenvalues --- 0.64176 0.65814 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.28635104D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52240 0.67525 -0.19765 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025317 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 0.00001 -0.00001 -0.00000 3.30695 R2 3.23520 0.00000 -0.00000 0.00001 0.00001 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00001 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60331 -0.00000 0.00000 -0.00001 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00001 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00001 0.00001 2.90091 R19 2.89346 0.00000 -0.00000 0.00001 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00001 0.00000 2.63801 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00001 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00001 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00001 0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00001 0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00001 0.00001 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87151 0.00000 0.00001 -0.00001 0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00001 0.00000 1.94720 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00001 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00001 -0.00001 1.92646 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89616 0.00000 -0.00000 0.00001 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00001 2.19320 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00001 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00001 -0.00001 2.05663 A44 2.09193 0.00000 -0.00000 0.00001 0.00001 2.09194 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07769 0.00000 -0.00000 0.00000 -0.00000 2.07769 A47 2.20558 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A55 2.14406 0.00000 -0.00000 0.00001 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00001 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00001 -0.00001 1.92313 A58 2.10531 0.00000 -0.00000 0.00001 0.00001 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00001 2.25474 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00001 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 0.00000 2.00195 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15827 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00001 2.10213 A71 2.07102 0.00000 0.00000 0.00000 0.00001 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 0.00000 -0.00000 2.07393 A74 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14152 0.00000 -0.00000 0.00001 0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 0.00001 0.00001 0.00002 0.00709 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00372 -0.00000 -0.00001 -0.00001 -0.00002 -0.00374 D4 3.14025 -0.00000 -0.00005 -0.00000 -0.00005 3.14020 D5 -2.80454 0.00000 0.00000 -0.00000 0.00000 -2.80454 D6 -0.72528 -0.00000 -0.00000 0.00000 -0.00000 -0.72528 D7 1.39718 0.00000 0.00000 -0.00000 0.00000 1.39718 D8 3.11389 -0.00000 -0.00001 -0.00001 -0.00002 3.11387 D9 -0.00123 -0.00000 -0.00000 -0.00001 -0.00001 -0.00124 D10 -0.98136 -0.00000 -0.00001 -0.00001 -0.00002 -0.98138 D11 1.10576 -0.00000 -0.00001 -0.00001 -0.00002 1.10574 D12 -3.11959 -0.00000 -0.00001 -0.00001 -0.00002 -3.11960 D13 2.12749 -0.00000 -0.00002 -0.00001 -0.00003 2.12746 D14 -2.06858 0.00000 -0.00003 -0.00001 -0.00003 -2.06861 D15 -0.01074 0.00000 -0.00002 -0.00001 -0.00003 -0.01077 D16 -0.00376 0.00000 -0.00001 0.00001 0.00000 -0.00376 D17 -3.13851 0.00000 -0.00000 0.00001 0.00001 -3.13850 D18 -3.11534 -0.00000 0.00000 0.00001 0.00001 -3.11532 D19 0.03310 -0.00000 0.00001 0.00001 0.00002 0.03312 D20 -0.00830 -0.00000 0.00000 -0.00001 -0.00000 -0.00830 D21 -3.12054 0.00000 0.00001 0.00000 0.00001 -3.12053 D22 0.00543 -0.00000 -0.00001 -0.00000 -0.00002 0.00542 D23 -3.13697 -0.00000 0.00002 0.00000 0.00002 -3.13695 D24 0.00591 0.00000 0.00001 0.00000 0.00001 0.00592 D25 -3.14031 0.00000 -0.00000 0.00000 -0.00000 -3.14031 D26 0.00684 0.00000 0.00001 -0.00001 0.00001 0.00684 D27 3.14126 0.00000 0.00001 -0.00001 -0.00000 3.14126 D28 -0.00809 -0.00000 -0.00001 0.00000 -0.00001 -0.00811 D29 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92413 0.00000 -0.00002 0.00003 0.00001 -0.92411 D31 1.24691 -0.00000 -0.00002 0.00003 0.00001 1.24692 D32 -2.98851 -0.00000 -0.00001 0.00002 0.00001 -2.98850 D33 -2.99424 0.00000 -0.00002 0.00003 0.00002 -2.99422 D34 -0.82320 -0.00000 -0.00002 0.00003 0.00001 -0.82319 D35 1.22457 -0.00000 -0.00002 0.00003 0.00001 1.22458 D36 1.17207 0.00000 -0.00001 0.00003 0.00002 1.17209 D37 -2.94007 0.00000 -0.00002 0.00003 0.00001 -2.94006 D38 -0.89231 -0.00000 -0.00001 0.00002 0.00001 -0.89230 D39 1.15756 0.00000 -0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 0.00000 -0.92706 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07493 0.00000 0.00000 0.00000 0.00000 -3.07493 D43 1.12362 -0.00000 0.00000 -0.00000 -0.00000 1.12362 D44 -0.97641 -0.00000 0.00000 -0.00000 0.00000 -0.97641 D45 -0.96842 -0.00000 -0.00001 0.00001 -0.00000 -0.96842 D46 -3.05305 -0.00000 -0.00000 0.00000 -0.00000 -3.05305 D47 1.13010 -0.00000 -0.00000 0.00000 -0.00000 1.13010 D48 -3.09924 -0.00000 0.00000 0.00000 0.00000 -3.09923 D49 0.04736 -0.00000 0.00002 -0.00001 0.00000 0.04737 D50 1.12373 -0.00000 0.00000 0.00000 0.00000 1.12374 D51 -2.01285 -0.00000 0.00001 -0.00001 0.00000 -2.01285 D52 -0.98911 0.00000 0.00001 -0.00000 0.00001 -0.98910 D53 2.15749 0.00000 0.00002 -0.00002 0.00001 2.15750 D54 1.12780 -0.00000 -0.00001 0.00003 0.00002 1.12782 D55 -0.97544 0.00000 -0.00001 0.00003 0.00002 -0.97542 D56 -3.06332 0.00000 -0.00001 0.00003 0.00002 -3.06330 D57 -1.07250 0.00000 -0.00000 0.00003 0.00003 -1.07247 D58 3.10745 0.00000 -0.00001 0.00003 0.00003 3.10748 D59 1.01957 0.00000 -0.00001 0.00003 0.00003 1.01959 D60 -3.11785 -0.00000 -0.00001 0.00003 0.00002 -3.11782 D61 1.06210 0.00000 -0.00001 0.00004 0.00002 1.06213 D62 -1.02578 0.00000 -0.00001 0.00004 0.00002 -1.02576 D63 1.92779 0.00000 0.00005 -0.00002 0.00003 1.92783 D64 -1.24512 -0.00000 0.00004 -0.00002 0.00002 -1.24510 D65 -2.17216 -0.00000 0.00005 -0.00002 0.00003 -2.17213 D66 0.93812 -0.00000 0.00004 -0.00003 0.00001 0.93813 D67 -0.10993 0.00000 0.00005 -0.00002 0.00004 -0.10990 D68 3.00034 -0.00000 0.00004 -0.00003 0.00002 3.00036 D69 -0.00118 -0.00000 0.00001 -0.00001 0.00000 -0.00118 D70 3.14144 0.00000 0.00001 -0.00001 0.00000 3.14145 D71 3.13561 -0.00000 -0.00001 0.00001 0.00000 3.13561 D72 -0.00495 0.00000 -0.00000 0.00001 0.00000 -0.00495 D73 3.14117 0.00000 -0.00001 0.00001 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00001 0.00001 -0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00001 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 D86 3.13894 0.00000 0.00006 0.00000 0.00006 3.13900 D87 -3.14073 0.00000 -0.00002 0.00001 -0.00001 -3.14074 D88 -0.00177 -0.00000 0.00002 -0.00000 0.00002 -0.00176 D89 -3.11815 0.00000 0.00041 0.00000 0.00041 -3.11774 D90 0.02380 0.00000 0.00041 0.00001 0.00041 0.02421 D91 0.02253 0.00000 0.00044 0.00001 0.00045 0.02298 D92 -3.11871 0.00000 0.00044 0.00001 0.00045 -3.11826 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00002 0.00000 0.00003 -3.14083 D102 0.00233 0.00000 0.00005 0.00001 0.00006 0.00239 D103 0.00039 0.00000 0.00002 0.00000 0.00002 0.00041 D104 -3.13961 0.00000 0.00005 0.00000 0.00006 -3.13956 D105 3.14112 0.00000 -0.00002 -0.00000 -0.00002 3.14109 D106 0.00055 0.00000 -0.00001 -0.00001 -0.00002 0.00053 D107 -0.00014 -0.00000 -0.00002 -0.00000 -0.00002 -0.00016 D108 -3.14071 -0.00000 -0.00001 -0.00000 -0.00001 -3.14072 D109 -0.00038 0.00000 -0.00001 -0.00000 -0.00001 -0.00039 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00004 -0.00000 -0.00004 3.13961 D112 -0.00115 -0.00000 -0.00002 -0.00000 -0.00003 -0.00118 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14132 -0.00000 0.00001 -0.00000 0.00001 -3.14132 D115 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00001 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00002 -0.00000 -0.00002 3.14090 D120 -0.00059 -0.00000 -0.00001 -0.00000 -0.00001 -0.00060 D121 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001686 0.000006 NO RMS Displacement 0.000253 0.000004 NO Predicted change in Energy=-4.561489D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751478 -1.714719 2.562729 2 9 0 -3.569163 -1.142485 1.732034 3 9 0 -7.010391 -1.112099 -1.438001 4 8 0 -0.873540 0.290067 -1.258593 5 7 0 -2.130540 2.040721 0.730553 6 7 0 1.550236 -1.017782 0.229930 7 7 0 -1.823208 2.743067 -0.382392 8 7 0 -3.484605 3.761573 0.750842 9 7 0 8.660768 0.930132 -1.670575 10 6 0 -1.561266 -0.209892 -0.138853 11 6 0 -0.886741 -1.562349 0.256203 12 6 0 -1.438007 0.801599 1.025494 13 6 0 -3.038198 -0.457632 -0.476212 14 6 0 -0.805340 -2.513832 -0.940666 15 6 0 0.478391 -1.383441 0.866251 16 6 0 -3.968971 -0.907348 0.461955 17 6 0 -3.519370 -0.242644 -1.770080 18 6 0 2.652133 -0.968657 1.055291 19 6 0 -5.304182 -1.134700 0.170936 20 6 0 -4.851028 -0.456737 -2.113523 21 6 0 -3.121973 2.659707 1.390064 22 6 0 2.404191 -1.316214 2.361057 23 6 0 -5.722449 -0.899739 -1.130585 24 6 0 3.948817 -0.565560 0.491505 25 6 0 -2.665526 3.762659 -0.326744 26 6 0 5.113868 -0.523011 1.273450 27 6 0 4.033647 -0.211707 -0.863709 28 6 0 6.325786 -0.139621 0.723565 29 6 0 5.240619 0.173313 -1.425485 30 6 0 6.396686 0.211802 -0.633134 31 6 0 7.644526 0.607697 -1.204966 32 1 0 -1.527091 -2.012028 1.020993 33 1 0 -0.379995 1.026585 1.182278 34 1 0 -1.859153 0.401373 1.947536 35 1 0 -0.152192 -2.100682 -1.710678 36 1 0 -1.796866 -2.678089 -1.370190 37 1 0 -0.403973 -3.479843 -0.623452 38 1 0 -1.072157 1.245342 -1.315341 39 1 0 -2.815623 0.095424 -2.522221 40 1 0 -5.989088 -1.482366 0.935054 41 1 0 -5.210919 -0.286352 -3.121907 42 1 0 -3.535366 2.283075 2.315337 43 1 0 3.087302 -1.361228 3.197130 44 1 0 -2.679832 4.528938 -1.089786 45 1 0 5.081084 -0.792560 2.323790 46 1 0 3.135109 -0.243017 -1.469340 47 1 0 7.219498 -0.110936 1.337642 48 1 0 5.294212 0.445011 -2.474411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753035 4.678900 0.000000 4 O 4.611112 4.273457 6.297554 0.000000 5 N 5.076045 3.633923 6.201278 2.932838 0.000000 6 N 2.562360 5.336676 8.722112 3.130633 4.811775 7 N 5.930818 4.755698 6.548549 2.772509 1.351440 8 N 7.156613 5.001967 6.401164 4.786110 2.189803 9 N 9.352698 12.862530 15.805379 9.564646 11.110857 10 C 3.861585 2.898550 5.674040 1.405967 2.478951 11 C 2.833204 3.090267 6.369627 2.392953 3.841114 12 C 3.672710 2.969930 6.386119 2.407766 1.449833 13 C 5.017677 2.372192 4.139044 2.420107 2.919228 14 C 3.916127 4.081989 6.380819 2.822690 5.029223 15 C 1.749961 4.146122 7.839965 3.023790 4.306950 16 C 5.229507 1.352123 3.591934 3.738419 3.484693 17 C 6.259424 3.616213 3.612957 2.746964 3.660023 18 C 2.538005 6.260408 9.980052 4.401001 5.660015 19 C 6.536675 2.333962 2.345280 4.868686 4.524209 20 C 7.405264 4.111172 2.355563 4.136306 4.661235 21 C 5.959394 3.843642 6.110996 4.205476 1.342028 22 C 1.711998 6.008894 10.154253 5.140576 5.872933 23 C 7.497766 3.590286 1.341043 4.994391 5.001195 24 C 3.979135 7.641451 11.141182 5.200968 6.618793 25 C 7.072952 5.395883 6.623897 4.017269 2.090253 26 C 4.702431 8.717171 12.437711 6.551442 7.703825 27 C 4.977163 8.087456 11.095553 4.948555 6.753688 28 C 6.077529 9.996637 13.545172 7.479564 8.732891 29 C 6.294673 9.450582 12.318266 6.117551 7.903778 30 C 6.767082 10.331808 13.496305 7.297501 8.827128 31 C 8.191657 11.723306 14.757323 8.524155 10.067359 32 H 2.767168 2.330610 6.076439 3.305039 4.107710 33 H 3.271181 3.895881 7.443251 2.596901 2.072906 34 H 3.416388 2.313886 6.347260 3.356052 2.059651 35 H 4.384928 4.944300 6.934446 2.537795 5.198528 36 H 4.784349 3.888819 5.444057 3.110456 5.176063 37 H 3.821319 4.585846 7.065016 3.851768 5.940622 38 H 5.208362 4.606870 6.390242 0.977353 2.436901 39 H 6.469741 4.494321 4.497747 2.325150 3.851500 40 H 6.938195 2.570357 2.609895 5.841441 5.228991 41 H 8.360951 5.195101 2.599134 4.755739 5.453939 42 H 5.866907 3.475032 6.139264 4.881636 2.131622 43 H 2.446118 6.819302 11.113502 6.186155 6.699488 44 H 8.006124 6.396766 7.120134 4.610772 3.131546 45 H 4.433165 8.677522 12.667160 7.033000 7.910335 46 H 4.909703 7.483655 10.182703 4.049427 6.146710 47 H 6.775562 10.845038 14.532593 8.508732 9.613605 48 H 7.118542 9.938498 12.445963 6.288354 8.242878 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961552 2.254288 0.000000 9 N 7.613537 10.717271 12.703952 0.000000 10 C 3.235759 2.974541 4.501481 10.398837 0.000000 11 C 2.497219 4.452121 5.944553 10.053848 1.562112 12 C 3.587849 2.428954 3.609078 10.453256 1.547259 13 C 4.676124 3.424833 4.416632 11.841376 1.535094 14 C 3.026087 5.383559 7.029962 10.099547 2.553912 15 C 1.299024 4.887180 6.495370 8.873522 2.558838 16 C 5.525186 4.317725 4.702860 12.939642 2.577685 17 C 5.504706 3.703663 4.731809 12.236873 2.548754 18 C 1.377610 5.989365 7.754180 6.865816 4.444596 19 C 6.855669 5.240270 5.255535 14.236380 3.867901 20 C 6.839790 4.733208 5.278811 13.590005 3.844839 21 C 6.058001 2.198941 1.324468 12.296013 3.606660 22 C 2.315168 6.471103 7.940695 7.774630 4.816466 23 C 7.399790 5.388313 5.502323 14.509202 4.332997 24 C 2.454815 6.710214 8.605062 5.395754 5.557415 25 C 6.398058 1.323693 1.353544 11.752192 4.127451 26 C 3.746092 7.844240 9.621045 4.833156 6.830085 27 C 2.830748 6.577621 8.655509 4.833743 5.641673 28 C 4.880647 8.714306 10.557643 3.511185 7.934374 29 C 4.216400 7.588763 9.682021 3.511447 6.933103 30 C 5.073937 8.604466 10.590382 2.591977 7.984432 31 C 6.468498 9.740350 11.731567 1.163402 9.303314 32 H 3.329301 4.966700 6.102403 10.940443 2.143386 33 H 2.968533 2.734477 4.159916 9.480689 2.160940 34 H 4.072850 3.303542 3.919836 11.137282 2.194402 35 H 2.799445 5.293255 7.178447 9.319640 2.833939 36 H 4.064493 5.510479 6.986880 11.066689 2.768338 37 H 3.257137 6.387249 7.988560 10.134786 3.502391 38 H 3.792959 1.917721 4.052214 9.744505 1.934182 39 H 5.279610 3.545951 4.959952 11.538179 2.710548 40 H 7.586464 6.078199 5.814230 15.074074 4.730546 41 H 7.581756 5.306498 5.862086 14.000353 4.714279 42 H 6.411546 3.228129 2.153178 12.902078 4.016840 43 H 3.359286 7.332893 8.684318 7.746508 5.836398 44 H 7.099382 2.103223 2.150446 11.912092 4.961046 45 H 4.111187 8.215432 9.827783 5.633538 7.108089 46 H 2.449408 5.889232 8.049010 5.652405 4.881314 47 H 5.847215 9.637136 11.398179 3.494345 8.904586 48 H 4.844644 7.766291 9.923178 3.495024 7.271954 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526974 2.530097 0.000000 14 C 1.531157 3.906166 3.070721 0.000000 15 C 1.505905 2.910728 3.876303 2.488112 0.000000 16 C 3.157769 3.105456 1.395973 3.815324 4.491008 17 C 3.574658 3.638372 1.397083 3.634856 4.922778 18 C 3.676226 4.456898 5.914940 4.280833 2.221021 19 C 4.438912 4.407588 2.451919 4.835002 5.829536 20 C 4.749058 4.804742 2.442773 4.687731 6.175802 21 C 4.909956 2.534013 3.634255 6.128997 5.439122 22 C 3.914233 4.585995 6.197326 4.757810 2.438785 23 C 5.074082 5.089172 2.798011 5.178737 6.532361 24 C 4.942831 5.583201 7.054537 5.333750 3.585139 25 C 5.644432 3.478969 4.239349 6.575069 6.147340 26 C 6.174328 6.689031 8.337972 6.625912 4.732209 27 C 5.223854 5.876638 7.086722 5.359244 4.123780 28 C 7.366351 7.826464 9.445887 7.698020 5.979922 29 C 6.586739 7.141854 8.356915 6.633960 5.509478 30 C 7.548963 8.030026 9.459905 7.706675 6.310243 31 C 8.923375 9.354408 10.760418 9.011883 7.720625 32 H 1.094149 2.815041 2.634619 2.149613 2.107374 33 H 2.795887 1.092973 3.466920 4.149983 2.577775 34 H 2.768103 1.089820 2.828885 4.236821 3.133504 35 H 2.167484 4.190846 3.542958 1.090969 2.748205 36 H 2.172179 4.239848 2.696392 1.092975 3.443048 37 H 2.164172 4.703084 4.011805 1.093114 2.718949 38 H 3.222927 2.410448 2.733052 3.787210 3.751538 39 H 3.766754 3.870760 2.131094 3.653870 4.951697 40 H 5.147930 5.092839 3.427755 5.608341 6.468601 41 H 5.633677 5.711343 3.427792 5.397092 7.034007 42 H 5.103189 2.873566 3.943526 6.408191 5.626139 43 H 4.947981 5.465551 7.199422 5.796768 3.498558 44 H 6.490812 4.462017 5.036942 7.289483 6.982598 45 H 6.362580 6.835602 8.595052 6.947621 4.863984 46 H 4.570931 5.313078 6.256363 4.578563 3.716678 47 H 8.305855 8.711059 10.422600 8.681166 6.876337 48 H 7.049108 7.596003 8.616068 6.950659 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371910 0.000000 18 C 6.647919 6.826218 0.000000 19 C 1.385341 2.783678 8.007034 0.000000 20 C 2.759377 1.391798 8.160935 2.425641 0.000000 21 C 3.781888 4.309070 6.827694 4.543769 4.997697 22 C 6.662654 7.301193 1.373789 8.015522 8.567308 23 C 2.368740 2.386271 8.655427 1.387123 1.386287 24 C 7.925217 7.809792 1.470283 9.276027 9.177978 25 C 4.912227 4.342202 7.250715 5.585187 5.076642 26 C 9.127114 9.158301 2.511242 10.494068 10.524977 27 C 8.141450 7.607268 2.482763 9.440204 8.975496 28 C 10.326658 10.156573 3.780617 11.685535 11.535632 29 C 9.462918 8.776626 3.762792 10.744873 10.134678 30 C 10.483252 9.991363 4.273867 11.805504 11.364399 31 C 11.829932 11.210486 5.702424 13.137659 12.573677 32 H 2.737813 3.858754 4.307634 3.969726 4.826249 33 H 4.140014 4.492553 3.631929 5.471890 5.749146 34 H 2.893274 4.122105 4.798415 4.169419 5.116626 35 H 4.551064 3.846261 4.098329 5.569255 4.994387 36 H 3.348182 3.009704 5.347776 4.130180 3.849007 37 H 4.528250 4.636800 4.296978 5.490246 5.579945 38 H 4.022982 2.899955 4.938828 5.077761 4.220667 39 H 3.352771 1.084097 6.620212 3.867716 2.148207 40 H 2.152984 3.867062 8.657312 1.083441 3.411879 41 H 3.843454 2.165799 8.929843 3.401648 1.084155 42 H 3.715082 4.803139 7.102578 4.405491 5.371437 43 H 7.581437 8.341014 2.220576 8.923350 9.593655 44 H 5.798533 4.892405 7.953286 6.368157 5.533451 45 H 9.240298 9.540963 2.745888 10.611578 10.883444 46 H 7.391832 6.661270 2.670876 8.643335 8.014925 47 H 11.250909 11.180276 4.655774 12.619503 12.558970 48 H 9.811100 8.868381 4.630101 11.037179 10.191628 21 22 23 24 25 21 C 0.000000 22 C 6.876720 0.000000 23 C 5.077973 8.854789 0.000000 24 C 7.823415 2.538617 9.812045 0.000000 25 C 2.090998 7.662980 5.632841 7.946857 0.000000 26 C 8.830197 3.025626 11.106173 1.403778 9.024775 27 C 8.032896 3.778118 9.783968 1.403215 7.807870 28 C 9.876265 4.409610 12.213747 2.425955 9.857719 29 C 9.167465 4.960032 11.019404 2.426837 8.752015 30 C 10.034463 5.219198 12.180165 2.803777 9.737872 31 C 11.263322 6.624127 13.451911 4.232353 10.817681 32 H 4.950250 4.211283 4.844327 5.688426 6.038165 33 H 3.198236 3.824907 6.132037 4.663764 3.871292 34 H 2.646803 4.614890 5.108109 6.065270 4.137732 35 H 6.410578 4.871294 5.727699 4.901477 6.527702 36 H 6.153615 5.781504 4.316264 6.398560 6.582293 37 H 7.009697 4.634044 5.932984 5.355648 7.593187 38 H 3.677145 5.671196 5.124522 5.635090 3.138955 39 H 4.687789 7.285985 3.372928 7.434856 4.276828 40 H 5.058078 8.515175 2.162733 9.989956 6.336283 41 H 5.779347 9.439990 2.145523 9.850658 5.539536 42 H 1.081145 6.945164 5.175714 8.213043 3.150616 43 H 7.615019 1.080595 9.826180 2.948848 8.471537 44 H 3.136745 8.480649 6.223321 8.508430 1.081491 45 H 8.948751 2.727885 11.342862 2.165832 9.369382 46 H 7.466798 4.044494 8.888328 2.147339 7.141311 47 H 10.706318 5.068260 13.198801 3.408810 10.746564 48 H 9.522144 5.902193 11.179492 3.409985 8.886883 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790195 1.385862 2.427743 0.000000 30 C 2.412599 2.411738 1.403267 1.402067 0.000000 31 C 3.718235 3.718377 2.452915 2.452771 1.428576 32 H 6.810524 6.141259 8.078492 7.520829 8.394510 33 H 5.708948 5.019926 6.821873 6.254582 7.062790 34 H 7.066251 6.557748 8.293612 7.863590 8.651860 35 H 6.255034 4.669778 7.192739 5.859590 7.028263 36 H 7.706585 6.350941 8.763852 7.593402 8.719462 37 H 6.541229 5.516422 7.632902 6.771280 7.738043 38 H 6.935115 5.328808 7.797745 6.404102 7.570815 39 H 8.812854 7.053898 9.703387 8.130924 9.404723 40 H 11.149462 10.261839 12.389665 11.593952 12.599080 41 H 11.223921 9.516671 12.161610 10.598292 11.881862 42 H 9.152535 8.580223 10.278400 9.770504 10.565478 43 H 2.917211 4.325203 4.254247 5.325426 5.300695 44 H 9.583780 8.221656 10.304603 9.045314 10.061282 45 H 1.084871 3.405094 2.129867 3.874975 3.388651 46 H 3.393639 1.084039 3.872976 2.146725 3.397645 47 H 2.146533 3.873726 1.084728 3.410518 2.159894 48 H 3.875055 2.148177 3.410717 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794713 0.000000 33 H 8.382561 3.251924 0.000000 34 H 10.015026 2.606387 1.778881 0.000000 35 H 8.269212 3.059450 4.266249 4.749371 0.000000 36 H 9.998179 2.496832 4.716696 4.527060 1.776031 37 H 9.045689 2.473878 4.854805 4.877639 1.774131 38 H 8.740671 4.034338 2.600970 3.460927 3.492636 39 H 10.555202 4.319263 4.530193 4.581175 3.546174 40 H 13.957918 4.494145 6.149624 4.650801 6.438289 41 H 13.028294 5.806218 6.602094 6.116090 5.556445 42 H 11.840161 4.914917 3.580357 2.546718 6.846312 43 H 6.635013 5.143125 4.667272 5.397746 5.926862 44 H 11.044536 6.969106 4.766341 5.189955 7.122243 45 H 4.580838 6.844878 5.868195 7.052229 6.736118 46 H 4.596570 5.573801 4.582457 6.085469 3.783584 47 H 2.676180 8.956407 7.685726 9.113525 8.221506 48 H 2.676178 8.048917 6.775413 8.409884 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990178 4.822090 0.000000 39 H 3.171343 4.712103 2.412165 0.000000 40 H 4.931392 6.132891 6.056474 4.951066 0.000000 41 H 4.521578 6.288672 4.768555 2.498564 4.300574 42 H 6.420175 7.187025 4.508449 5.357780 4.701540 43 H 6.815397 5.592350 6.667661 8.347294 9.354812 44 H 7.266326 8.338920 3.662991 4.661154 7.154504 45 H 8.031619 6.781856 7.433619 9.307540 11.178243 46 H 5.501253 4.870080 4.465424 6.052628 9.516725 47 H 9.757944 8.562286 8.810752 10.753826 13.285693 48 H 7.826650 7.162391 6.520324 8.117507 11.943705 41 42 43 44 45 41 H 0.000000 42 H 6.242841 0.000000 43 H 10.485517 7.610403 0.000000 44 H 5.807146 4.167817 9.291477 0.000000 45 H 11.654921 9.148924 2.249726 10.010128 0.000000 46 H 8.508175 8.074661 4.798814 7.531876 4.298447 47 H 13.207332 11.061387 4.700634 11.198999 2.451513 48 H 10.550447 10.211837 6.348175 9.065375 4.959812 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.478967 4.306687 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741263 0.0623009 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3122834881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000001 0.000011 0.000001 Rot= 1.000000 0.000007 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000002602 -0.000002195 2 9 0.000000268 -0.000002363 -0.000001077 3 9 0.000000217 0.000001373 -0.000000024 4 8 0.000000213 0.000000668 0.000000187 5 7 -0.000000058 -0.000002324 0.000002666 6 7 0.000000666 0.000000467 -0.000001673 7 7 0.000000692 -0.000000253 0.000002994 8 7 -0.000000412 -0.000001001 0.000005237 9 7 0.000000128 0.000002568 -0.000000420 10 6 0.000000281 0.000001110 0.000000221 11 6 -0.000000000 -0.000000948 -0.000000995 12 6 0.000000300 -0.000000638 0.000001432 13 6 -0.000000593 0.000000329 -0.000000831 14 6 0.000000071 0.000000720 -0.000003642 15 6 0.000000420 -0.000001733 -0.000000994 16 6 -0.000000715 -0.000001084 0.000000231 17 6 -0.000000472 0.000001841 0.000000166 18 6 -0.000001069 -0.000001585 -0.000001838 19 6 0.000001397 -0.000000492 0.000000640 20 6 -0.000000268 0.000002311 0.000000527 21 6 0.000000033 -0.000000469 0.000003599 22 6 0.000000774 -0.000003036 -0.000001522 23 6 -0.000000796 0.000001413 -0.000001444 24 6 0.000000536 -0.000000258 -0.000000994 25 6 -0.000000925 0.000000137 0.000006920 26 6 0.000000875 -0.000001294 -0.000000878 27 6 -0.000000349 0.000001453 -0.000001804 28 6 0.000000007 -0.000000993 0.000000306 29 6 -0.000000409 0.000001936 -0.000000532 30 6 -0.000000056 0.000001267 -0.000001515 31 6 -0.000000877 0.000001607 0.000000489 32 1 0.000000375 -0.000001126 -0.000002301 33 1 0.000000119 -0.000001492 0.000001616 34 1 0.000000322 -0.000002544 0.000000606 35 1 -0.000000129 0.000002144 -0.000002394 36 1 0.000000026 0.000001790 -0.000002733 37 1 -0.000000140 0.000000922 -0.000003925 38 1 -0.000000363 0.000001811 0.000002048 39 1 -0.000000134 0.000002928 0.000000927 40 1 -0.000000051 -0.000001524 -0.000000881 41 1 -0.000000654 0.000003565 0.000000449 42 1 0.000000184 -0.000003020 0.000003201 43 1 0.000000601 -0.000003813 -0.000002180 44 1 -0.000000200 0.000000935 0.000006046 45 1 0.000000451 -0.000002580 -0.000001878 46 1 -0.000000002 0.000001908 -0.000000438 47 1 0.000000271 -0.000001317 -0.000001140 48 1 -0.000000432 0.000003282 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006920 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001023 RMS 0.000000256 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -5.24D-10 DEPred=-4.56D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.85D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00202 0.00323 0.00345 0.00520 Eigenvalues --- 0.00574 0.00983 0.01314 0.01358 0.01497 Eigenvalues --- 0.01766 0.01795 0.01865 0.02050 0.02061 Eigenvalues --- 0.02126 0.02131 0.02156 0.02162 0.02171 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02228 Eigenvalues --- 0.02235 0.02261 0.02268 0.02279 0.02464 Eigenvalues --- 0.02482 0.02504 0.02640 0.02944 0.03828 Eigenvalues --- 0.04694 0.04924 0.05077 0.05252 0.05519 Eigenvalues --- 0.05594 0.05683 0.05711 0.05880 0.06274 Eigenvalues --- 0.06756 0.08139 0.08912 0.09322 0.12419 Eigenvalues --- 0.14360 0.15230 0.15602 0.15965 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16018 Eigenvalues --- 0.16050 0.16093 0.16231 0.16404 0.17126 Eigenvalues --- 0.17863 0.18611 0.19668 0.21685 0.22040 Eigenvalues --- 0.22518 0.22787 0.23284 0.23623 0.24052 Eigenvalues --- 0.24312 0.24510 0.24726 0.24929 0.24995 Eigenvalues --- 0.25067 0.25605 0.25857 0.26036 0.26493 Eigenvalues --- 0.27661 0.28112 0.29246 0.30070 0.31451 Eigenvalues --- 0.31899 0.32749 0.33992 0.34270 0.34453 Eigenvalues --- 0.34481 0.34529 0.34624 0.34854 0.35130 Eigenvalues --- 0.35400 0.35406 0.35467 0.35473 0.35499 Eigenvalues --- 0.35558 0.35621 0.35883 0.35889 0.36378 Eigenvalues --- 0.36696 0.41011 0.41235 0.41763 0.42437 Eigenvalues --- 0.42592 0.43074 0.44389 0.45529 0.45807 Eigenvalues --- 0.46447 0.46809 0.47146 0.47526 0.47558 Eigenvalues --- 0.47856 0.48200 0.49063 0.50193 0.51959 Eigenvalues --- 0.52842 0.53637 0.55197 0.56449 0.61207 Eigenvalues --- 0.64169 0.64684 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.51558889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14606 -0.14606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 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-3.14131 D115 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000039 0.000004 NO Predicted change in Energy=-6.327537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714642 2.562760 2 9 0 -3.569175 -1.142506 1.732023 3 9 0 -7.010374 -1.112134 -1.438043 4 8 0 -0.873530 0.290072 -1.258572 5 7 0 -2.130563 2.040723 0.730558 6 7 0 1.550238 -1.017776 0.229941 7 7 0 -1.823222 2.743066 -0.382387 8 7 0 -3.484613 3.761587 0.750845 9 7 0 8.660767 0.930092 -1.670612 10 6 0 -1.561269 -0.209888 -0.138840 11 6 0 -0.886739 -1.562341 0.256224 12 6 0 -1.438029 0.801604 1.025507 13 6 0 -3.038196 -0.457638 -0.476216 14 6 0 -0.805334 -2.513828 -0.940642 15 6 0 0.478393 -1.383421 0.866270 16 6 0 -3.968974 -0.907366 0.461942 17 6 0 -3.519358 -0.242649 -1.770087 18 6 0 2.652134 -0.968637 1.055299 19 6 0 -5.304180 -1.134727 0.170910 20 6 0 -4.851012 -0.456749 -2.113543 21 6 0 -3.121993 2.659719 1.390067 22 6 0 2.404193 -1.316162 2.361074 23 6 0 -5.722437 -0.899764 -1.130615 24 6 0 3.948820 -0.565556 0.491503 25 6 0 -2.665530 3.762667 -0.326737 26 6 0 5.113888 -0.523070 1.273428 27 6 0 4.033633 -0.211656 -0.863700 28 6 0 6.325805 -0.139692 0.723536 29 6 0 5.240605 0.173354 -1.425484 30 6 0 6.396688 0.211782 -0.633152 31 6 0 7.644527 0.607667 -1.204992 32 1 0 -1.527087 -2.012018 1.021016 33 1 0 -0.380020 1.026594 1.182308 34 1 0 -1.859188 0.401375 1.947543 35 1 0 -0.152174 -2.100684 -1.710648 36 1 0 -1.796857 -2.678077 -1.370174 37 1 0 -0.403978 -3.479841 -0.623420 38 1 0 -1.072152 1.245346 -1.315324 39 1 0 -2.815604 0.095428 -2.522218 40 1 0 -5.989091 -1.482404 0.935018 41 1 0 -5.210896 -0.286363 -3.121930 42 1 0 -3.535392 2.283090 2.315338 43 1 0 3.087306 -1.361152 3.197147 44 1 0 -2.679826 4.528945 -1.089780 45 1 0 5.081116 -0.792667 2.323756 46 1 0 3.135083 -0.242920 -1.469314 47 1 0 7.219531 -0.111056 1.337596 48 1 0 5.294187 0.445090 -2.474400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611085 4.273458 6.297559 0.000000 5 N 5.076010 3.633935 6.201281 2.932840 0.000000 6 N 2.562360 5.336683 8.722107 3.130621 4.811790 7 N 5.930777 4.755707 6.548552 2.772507 1.351440 8 N 7.156576 5.001999 6.401202 4.786118 2.189803 9 N 9.352698 12.862545 15.805361 9.564634 11.110892 10 C 3.861569 2.898550 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392951 3.841114 12 C 3.672679 2.969934 6.386118 2.407768 1.449832 13 C 5.017673 2.372193 4.139043 2.420110 2.919231 14 C 3.916143 4.081970 6.380806 2.822691 5.029222 15 C 1.749960 4.146127 7.839967 3.023777 4.306951 16 C 5.229510 1.352123 3.591934 3.738423 3.484701 17 C 6.259421 3.616214 3.612957 2.746970 3.660022 18 C 2.538005 6.260421 9.980051 4.400984 5.660026 19 C 6.536682 2.333962 2.345280 4.868689 4.524216 20 C 7.405266 4.111173 2.355563 4.136312 4.661235 21 C 5.959362 3.843673 6.111022 4.205484 1.342028 22 C 1.711999 6.008909 10.154260 5.140554 5.872927 23 C 7.497773 3.590287 1.341042 4.994395 5.001198 24 C 3.979136 7.641466 11.141178 5.200954 6.618817 25 C 7.072908 5.395905 6.623923 4.017275 2.090252 26 C 4.702432 8.717200 12.437717 6.551443 7.703883 27 C 4.977164 8.087456 11.095532 4.948526 6.753679 28 C 6.077529 9.996664 13.545174 7.479564 8.732950 29 C 6.294673 9.450585 12.318244 6.117526 7.903778 30 C 6.767082 10.331823 13.496293 7.297489 8.827159 31 C 8.191657 11.723321 14.757309 8.524144 10.067392 32 H 2.767174 2.330601 6.076447 3.305038 4.107707 33 H 3.271132 3.895881 7.443252 2.596905 2.072906 34 H 3.416370 2.313887 6.347253 3.356052 2.059650 35 H 4.384931 4.944287 6.934440 2.537803 5.198534 36 H 4.784368 3.888793 5.444038 3.110450 5.176051 37 H 3.821353 4.585817 7.064993 3.851772 5.940621 38 H 5.208328 4.606873 6.390247 0.977354 2.436901 39 H 6.469730 4.494320 4.497749 2.325153 3.851493 40 H 6.938206 2.570358 2.609893 5.841445 5.229002 41 H 8.360954 5.195102 2.599133 4.755747 5.453938 42 H 5.866883 3.475069 6.139292 4.881645 2.131622 43 H 2.446121 6.819320 11.113512 6.186129 6.699476 44 H 8.006077 6.396786 7.120162 4.610775 3.131545 45 H 4.433165 8.677561 12.667175 7.033009 7.910417 46 H 4.909702 7.483641 10.182672 4.049379 6.146665 47 H 6.775563 10.845074 14.532602 8.508738 9.613683 48 H 7.118543 9.938492 12.445931 6.288322 8.242858 6 7 8 9 10 6 N 0.000000 7 N 5.089116 0.000000 8 N 6.961564 2.254289 0.000000 9 N 7.613535 10.717295 12.703978 0.000000 10 C 3.235762 2.974537 4.501490 10.398841 0.000000 11 C 2.497218 4.452118 5.944562 10.053844 1.562112 12 C 3.587869 2.428953 3.609078 10.453289 1.547259 13 C 4.676124 3.424832 4.416654 11.841373 1.535096 14 C 3.026079 5.383556 7.029972 10.099530 2.553912 15 C 1.299024 4.887174 6.495371 8.873520 2.558837 16 C 5.525189 4.317731 4.702893 12.939645 2.577686 17 C 5.504701 3.703658 4.731830 12.236856 2.548755 18 C 1.377609 5.989365 7.754185 6.865816 4.444596 19 C 6.855669 5.240275 5.255573 14.236376 3.867901 20 C 6.839785 4.733205 5.278838 13.589984 3.844841 21 C 6.058019 2.198941 1.324467 12.296047 3.606669 22 C 2.315168 6.471085 7.940681 7.774629 4.816461 23 C 7.399787 5.388315 5.502358 14.509188 4.332998 24 C 2.454815 6.710226 8.605078 5.395752 5.557419 25 C 6.398063 1.323694 1.353544 11.752211 4.127456 26 C 3.746092 7.844288 9.621102 4.833157 6.830102 27 C 2.830748 6.577598 8.655486 4.833742 5.641662 28 C 4.880646 8.714356 10.557700 3.511186 7.934390 29 C 4.216400 7.588750 9.682007 3.511445 6.933095 30 C 5.073936 8.604487 10.590405 2.591977 7.984436 31 C 6.468497 9.740373 11.731592 1.163402 9.303319 32 H 3.329301 4.966695 6.102411 10.940441 2.143387 33 H 2.968559 2.734480 4.159910 9.480733 2.160941 34 H 4.072877 3.303540 3.919837 11.137326 2.194400 35 H 2.799425 5.293259 7.178462 9.319610 2.833944 36 H 4.064482 5.510464 6.986882 11.066664 2.768329 37 H 3.257138 6.387247 7.988567 10.134778 3.502390 38 H 3.792953 1.917718 4.052220 9.744502 1.934181 39 H 5.279600 3.545939 4.959963 11.538153 2.710547 40 H 7.586467 6.078208 5.814274 15.074076 4.730547 41 H 7.581750 5.306494 5.862111 14.000326 4.714282 42 H 6.411569 3.228130 2.153177 12.902119 4.016851 43 H 3.359285 7.332868 8.684295 7.746505 5.836391 44 H 7.099381 2.103222 2.150446 11.912101 4.961048 45 H 4.111184 8.215503 9.827868 5.633540 7.108114 46 H 2.449409 5.889169 8.048947 5.652403 4.881288 47 H 5.847215 9.637205 11.398260 3.494347 8.904610 48 H 4.844646 7.766255 9.923139 3.495020 7.271939 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505906 2.910733 3.876305 2.488113 0.000000 16 C 3.157766 3.105458 1.395974 3.815309 4.491011 17 C 3.574662 3.638371 1.397083 3.634854 4.922779 18 C 3.676224 4.456914 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834985 5.829538 20 C 4.749062 4.804741 2.442773 4.687726 6.175804 21 C 4.909964 2.534014 3.634274 6.129005 5.439128 22 C 3.914234 4.585995 6.197329 4.757814 2.438785 23 C 5.074083 5.089172 2.798011 5.178726 6.532363 24 C 4.942830 5.583228 7.054540 5.333740 3.585139 25 C 5.644435 3.478967 4.239363 6.575074 6.147336 26 C 6.174326 6.689084 8.337986 6.625889 4.732208 27 C 5.223853 5.876640 7.086708 5.359246 4.123781 28 C 7.366349 7.826515 9.445899 7.697996 5.979922 29 C 6.586738 7.141863 8.356902 6.633958 5.509478 30 C 7.548961 8.030058 9.459905 7.706661 6.310243 31 C 8.923373 9.354441 10.760417 9.011867 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795886 1.092973 3.466922 4.149988 2.577775 34 H 2.768103 1.089820 2.828881 4.236818 3.133517 35 H 2.167483 4.190853 3.542957 1.090969 2.748197 36 H 2.172178 4.239839 2.696375 1.092975 3.443048 37 H 2.164172 4.703084 4.011794 1.093114 2.718958 38 H 3.222925 2.410449 2.733055 3.787211 3.751527 39 H 3.766757 3.870756 2.131092 3.653873 4.951692 40 H 5.147927 5.092843 3.427755 5.608322 6.468606 41 H 5.633683 5.711343 3.427793 5.397091 7.034009 42 H 5.103200 2.873568 3.943547 6.408201 5.626150 43 H 4.947983 5.465546 7.199425 5.796776 3.498559 44 H 6.490813 4.462014 5.036954 7.289487 6.982589 45 H 6.362576 6.835671 8.595075 6.947588 4.863982 46 H 4.570930 5.313052 6.256335 4.578580 3.716679 47 H 8.305853 8.711125 10.422620 8.681137 6.876337 48 H 7.049108 7.595998 8.616047 6.950666 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160930 2.425642 0.000000 21 C 3.781916 4.309084 6.827707 4.543799 4.997716 22 C 6.662663 7.301190 1.373789 8.015532 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809785 1.470284 9.276031 9.177971 25 C 4.912249 4.342216 7.250711 5.585212 5.076661 26 C 9.127134 9.158305 2.511243 10.494084 10.524980 27 C 8.141442 7.607245 2.482764 9.440192 8.975472 28 C 10.326676 10.156573 3.780618 11.685548 11.535630 29 C 9.462911 8.776603 3.762793 10.744861 10.134653 30 C 10.483257 9.991351 4.273867 11.805503 11.364385 31 C 11.829937 11.210472 5.702424 13.137658 12.573660 32 H 2.737815 3.858765 4.307634 3.969729 4.826261 33 H 4.140015 4.492556 3.631947 5.471890 5.749148 34 H 2.893270 4.122099 4.798443 4.169413 5.116620 35 H 4.551057 3.846265 4.098309 5.569245 4.994389 36 H 3.348158 3.009693 5.347768 4.130155 3.848994 37 H 4.528227 4.636794 4.296983 5.490218 5.579934 38 H 4.022987 2.899957 4.938814 5.077765 4.220671 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867063 8.657320 1.083441 3.411879 41 H 3.843456 2.165800 8.929837 3.401649 1.084155 42 H 3.715115 4.803156 7.102599 4.405525 5.371457 43 H 7.581449 8.341012 2.220576 8.923364 9.593657 44 H 5.798554 4.892417 7.953275 6.368183 5.533470 45 H 9.240327 9.540976 2.745888 10.611603 10.883456 46 H 7.391811 6.661234 2.670876 8.643310 8.014890 47 H 11.250935 11.180284 4.655776 12.619524 12.558975 48 H 9.811085 8.868348 4.630102 11.037158 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.077998 8.854796 0.000000 24 C 7.823440 2.538618 9.812043 0.000000 25 C 2.090996 7.662958 5.632865 7.946865 0.000000 26 C 8.830259 3.025626 11.106182 1.403779 9.024822 27 C 8.032885 3.778118 9.783949 1.403216 7.807839 28 C 9.876327 4.409609 12.213752 2.425954 9.857767 29 C 9.167463 4.960031 11.019384 2.426836 8.751993 30 C 10.034495 5.219197 12.180156 2.803776 9.737888 31 C 11.263356 6.624126 13.451900 4.232351 10.817699 32 H 4.950257 4.211287 4.844336 5.688427 6.038168 33 H 3.198230 3.824897 6.132038 4.663798 3.871288 34 H 2.646804 4.614906 5.108103 6.065308 4.137731 35 H 6.410592 4.871284 5.727694 4.901453 6.527714 36 H 6.153615 5.781509 4.316245 6.398546 6.582290 37 H 7.009703 4.634063 5.932964 5.355648 7.593192 38 H 3.677150 5.671173 5.124526 5.635082 3.138959 39 H 4.687796 7.285973 3.372928 7.434840 4.276833 40 H 5.058113 8.515192 2.162734 9.989965 6.336313 41 H 5.779362 9.439990 2.145523 9.850647 5.539553 42 H 1.081145 6.945170 5.175743 8.213074 3.150614 43 H 7.615007 1.080595 9.826189 2.948845 8.471505 44 H 3.136743 8.480621 6.223346 8.508428 1.081491 45 H 8.948840 2.727885 11.342880 2.165831 9.369456 46 H 7.466750 4.044493 8.888297 2.147340 7.141240 47 H 10.706402 5.068261 13.198813 3.408811 10.746635 48 H 9.522119 5.902193 11.179463 3.409985 8.886836 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411738 1.403268 1.402068 0.000000 31 C 3.718235 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141260 8.078490 7.520829 8.394508 33 H 5.709009 5.019935 6.821934 6.254600 7.062831 34 H 7.066315 6.557761 8.293675 7.863610 8.651903 35 H 6.254997 4.669768 7.192701 5.859577 7.028236 36 H 7.706561 6.350935 8.763827 7.593391 8.719442 37 H 6.541205 5.516445 7.632880 6.771297 7.738038 38 H 6.935130 5.328777 7.797759 6.404077 7.570811 39 H 8.812849 7.053866 9.703378 8.130892 9.404702 40 H 11.149483 10.261832 12.389683 11.593946 12.599085 41 H 11.223920 9.516644 12.161603 10.598262 11.881842 42 H 9.152604 8.580220 10.278468 9.770510 10.565516 43 H 2.917209 4.325200 4.254244 5.325422 5.300691 44 H 9.583820 8.221615 10.304644 9.045281 10.061288 45 H 1.084871 3.405095 2.129866 3.874975 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382604 3.251913 0.000000 34 H 10.015070 2.606378 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749374 0.000000 36 H 9.998156 2.496839 4.716692 4.527047 1.776031 37 H 9.045683 2.473874 4.854810 4.877635 1.774132 38 H 8.740669 4.034336 2.600974 3.460926 3.492644 39 H 10.555179 4.319272 4.530193 4.581167 3.546183 40 H 13.957921 4.494148 6.149626 4.650799 6.438277 41 H 13.028271 5.806232 6.602097 6.116084 5.556451 42 H 11.840200 4.914927 3.580351 2.546720 6.846327 43 H 6.635008 5.143131 4.667253 5.397760 5.926853 44 H 11.044544 6.969108 4.766336 5.189953 7.122253 45 H 4.580838 6.844874 5.868272 7.052311 6.736071 46 H 4.596570 5.573803 4.582436 6.085455 3.783595 47 H 2.676180 8.956406 7.685801 9.113603 8.221463 48 H 2.676178 8.048919 6.775418 8.409890 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171338 4.712104 2.412162 0.000000 40 H 4.931366 6.132860 6.056480 4.951066 0.000000 41 H 4.521571 6.288666 4.768560 2.498569 4.300573 42 H 6.420178 7.187032 4.508455 5.357789 4.701581 43 H 6.815407 5.592373 6.667632 8.347281 9.354834 44 H 7.266322 8.338923 3.662992 4.661157 7.154535 45 H 8.031588 6.781814 7.433647 9.307543 11.178274 46 H 5.501259 4.870128 4.465364 6.052582 9.516705 47 H 9.757913 8.562253 8.810778 10.753824 13.285720 48 H 7.826646 7.162422 6.520286 8.117466 11.943689 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610402 0.000000 44 H 5.807164 4.167816 9.291437 0.000000 45 H 11.654928 9.149020 2.249725 10.010195 0.000000 46 H 8.508137 8.074624 4.798811 7.531793 4.298448 47 H 13.207332 11.061477 4.700633 11.199064 2.451515 48 H 10.550407 10.211821 6.348171 9.065314 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741255 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118246888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3500 3264. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000879 -0.000004112 -0.000002256 2 9 0.000000278 -0.000002337 -0.000000847 3 9 -0.000000139 0.000001391 -0.000000189 4 8 -0.000000666 0.000001279 0.000000416 5 7 -0.000000685 -0.000001464 0.000002743 6 7 0.000000544 -0.000000755 -0.000001862 7 7 0.000000444 0.000000779 0.000004081 8 7 -0.000000190 -0.000000689 0.000005615 9 7 0.000000052 0.000002587 -0.000000192 10 6 0.000000175 0.000000232 0.000000045 11 6 0.000000028 -0.000000358 -0.000001469 12 6 0.000000106 -0.000001354 0.000001267 13 6 0.000000113 0.000000477 0.000000047 14 6 0.000000095 0.000001146 -0.000002828 15 6 -0.000000383 -0.000000244 -0.000001261 16 6 -0.000000077 -0.000000767 -0.000000398 17 6 -0.000000129 0.000001935 0.000000453 18 6 0.000000315 -0.000001452 -0.000001543 19 6 0.000000308 -0.000000490 -0.000000328 20 6 -0.000000402 0.000002347 0.000000253 21 6 0.000000438 -0.000001634 0.000003967 22 6 0.000000112 -0.000002076 -0.000001730 23 6 -0.000000125 0.000001138 -0.000000198 24 6 -0.000000017 -0.000000440 -0.000001240 25 6 -0.000000614 -0.000000283 0.000004799 26 6 0.000000007 -0.000001440 -0.000001213 27 6 -0.000000061 0.000001179 -0.000000579 28 6 0.000000434 -0.000000536 -0.000001007 29 6 -0.000000085 0.000002057 -0.000000591 30 6 -0.000000104 0.000001107 -0.000000676 31 6 -0.000000796 0.000001543 0.000000061 32 1 0.000000286 -0.000001380 -0.000002232 33 1 0.000000091 -0.000001432 0.000001532 34 1 0.000000317 -0.000002535 0.000000852 35 1 -0.000000141 0.000002048 -0.000002489 36 1 -0.000000035 0.000001612 -0.000002857 37 1 0.000000051 0.000000732 -0.000004064 38 1 -0.000000181 0.000001542 0.000001849 39 1 -0.000000327 0.000002971 0.000000604 40 1 0.000000144 -0.000001444 -0.000000903 41 1 -0.000000453 0.000003571 0.000000516 42 1 0.000000287 -0.000003093 0.000003231 43 1 0.000000398 -0.000003799 -0.000001983 44 1 -0.000000333 0.000001177 0.000006072 45 1 0.000000522 -0.000002552 -0.000001650 46 1 -0.000000223 0.000001902 -0.000000636 47 1 0.000000151 -0.000001329 -0.000001118 48 1 -0.000000411 0.000003243 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000120 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 DE= 4.14D-11 DEPred=-6.33D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 1.75D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00216 0.00304 0.00350 0.00514 Eigenvalues --- 0.00560 0.00988 0.01306 0.01367 0.01493 Eigenvalues --- 0.01768 0.01796 0.01872 0.02050 0.02061 Eigenvalues --- 0.02126 0.02132 0.02157 0.02162 0.02171 Eigenvalues --- 0.02173 0.02186 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02278 0.02457 Eigenvalues --- 0.02503 0.02536 0.02621 0.02960 0.03823 Eigenvalues --- 0.04706 0.04914 0.05104 0.05295 0.05542 Eigenvalues --- 0.05594 0.05681 0.05765 0.05875 0.06275 Eigenvalues --- 0.06801 0.08100 0.08876 0.09329 0.12444 Eigenvalues --- 0.13979 0.15289 0.15640 0.15959 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16017 Eigenvalues --- 0.16051 0.16093 0.16234 0.16501 0.17156 Eigenvalues --- 0.17860 0.18756 0.19718 0.21533 0.22052 Eigenvalues --- 0.22504 0.22791 0.23287 0.23645 0.24052 Eigenvalues --- 0.24260 0.24518 0.24665 0.24932 0.25002 Eigenvalues --- 0.25077 0.25665 0.25834 0.25986 0.26520 Eigenvalues --- 0.27669 0.28135 0.29267 0.30220 0.31450 Eigenvalues --- 0.31898 0.32819 0.33787 0.34333 0.34445 Eigenvalues --- 0.34486 0.34528 0.34641 0.34854 0.35130 Eigenvalues --- 0.35400 0.35407 0.35461 0.35466 0.35503 Eigenvalues --- 0.35549 0.35614 0.35860 0.35899 0.36434 Eigenvalues --- 0.36475 0.41055 0.41292 0.41791 0.42426 Eigenvalues --- 0.42602 0.43065 0.44251 0.45455 0.45714 Eigenvalues --- 0.46468 0.46842 0.47119 0.47530 0.47564 Eigenvalues --- 0.47854 0.48280 0.49038 0.50193 0.51885 Eigenvalues --- 0.52935 0.53627 0.55247 0.56463 0.60968 Eigenvalues --- 0.64461 0.64568 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.01344234D-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: 0.15956 0.84044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.488420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714637 2.562749 2 9 0 -3.569175 -1.142533 1.732010 3 9 0 -7.010373 -1.112134 -1.438058 4 8 0 -0.873534 0.290094 -1.258565 5 7 0 -2.130577 2.040718 0.730583 6 7 0 1.550241 -1.017775 0.229930 7 7 0 -1.823238 2.743074 -0.382353 8 7 0 -3.484622 3.761586 0.750898 9 7 0 8.660784 0.930046 -1.670621 10 6 0 -1.561272 -0.209881 -0.138839 11 6 0 -0.886736 -1.562336 0.256211 12 6 0 -1.438038 0.801599 1.025520 13 6 0 -3.038198 -0.457634 -0.476219 14 6 0 -0.805327 -2.513809 -0.940667 15 6 0 0.478394 -1.383417 0.866258 16 6 0 -3.968975 -0.907378 0.461932 17 6 0 -3.519359 -0.242629 -1.770089 18 6 0 2.652135 -0.968631 1.055291 19 6 0 -5.304179 -1.134741 0.170896 20 6 0 -4.851012 -0.456731 -2.113548 21 6 0 -3.122000 2.659710 1.390105 22 6 0 2.404190 -1.316150 2.361067 23 6 0 -5.722437 -0.899762 -1.130627 24 6 0 3.948824 -0.565555 0.491497 25 6 0 -2.665545 3.762675 -0.326688 26 6 0 5.113870 -0.522971 1.273449 27 6 0 4.033662 -0.211761 -0.863733 28 6 0 6.325791 -0.139605 0.723557 29 6 0 5.240637 0.173235 -1.425517 30 6 0 6.396699 0.211759 -0.633159 31 6 0 7.644541 0.607631 -1.204999 32 1 0 -1.527083 -2.012023 1.020997 33 1 0 -0.380031 1.026590 1.182327 34 1 0 -1.859198 0.401357 1.947549 35 1 0 -0.152167 -2.100656 -1.710666 36 1 0 -1.796850 -2.678055 -1.370202 37 1 0 -0.403971 -3.479825 -0.623454 38 1 0 -1.072162 1.245367 -1.315307 39 1 0 -2.815606 0.095460 -2.522214 40 1 0 -5.989090 -1.482431 0.934999 41 1 0 -5.210897 -0.286334 -3.121933 42 1 0 -3.535396 2.283070 2.315373 43 1 0 3.087301 -1.361143 3.197141 44 1 0 -2.679843 4.528962 -1.089723 45 1 0 5.081078 -0.792474 2.323801 46 1 0 3.135128 -0.243099 -1.469367 47 1 0 7.219500 -0.110892 1.337637 48 1 0 5.294238 0.444887 -2.474454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611078 4.273458 6.297559 0.000000 5 N 5.075996 3.633938 6.201281 2.932841 0.000000 6 N 2.562360 5.336687 8.722110 3.130627 4.811803 7 N 5.930764 4.755709 6.548550 2.772508 1.351440 8 N 7.156559 5.002011 6.401218 4.786124 2.189804 9 N 9.352698 12.862557 15.805371 9.564651 11.110933 10 C 3.861562 2.898550 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392951 3.841115 12 C 3.672666 2.969936 6.386118 2.407768 1.449832 13 C 5.017669 2.372193 4.139042 2.420110 2.919231 14 C 3.916149 4.081967 6.380806 2.822691 5.029222 15 C 1.749960 4.146127 7.839968 3.023776 4.306952 16 C 5.229506 1.352123 3.591934 3.738423 3.484702 17 C 6.259417 3.616214 3.612957 2.746970 3.660021 18 C 2.538005 6.260422 9.980052 4.400984 5.660031 19 C 6.536679 2.333962 2.345280 4.868689 4.524217 20 C 7.405263 4.111173 2.355563 4.136312 4.661234 21 C 5.959346 3.843685 6.111035 4.205489 1.342029 22 C 1.711999 6.008906 10.154259 5.140548 5.872916 23 C 7.497770 3.590287 1.341042 4.994395 5.001198 24 C 3.979136 7.641471 11.141181 5.200960 6.618832 25 C 7.072893 5.395911 6.623929 4.017278 2.090252 26 C 4.702432 8.717190 12.437711 6.551426 7.703844 27 C 4.977165 8.087481 11.095549 4.948568 6.753765 28 C 6.077530 9.996659 13.545170 7.479554 8.732926 29 C 6.294674 9.450609 12.318262 6.117566 7.903863 30 C 6.767082 10.331833 13.496300 7.297504 8.827192 31 C 8.191657 11.723333 14.757317 8.524160 10.067430 32 H 2.767175 2.330599 6.076448 3.305038 4.107707 33 H 3.271115 3.895881 7.443251 2.596907 2.072906 34 H 3.416359 2.313888 6.347251 3.356052 2.059649 35 H 4.384935 4.944286 6.934442 2.537804 5.198537 36 H 4.784373 3.888789 5.444037 3.110447 5.176049 37 H 3.821365 4.585810 7.064990 3.851772 5.940621 38 H 5.208320 4.606874 6.390244 0.977354 2.436902 39 H 6.469726 4.494320 4.497749 2.325152 3.851491 40 H 6.938204 2.570359 2.609892 5.841445 5.229004 41 H 8.360952 5.195102 2.599133 4.755747 5.453937 42 H 5.866865 3.475084 6.139309 4.881650 2.131622 43 H 2.446120 6.819317 11.113510 6.186123 6.699464 44 H 8.006061 6.396792 7.120167 4.610777 3.131544 45 H 4.433166 8.677536 12.667160 7.032973 7.910328 46 H 4.909704 7.483680 10.182700 4.049457 6.146808 47 H 6.775564 10.845060 14.532592 8.508716 9.613629 48 H 7.118544 9.938528 12.445958 6.288383 8.242986 6 7 8 9 10 6 N 0.000000 7 N 5.089129 0.000000 8 N 6.961576 2.254290 0.000000 9 N 7.613535 10.717342 12.704025 0.000000 10 C 3.235768 2.974537 4.501495 10.398856 0.000000 11 C 2.497218 4.452118 5.944566 10.053845 1.562113 12 C 3.587882 2.428953 3.609079 10.453320 1.547259 13 C 4.676129 3.424831 4.416664 11.841387 1.535096 14 C 3.026073 5.383556 7.029978 10.099516 2.553912 15 C 1.299024 4.887174 6.495372 8.873521 2.558837 16 C 5.525193 4.317732 4.702906 12.939657 2.577686 17 C 5.504705 3.703655 4.731841 12.236869 2.548755 18 C 1.377609 5.989369 7.754186 6.865816 4.444597 19 C 6.855672 5.240275 5.255589 14.236387 3.867901 20 C 6.839788 4.733203 5.278851 13.589996 3.844841 21 C 6.058031 2.198941 1.324467 12.296088 3.606673 22 C 2.315168 6.471074 7.940665 7.774630 4.816456 23 C 7.399790 5.388313 5.502374 14.509198 4.332998 24 C 2.454815 6.710241 8.605089 5.395752 5.557426 25 C 6.398076 1.323694 1.353544 11.752262 4.127458 26 C 3.746093 7.844246 9.621048 4.833157 6.830088 27 C 2.830748 6.577694 8.655583 4.833741 5.641698 28 C 4.880648 8.714330 10.557662 3.511187 7.934382 29 C 4.216401 7.588847 9.682107 3.511444 6.933129 30 C 5.073936 8.604523 10.590438 2.591977 7.984449 31 C 6.468498 9.740416 11.731634 1.163402 9.303334 32 H 3.329300 4.966694 6.102416 10.940440 2.143387 33 H 2.968575 2.734481 4.159906 9.480768 2.160942 34 H 4.072889 3.303540 3.919837 11.137355 2.194399 35 H 2.799417 5.293261 7.178471 9.319595 2.833946 36 H 4.064476 5.510461 6.986889 11.066650 2.768327 37 H 3.257131 6.387247 7.988573 10.134758 3.502390 38 H 3.792963 1.917719 4.052225 9.744533 1.934180 39 H 5.279603 3.545935 4.959972 11.538166 2.710546 40 H 7.586470 6.078210 5.814290 15.074087 4.730548 41 H 7.581753 5.306491 5.862124 14.000337 4.714282 42 H 6.411580 3.228129 2.153177 12.902156 4.016856 43 H 3.359285 7.332856 8.684275 7.746506 5.836386 44 H 7.099393 2.103221 2.150446 11.912156 4.961050 45 H 4.111188 8.215409 9.827752 5.633540 7.108082 46 H 2.449408 5.889331 8.049110 5.652402 4.881350 47 H 5.847217 9.637147 11.398183 3.494348 8.904591 48 H 4.844645 7.766403 9.923294 3.495020 7.271990 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505906 2.910734 3.876306 2.488113 0.000000 16 C 3.157766 3.105459 1.395974 3.815308 4.491012 17 C 3.574663 3.638370 1.397083 3.634855 4.922779 18 C 3.676224 4.456918 5.914942 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834984 5.829539 20 C 4.749063 4.804741 2.442773 4.687727 6.175805 21 C 4.909968 2.534014 3.634284 6.129010 5.439129 22 C 3.914234 4.585986 6.197325 4.757818 2.438784 23 C 5.074083 5.089171 2.798010 5.178726 6.532364 24 C 4.942831 5.583241 7.054545 5.333736 3.585140 25 C 5.644437 3.478967 4.239367 6.575077 6.147336 26 C 6.174328 6.689055 8.337975 6.625907 4.732210 27 C 5.223853 5.876706 7.086736 5.359212 4.123782 28 C 7.366351 7.826499 9.445893 7.698008 5.979923 29 C 6.586738 7.141928 8.356930 6.633926 5.509479 30 C 7.548962 8.030083 9.459916 7.706651 6.310243 31 C 8.923373 9.354469 10.760429 9.011856 7.720625 32 H 1.094149 2.815034 2.634626 2.149615 2.107375 33 H 2.795886 1.092973 3.466922 4.149989 2.577776 34 H 2.768103 1.089820 2.828880 4.236818 3.133519 35 H 2.167484 4.190855 3.542960 1.090969 2.748196 36 H 2.172177 4.239837 2.696372 1.092975 3.443048 37 H 2.164171 4.703084 4.011792 1.093114 2.718959 38 H 3.222925 2.410450 2.733053 3.787210 3.751528 39 H 3.766758 3.870754 2.131092 3.653874 4.951692 40 H 5.147926 5.092843 3.427755 5.608320 6.468607 41 H 5.633684 5.711342 3.427793 5.397093 7.034010 42 H 5.103204 2.873567 3.943558 6.408207 5.626151 43 H 4.947982 5.465537 7.199421 5.796779 3.498558 44 H 6.490815 4.462014 5.036957 7.289489 6.982589 45 H 6.362580 6.835604 8.595050 6.947626 4.863984 46 H 4.570929 5.313163 6.256383 4.578518 3.716679 47 H 8.305856 8.711086 10.422604 8.681159 6.876338 48 H 7.049108 7.596092 8.616089 6.950617 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826214 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781929 4.309094 6.827708 4.543813 4.997727 22 C 6.662660 7.301187 1.373789 8.015530 8.567307 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925229 7.809789 1.470284 9.276035 9.177975 25 C 4.912255 4.342219 7.250713 5.585218 5.076665 26 C 9.127125 9.158295 2.511244 10.494076 10.524971 27 C 8.141466 7.607271 2.482765 9.440213 8.975494 28 C 10.326671 10.156567 3.780619 11.685543 11.535626 29 C 9.462936 8.776629 3.762793 10.744882 10.134675 30 C 10.483267 9.991361 4.273868 11.805512 11.364394 31 C 11.829948 11.210484 5.702424 13.137668 12.573671 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631952 5.471890 5.749149 34 H 2.893269 4.122097 4.798449 4.169411 5.116618 35 H 4.551057 3.846269 4.098306 5.569246 4.994392 36 H 3.348155 3.009692 5.347767 4.130153 3.848994 37 H 4.528223 4.636793 4.296983 5.490214 5.579933 38 H 4.022986 2.899954 4.938817 5.077764 4.220668 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867063 8.657322 1.083441 3.411879 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803167 7.102599 4.405543 5.371471 43 H 7.581445 8.341008 2.220576 8.923361 9.593654 44 H 5.798559 4.892419 7.953276 6.368189 5.533473 45 H 9.240304 9.540953 2.745890 10.611584 10.883437 46 H 7.391851 6.661279 2.670876 8.643343 8.014926 47 H 11.250921 11.180269 4.655777 12.619512 12.558963 48 H 9.811121 8.868388 4.630102 11.037189 10.191628 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078011 8.854794 0.000000 24 C 7.823451 2.538618 9.812047 0.000000 25 C 2.090996 7.662944 5.632870 7.946879 0.000000 26 C 8.830211 3.025626 11.106174 1.403779 9.024772 27 C 8.032971 3.778120 9.783969 1.403216 7.807940 28 C 9.876295 4.409609 12.213747 2.425955 9.857734 29 C 9.167551 4.960033 11.019405 2.426837 8.752098 30 C 10.034525 5.219198 12.180165 2.803776 9.737925 31 C 11.263392 6.624126 13.451910 4.232351 10.817745 32 H 4.950262 4.211287 4.844338 5.688427 6.038170 33 H 3.198226 3.824885 6.132038 4.663813 3.871287 34 H 2.646804 4.614900 5.108101 6.065321 4.137730 35 H 6.410599 4.871286 5.727696 4.901447 6.527719 36 H 6.153621 5.781513 4.316244 6.398542 6.582291 37 H 7.009707 4.634072 5.932961 5.355643 7.593194 38 H 3.677154 5.671166 5.124524 5.635094 3.138961 39 H 4.687802 7.285969 3.372929 7.434844 4.276835 40 H 5.058128 8.515190 2.162733 9.989969 6.336319 41 H 5.779373 9.439988 2.145522 9.850651 5.539556 42 H 1.081145 6.945153 5.175759 8.213083 3.150613 43 H 7.614989 1.080595 9.826186 2.948846 8.471489 44 H 3.136743 8.480606 6.223350 8.508442 1.081491 45 H 8.948735 2.727885 11.342862 2.165832 9.369346 46 H 7.466896 4.044495 8.888330 2.147339 7.141411 47 H 10.706335 5.068260 13.198802 3.408811 10.746563 48 H 9.522254 5.902194 11.179494 3.409985 8.886999 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411738 1.403269 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810526 6.141257 8.078493 7.520826 8.394508 33 H 5.708975 5.020016 6.821915 6.254676 7.062861 34 H 7.066291 6.557821 8.293662 7.863668 8.651927 35 H 6.255012 4.669730 7.192711 5.859542 7.028224 36 H 7.706577 6.350904 8.763837 7.593361 8.719432 37 H 6.541238 5.516390 7.632903 6.771245 7.738023 38 H 6.935105 5.328844 7.797744 6.404143 7.570836 39 H 8.812838 7.053894 9.703371 8.130919 9.404712 40 H 11.149476 10.261851 12.389680 11.593965 12.599094 41 H 11.223912 9.516664 12.161599 10.598283 11.881851 42 H 9.152556 8.580299 10.278436 9.770590 10.565542 43 H 2.917208 4.325202 4.254243 5.325424 5.300692 44 H 9.583767 8.221720 10.304608 9.045392 10.061327 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382637 3.251912 0.000000 34 H 10.015097 2.606378 1.778881 0.000000 35 H 8.269170 3.059450 4.266263 4.749375 0.000000 36 H 9.998144 2.496839 4.716691 4.527045 1.776031 37 H 9.045665 2.473872 4.854812 4.877634 1.774132 38 H 8.740698 4.034336 2.600978 3.460926 3.492645 39 H 10.555191 4.319273 4.530193 4.581165 3.546188 40 H 13.957931 4.494148 6.149626 4.650798 6.438277 41 H 13.028281 5.806235 6.602097 6.116082 5.556455 42 H 11.840233 4.914932 3.580345 2.546719 6.846334 43 H 6.635009 5.143131 4.667241 5.397753 5.926855 44 H 11.044593 6.969109 4.766336 5.189952 7.122258 45 H 4.580837 6.844881 5.868191 7.052250 6.736105 46 H 4.596569 5.573797 4.582568 6.085551 3.783523 47 H 2.676179 8.956410 7.685756 9.113569 8.221483 48 H 2.676178 8.048914 6.775526 8.409973 6.060238 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822093 0.000000 39 H 3.171337 4.712106 2.412158 0.000000 40 H 4.931363 6.132854 6.056479 4.951066 0.000000 41 H 4.521572 6.288666 4.768557 2.498569 4.300573 42 H 6.420184 7.187036 4.508458 5.357796 4.701600 43 H 6.815410 5.592383 6.667625 8.347277 9.354832 44 H 7.266322 8.338925 3.662994 4.661158 7.154541 45 H 8.031622 6.781882 7.433591 9.307519 11.178257 46 H 5.501203 4.870029 4.465485 6.052631 9.516736 47 H 9.757934 8.562295 8.810744 10.753808 13.285709 48 H 7.826599 7.162343 6.520386 8.117509 11.943718 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485514 7.610383 0.000000 44 H 5.807166 4.167815 9.291420 0.000000 45 H 11.654911 9.148917 2.249723 10.010081 0.000000 46 H 8.508171 8.074756 4.798813 7.531971 4.298448 47 H 13.207321 11.061411 4.700632 11.198987 2.451514 48 H 10.550440 10.211944 6.348174 9.065490 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741255 0.0623005 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3108501104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2322 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2311 1074. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000747 -0.000003533 -0.000002193 2 9 0.000000288 -0.000002307 -0.000000813 3 9 -0.000000230 0.000001397 -0.000000215 4 8 -0.000000664 0.000001498 0.000000496 5 7 -0.000000283 -0.000001248 0.000002921 6 7 0.000000230 -0.000000564 -0.000001656 7 7 -0.000000089 0.000000535 0.000004007 8 7 -0.000000165 -0.000000862 0.000005200 9 7 -0.000000180 0.000002496 -0.000000045 10 6 0.000000161 0.000000067 0.000000130 11 6 0.000000164 -0.000000290 -0.000001588 12 6 0.000000060 -0.000001367 0.000001210 13 6 0.000000078 0.000000460 0.000000048 14 6 0.000000028 0.000001165 -0.000002745 15 6 -0.000000149 -0.000000700 -0.000001493 16 6 0.000000114 -0.000000760 -0.000000385 17 6 -0.000000149 0.000001982 0.000000429 18 6 0.000000307 -0.000001208 -0.000001449 19 6 0.000000063 -0.000000489 -0.000000500 20 6 -0.000000332 0.000002351 0.000000239 21 6 0.000000405 -0.000001898 0.000003913 22 6 0.000000285 -0.000002506 -0.000001843 23 6 -0.000000017 0.000001095 -0.000000080 24 6 0.000000035 -0.000000430 -0.000001201 25 6 -0.000000300 0.000000165 0.000004928 26 6 -0.000000006 -0.000001457 -0.000001300 27 6 -0.000000072 0.000001177 -0.000000472 28 6 0.000000315 -0.000000523 -0.000001215 29 6 -0.000000130 0.000002061 -0.000000557 30 6 -0.000000110 0.000001031 -0.000000420 31 6 -0.000000383 0.000001706 -0.000000234 32 1 0.000000241 -0.000001410 -0.000002169 33 1 0.000000074 -0.000001455 0.000001465 34 1 0.000000303 -0.000002544 0.000000899 35 1 -0.000000150 0.000002054 -0.000002473 36 1 -0.000000095 0.000001562 -0.000002924 37 1 0.000000086 0.000000692 -0.000004094 38 1 -0.000000101 0.000001498 0.000001823 39 1 -0.000000393 0.000002948 0.000000607 40 1 0.000000181 -0.000001441 -0.000000877 41 1 -0.000000424 0.000003564 0.000000551 42 1 0.000000233 -0.000003122 0.000003411 43 1 0.000000507 -0.000003819 -0.000001965 44 1 -0.000000370 0.000001204 0.000006071 45 1 0.000000370 -0.000002645 -0.000001596 46 1 -0.000000250 0.000001949 -0.000000667 47 1 0.000000163 -0.000001345 -0.000001129 48 1 -0.000000394 0.000003266 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000069 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 DE= -5.14D-11 DEPred=-3.49D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.78D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00223 0.00314 0.00369 0.00511 Eigenvalues --- 0.00540 0.00987 0.01310 0.01318 0.01496 Eigenvalues --- 0.01765 0.01795 0.01873 0.02053 0.02061 Eigenvalues --- 0.02126 0.02131 0.02157 0.02161 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02278 0.02459 Eigenvalues --- 0.02504 0.02531 0.02714 0.02951 0.03812 Eigenvalues --- 0.04717 0.04904 0.05143 0.05333 0.05559 Eigenvalues --- 0.05596 0.05678 0.05823 0.05878 0.06289 Eigenvalues --- 0.06876 0.08003 0.08906 0.09324 0.12360 Eigenvalues --- 0.14392 0.15432 0.15474 0.15940 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16064 0.16093 0.16246 0.16450 0.17176 Eigenvalues --- 0.17843 0.18663 0.19606 0.21910 0.22053 Eigenvalues --- 0.22615 0.22783 0.23164 0.23592 0.24089 Eigenvalues --- 0.24152 0.24507 0.24646 0.24934 0.24998 Eigenvalues --- 0.25065 0.25588 0.25864 0.26172 0.26538 Eigenvalues --- 0.27686 0.28159 0.29262 0.30369 0.31300 Eigenvalues --- 0.32173 0.32772 0.33833 0.34395 0.34449 Eigenvalues --- 0.34488 0.34543 0.34662 0.34849 0.35112 Eigenvalues --- 0.35400 0.35406 0.35432 0.35480 0.35497 Eigenvalues --- 0.35581 0.35669 0.35862 0.35941 0.36191 Eigenvalues --- 0.36642 0.41051 0.41429 0.41798 0.42406 Eigenvalues --- 0.42608 0.43058 0.44486 0.45610 0.45711 Eigenvalues --- 0.46456 0.46865 0.47037 0.47522 0.47548 Eigenvalues --- 0.47771 0.48339 0.49151 0.50425 0.51833 Eigenvalues --- 0.52924 0.53954 0.55213 0.56445 0.60730 Eigenvalues --- 0.64212 0.65077 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.30492117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34626 0.65374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 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1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 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0.00001 -0.72527 D7 1.39718 0.00000 0.00000 0.00001 0.00001 1.39719 D8 3.11389 -0.00000 -0.00000 -0.00000 -0.00001 3.11388 D9 -0.00124 -0.00000 0.00000 -0.00001 -0.00001 -0.00124 D10 -0.98137 -0.00000 -0.00000 -0.00001 -0.00001 -0.98138 D11 1.10576 -0.00000 -0.00000 -0.00001 -0.00001 1.10575 D12 -3.11959 -0.00000 -0.00000 -0.00001 -0.00001 -3.11960 D13 2.12749 -0.00000 -0.00001 0.00000 -0.00001 2.12748 D14 -2.06857 0.00000 -0.00001 0.00000 -0.00001 -2.06858 D15 -0.01073 0.00000 -0.00001 0.00000 -0.00001 -0.01074 D16 -0.00375 0.00000 -0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 -0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 -0.00000 0.00000 -3.11534 D19 0.03309 -0.00000 0.00001 -0.00000 0.00000 0.03309 D20 -0.00829 -0.00000 0.00000 -0.00002 -0.00001 -0.00831 D21 -3.12053 -0.00000 0.00000 -0.00000 0.00000 -3.12053 D22 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00542 D23 -3.13696 0.00000 0.00000 0.00001 0.00001 -3.13695 D24 0.00592 0.00000 -0.00000 0.00001 0.00001 0.00593 D25 -3.14031 0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00000 -0.00811 D29 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92413 0.00000 0.00000 0.00001 0.00001 -0.92411 D31 1.24691 0.00000 0.00000 0.00001 0.00001 1.24692 D32 -2.98851 0.00000 0.00000 0.00001 0.00001 -2.98850 D33 -2.99424 -0.00000 0.00000 0.00001 0.00001 -2.99423 D34 -0.82321 -0.00000 0.00000 0.00001 0.00001 -0.82320 D35 1.22456 0.00000 0.00000 0.00001 0.00001 1.22457 D36 1.17208 -0.00000 0.00000 0.00001 0.00001 1.17209 D37 -2.94008 -0.00000 0.00000 0.00001 0.00001 -2.94007 D38 -0.89231 0.00000 0.00000 0.00001 0.00001 -0.89230 D39 1.15756 -0.00000 0.00000 -0.00001 -0.00001 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00001 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00001 -0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12362 0.00000 0.00000 -0.00000 -0.00000 1.12362 D44 -0.97641 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 -0.00000 -0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 -0.00000 -0.00000 -3.05306 D47 1.13009 0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 0.00000 0.00000 -0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 -0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01285 0.00000 0.00000 -0.00000 0.00000 -2.01285 D52 -0.98911 -0.00000 0.00000 -0.00000 0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 -0.00000 0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 -0.00000 0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 -0.00000 0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 -0.00000 0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 -0.00000 0.00000 -0.00000 1.01962 D60 -3.11780 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D61 1.06214 0.00000 -0.00000 0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92778 0.00000 0.00001 0.00002 0.00003 1.92781 D64 -1.24513 0.00000 0.00001 0.00001 0.00001 -1.24512 D65 -2.17217 0.00000 0.00001 0.00002 0.00003 -2.17214 D66 0.93809 -0.00000 0.00001 0.00001 0.00002 0.93811 D67 -0.10994 0.00000 0.00001 0.00002 0.00003 -0.10991 D68 3.00033 -0.00000 0.00001 0.00000 0.00001 3.00034 D69 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 D86 3.13899 -0.00000 0.00001 -0.00000 0.00001 3.13900 D87 -3.14074 0.00000 -0.00001 0.00001 0.00000 -3.14074 D88 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D89 -3.11775 0.00000 0.00005 -0.00000 0.00005 -3.11770 D90 0.02419 0.00000 0.00005 -0.00000 0.00005 0.02424 D91 0.02296 0.00000 0.00006 -0.00000 0.00006 0.02302 D92 -3.11828 0.00000 0.00006 -0.00000 0.00006 -3.11822 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00238 0.00000 0.00001 -0.00000 0.00001 0.00239 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13956 0.00000 0.00001 -0.00000 0.00001 -3.13955 D105 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D111 3.13961 0.00000 -0.00001 0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 -0.00000 0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.597040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714685 2.562745 2 9 0 -3.569171 -1.142511 1.732026 3 9 0 -7.010385 -1.112120 -1.438024 4 8 0 -0.873540 0.290064 -1.258584 5 7 0 -2.130551 2.040720 0.730553 6 7 0 1.550237 -1.017786 0.229935 7 7 0 -1.823205 2.743065 -0.382389 8 7 0 -3.484586 3.761597 0.750849 9 7 0 8.660760 0.930120 -1.670597 10 6 0 -1.561270 -0.209894 -0.138846 11 6 0 -0.886741 -1.562349 0.256213 12 6 0 -1.438022 0.801598 1.025500 13 6 0 -3.038201 -0.457640 -0.476214 14 6 0 -0.805334 -2.513831 -0.940657 15 6 0 0.478390 -1.383433 0.866261 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519367 -0.242646 -1.770082 18 6 0 2.652131 -0.968648 1.055295 19 6 0 -5.304183 -1.134723 0.170921 20 6 0 -4.851024 -0.456741 -2.113532 21 6 0 -3.121971 2.659725 1.390068 22 6 0 2.404188 -1.316180 2.361068 23 6 0 -5.722446 -0.899755 -1.130602 24 6 0 3.948817 -0.565558 0.491504 25 6 0 -2.665509 3.762669 -0.326737 26 6 0 5.113876 -0.523034 1.273441 27 6 0 4.033638 -0.211687 -0.863706 28 6 0 6.325792 -0.139649 0.723552 29 6 0 5.240609 0.173330 -1.425486 30 6 0 6.396683 0.211795 -0.633144 31 6 0 7.644521 0.607687 -1.204980 32 1 0 -1.527089 -2.012030 1.021003 33 1 0 -0.380012 1.026583 1.182299 34 1 0 -1.859180 0.401370 1.947537 35 1 0 -0.152172 -2.100685 -1.710660 36 1 0 -1.796857 -2.678076 -1.370192 37 1 0 -0.403981 -3.479846 -0.623438 38 1 0 -1.072155 1.245340 -1.315331 39 1 0 -2.815615 0.095431 -2.522215 40 1 0 -5.989092 -1.482399 0.935032 41 1 0 -5.210912 -0.286352 -3.121917 42 1 0 -3.535371 2.283097 2.315339 43 1 0 3.087299 -1.361175 3.197142 44 1 0 -2.679801 4.528949 -1.089779 45 1 0 5.081099 -0.792603 2.323776 46 1 0 3.135094 -0.242979 -1.469328 47 1 0 7.219511 -0.110983 1.337620 48 1 0 5.294196 0.445043 -2.474409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753040 4.678899 0.000000 4 O 4.611101 4.273459 6.297554 0.000000 5 N 5.076029 3.633942 6.201283 2.932839 0.000000 6 N 2.562360 5.336682 8.722112 3.130632 4.811785 7 N 5.930794 4.755718 6.548561 2.772507 1.351440 8 N 7.156595 5.002014 6.401215 4.786118 2.189804 9 N 9.352698 12.862537 15.805367 9.564638 11.110867 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090263 6.369629 2.392952 3.841115 12 C 3.672697 2.969939 6.386118 2.407769 1.449832 13 C 5.017676 2.372194 4.139042 2.420107 2.919232 14 C 3.916135 4.081979 6.380817 2.822686 5.029222 15 C 1.749960 4.146125 7.839968 3.023785 4.306950 16 C 5.229509 1.352123 3.591934 3.738421 3.484705 17 C 6.259424 3.616214 3.612957 2.746964 3.660020 18 C 2.538005 6.260415 9.980053 4.400995 5.660018 19 C 6.536679 2.333962 2.345280 4.868686 4.524220 20 C 7.405267 4.111173 2.355563 4.136306 4.661234 21 C 5.959381 3.843686 6.111029 4.205484 1.342028 22 C 1.711999 6.008900 10.154257 5.140565 5.872923 23 C 7.497771 3.590287 1.341042 4.994390 5.001200 24 C 3.979136 7.641460 11.141181 5.200964 6.618802 25 C 7.072927 5.395916 6.623932 4.017272 2.090252 26 C 4.702433 8.717188 12.437716 6.551445 7.703849 27 C 4.977164 8.087458 11.095543 4.948543 6.753683 28 C 6.077531 9.996652 13.545174 7.479566 8.732915 29 C 6.294673 9.450585 12.318254 6.117541 7.903775 30 C 6.767082 10.331817 13.496298 7.297496 8.827138 31 C 8.191657 11.723314 14.757314 8.524150 10.067369 32 H 2.767172 2.330604 6.076445 3.305038 4.107713 33 H 3.271154 3.895883 7.443252 2.596910 2.072905 34 H 3.416386 2.313890 6.347250 3.356052 2.059650 35 H 4.384924 4.944296 6.934455 2.537799 5.198532 36 H 4.784361 3.888806 5.444051 3.110438 5.176053 37 H 3.821339 4.585823 7.065002 3.851768 5.940622 38 H 5.208344 4.606876 6.390247 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325145 3.851489 40 H 6.938203 2.570358 2.609892 5.841442 5.229007 41 H 8.360956 5.195102 2.599133 4.755740 5.453936 42 H 5.866900 3.475081 6.139297 4.881645 2.131622 43 H 2.446120 6.819309 11.113507 6.186141 6.699471 44 H 8.006095 6.396798 7.120175 4.610772 3.131544 45 H 4.433168 8.677544 12.667170 7.033008 7.910371 46 H 4.909701 7.483649 10.182688 4.049407 6.146689 47 H 6.775565 10.845058 14.532599 8.508737 9.613638 48 H 7.118543 9.938496 12.445946 6.288340 8.242866 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961558 2.254289 0.000000 9 N 7.613534 10.717265 12.703940 0.000000 10 C 3.235763 2.974540 4.501493 10.398836 0.000000 11 C 2.497218 4.452119 5.944566 10.053843 1.562113 12 C 3.587865 2.428953 3.609079 10.453271 1.547259 13 C 4.676127 3.424840 4.416662 11.841373 1.535096 14 C 3.026079 5.383556 7.029977 10.099532 2.553912 15 C 1.299024 4.887172 6.495370 8.873520 2.558838 16 C 5.525190 4.317741 4.702906 12.939642 2.577687 17 C 5.504707 3.703664 4.731836 12.236861 2.548754 18 C 1.377609 5.989356 7.754173 6.865816 4.444596 19 C 6.855671 5.240286 5.255588 14.236376 3.867901 20 C 6.839791 4.733213 5.278846 13.589992 3.844840 21 C 6.058013 2.198941 1.324467 12.296014 3.606671 22 C 2.315168 6.471080 7.940673 7.774631 4.816462 23 C 7.399791 5.388324 5.502370 14.509192 4.332998 24 C 2.454815 6.710209 8.605057 5.395752 5.557418 25 C 6.398058 1.323694 1.353544 11.752177 4.127457 26 C 3.746092 7.844251 9.621056 4.833157 6.830094 27 C 2.830747 6.577601 8.655487 4.833741 5.641669 28 C 4.880647 8.714316 10.557650 3.511186 7.934382 29 C 4.216399 7.588746 9.682000 3.511445 6.933099 30 C 5.073935 8.604462 10.590373 2.591977 7.984433 31 C 6.468496 9.740346 11.731557 1.163402 9.303315 32 H 3.329301 4.966701 6.102421 10.940440 2.143388 33 H 2.968552 2.734477 4.159907 9.480711 2.160942 34 H 4.072871 3.303540 3.919838 11.137307 2.194399 35 H 2.799424 5.293257 7.178465 9.319612 2.833945 36 H 4.064481 5.510465 6.986890 11.066665 2.768328 37 H 3.257139 6.387247 7.988573 10.134785 3.502390 38 H 3.792957 1.917717 4.052218 9.744496 1.934181 39 H 5.279606 3.545941 4.959964 11.538161 2.710544 40 H 7.586469 6.078220 5.814291 15.074074 4.730549 41 H 7.581757 5.306500 5.862117 14.000337 4.714281 42 H 6.411563 3.228129 2.153177 12.902087 4.016853 43 H 3.359285 7.332863 8.684286 7.746508 5.836392 44 H 7.099375 2.103222 2.150446 11.912063 4.961050 45 H 4.111187 8.215454 9.827807 5.633539 7.108103 46 H 2.449406 5.889196 8.048974 5.652403 4.881302 47 H 5.847216 9.637154 11.398196 3.494347 8.904598 48 H 4.844644 7.766264 9.923146 3.495020 7.271947 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.526977 2.530098 0.000000 14 C 1.531158 3.906167 3.070720 0.000000 15 C 1.505906 2.910731 3.876305 2.488112 0.000000 16 C 3.157769 3.105459 1.395974 3.815319 4.491010 17 C 3.574663 3.638369 1.397083 3.634859 4.922781 18 C 3.676225 4.456907 5.914941 4.280828 2.221020 19 C 4.438912 4.407589 2.451918 4.834996 5.829538 20 C 4.749063 4.804740 2.442773 4.687735 6.175806 21 C 4.909968 2.534014 3.634280 6.129010 5.439127 22 C 3.914234 4.585990 6.197327 4.757814 2.438784 23 C 5.074085 5.089171 2.798010 5.178736 6.532364 24 C 4.942830 5.583216 7.054540 5.333742 3.585139 25 C 5.644437 3.478967 4.239369 6.575074 6.147334 26 C 6.174328 6.689058 8.337981 6.625900 4.732210 27 C 5.223852 5.876641 7.086716 5.359239 4.123780 28 C 7.366350 7.826489 9.445894 7.698006 5.979923 29 C 6.586737 7.141861 8.356909 6.633952 5.509478 30 C 7.548960 8.030042 9.459905 7.706663 6.310242 31 C 8.923372 9.354424 10.760417 9.011870 7.720624 32 H 1.094149 2.815041 2.634624 2.149615 2.107374 33 H 2.795886 1.092973 3.466922 4.149985 2.577773 34 H 2.768105 1.089820 2.828878 4.236821 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748196 36 H 2.172177 4.239839 2.696381 1.092975 3.443047 37 H 2.164172 4.703084 4.011797 1.093114 2.718958 38 H 3.222925 2.410447 2.733056 3.787207 3.751530 39 H 3.766756 3.870752 2.131092 3.653875 4.951695 40 H 5.147930 5.092844 3.427755 5.608334 6.468605 41 H 5.633684 5.711340 3.427793 5.397099 7.034012 42 H 5.103204 2.873568 3.943550 6.408208 5.626149 43 H 4.947982 5.465542 7.199422 5.796775 3.498558 44 H 6.490814 4.462014 5.036961 7.289486 6.982588 45 H 6.362580 6.835637 8.595066 6.947607 4.863985 46 H 4.570928 5.313069 6.256350 4.578562 3.716677 47 H 8.305855 8.711091 10.422611 8.681150 6.876338 48 H 7.049106 7.596003 8.616058 6.950654 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826217 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160935 2.425642 0.000000 21 C 3.781926 4.309087 6.827695 4.543809 4.997719 22 C 6.662658 7.301191 1.373789 8.015526 8.567309 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925222 7.809790 1.470284 9.276030 9.177976 25 C 4.912259 4.342219 7.250702 5.585223 5.076666 26 C 9.127126 9.158304 2.511244 10.494078 10.524980 27 C 8.141447 7.607257 2.482764 9.440199 8.975485 28 C 10.326668 10.156573 3.780619 11.685542 11.535632 29 C 9.462915 8.776615 3.762793 10.744867 10.134665 30 C 10.483255 9.991356 4.273867 11.805503 11.364392 31 C 11.829934 11.210478 5.702423 13.137657 12.573667 32 H 2.737815 3.858762 4.307633 3.969729 4.826258 33 H 4.140016 4.492555 3.631938 5.471891 5.749148 34 H 2.893269 4.122095 4.798434 4.169411 5.116616 35 H 4.551068 3.846276 4.098309 5.569259 4.994403 36 H 3.348171 3.009697 5.347769 4.130170 3.849002 37 H 4.528234 4.636797 4.296986 5.490227 5.579940 38 H 4.022989 2.899957 4.938817 5.077766 4.220670 39 H 3.352771 1.084097 6.620204 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411879 41 H 3.843456 2.165801 8.929843 3.401649 1.084155 42 H 3.715122 4.803156 7.102587 4.405533 5.371458 43 H 7.581441 8.341012 2.220576 8.923356 9.593656 44 H 5.798565 4.892422 7.953265 6.368196 5.533478 45 H 9.240315 9.540972 2.745891 10.611593 10.883453 46 H 7.391823 6.661254 2.670875 8.643322 8.014909 47 H 11.250923 11.180280 4.655777 12.619515 12.558974 48 H 9.811093 8.868364 4.630101 11.037168 10.191611 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078005 8.854793 0.000000 24 C 7.823421 2.538618 9.812046 0.000000 25 C 2.090996 7.662952 5.632873 7.946847 0.000000 26 C 8.830217 3.025628 11.106179 1.403779 9.024780 27 C 8.032885 3.778119 9.783959 1.403216 7.807843 28 C 9.876283 4.409611 12.213750 2.425955 9.857722 29 C 9.167456 4.960032 11.019394 2.426836 8.751989 30 C 10.034467 5.219199 12.180160 2.803776 9.737860 31 C 11.263325 6.624127 13.451904 4.232351 10.817668 32 H 4.950268 4.211285 4.844334 5.688427 6.038174 33 H 3.198228 3.824893 6.132038 4.663783 3.871286 34 H 2.646806 4.614899 5.108100 6.065295 4.137731 35 H 6.410594 4.871283 5.727709 4.901454 6.527712 36 H 6.153624 5.781509 4.316258 6.398548 6.582291 37 H 7.009708 4.634063 5.932972 5.355653 7.593192 38 H 3.677148 5.671178 5.124526 5.635083 3.138955 39 H 4.687794 7.285976 3.372929 7.434847 4.276832 40 H 5.058125 8.515184 2.162733 9.989963 6.336324 41 H 5.779364 9.439991 2.145523 9.850655 5.539556 42 H 1.081145 6.945160 5.175747 8.213055 3.150613 43 H 7.614998 1.080595 9.826184 2.948847 8.471500 44 H 3.136743 8.480615 6.223357 8.508410 1.081491 45 H 8.948784 2.727888 11.342874 2.165832 9.369400 46 H 7.466773 4.044493 8.888313 2.147339 7.141269 47 H 10.706346 5.068263 13.198808 3.408811 10.746576 48 H 9.522125 5.902194 11.179477 3.409985 8.886846 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520827 8.394508 33 H 5.708978 5.019936 6.821903 6.254596 7.062812 34 H 7.066289 6.557761 8.293649 7.863605 8.651886 35 H 6.255006 4.669760 7.192710 5.859570 7.028237 36 H 7.706571 6.350927 8.763835 7.593385 8.719443 37 H 6.541226 5.516435 7.632899 6.771290 7.738045 38 H 6.935118 5.328791 7.797747 6.404087 7.570808 39 H 8.812850 7.053881 9.703380 8.130906 9.404710 40 H 11.149476 10.261836 12.389676 11.593950 12.599083 41 H 11.223923 9.516659 12.161608 10.598277 11.881852 42 H 9.152562 8.580220 10.278425 9.770502 10.565488 43 H 2.917211 4.325202 4.254247 5.325424 5.300694 44 H 9.583775 8.221618 10.304596 9.045276 10.061258 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382584 3.251918 0.000000 34 H 10.015052 2.606386 1.778881 0.000000 35 H 8.269185 3.059450 4.266255 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527052 1.776031 37 H 9.045690 2.473872 4.854809 4.877638 1.774132 38 H 8.740665 4.034337 2.600975 3.460924 3.492640 39 H 10.555187 4.319268 4.530191 4.581162 3.546191 40 H 13.957920 4.494148 6.149627 4.650799 6.438291 41 H 13.028282 5.806230 6.602096 6.116080 5.556465 42 H 11.840170 4.914938 3.580349 2.546722 6.846331 43 H 6.635011 5.143129 4.667251 5.397753 5.926852 44 H 11.044510 6.969114 4.766334 5.189953 7.122250 45 H 4.580837 6.844879 5.868231 7.052276 6.736087 46 H 4.596569 5.573799 4.582454 6.085468 3.783574 47 H 2.676179 8.956408 7.685762 9.113569 8.221475 48 H 2.676178 8.048915 6.775422 8.409893 6.060278 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822090 0.000000 39 H 3.171335 4.712105 2.412160 0.000000 40 H 4.931383 6.132869 6.056481 4.951066 0.000000 41 H 4.521577 6.288672 4.768558 2.498569 4.300573 42 H 6.420188 7.187039 4.508452 5.357785 4.701591 43 H 6.815406 5.592373 6.667638 8.347284 9.354824 44 H 7.266322 8.338922 3.662989 4.661158 7.154549 45 H 8.031605 6.781847 7.433629 9.307541 11.178263 46 H 5.501242 4.870101 4.465395 6.052605 9.516716 47 H 9.757926 8.562279 8.810760 10.753822 13.285709 48 H 7.826634 7.162407 6.520304 8.117484 11.943697 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610391 0.000000 44 H 5.807170 4.167815 9.291432 0.000000 45 H 11.654928 9.148964 2.249729 10.010137 0.000000 46 H 8.508158 8.074644 4.798812 7.531823 4.298448 47 H 13.207334 11.061422 4.700636 11.199001 2.451513 48 H 10.550427 10.211826 6.348174 9.065325 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741250 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113126320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3074 374. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000370 -0.000002262 -0.000001948 2 9 0.000000425 -0.000002281 -0.000000866 3 9 -0.000000168 0.000001402 -0.000000192 4 8 -0.000000000 0.000001452 0.000000608 5 7 -0.000000028 -0.000000990 0.000003141 6 7 0.000000067 0.000000412 -0.000001472 7 7 -0.000000548 0.000000057 0.000003305 8 7 -0.000000446 -0.000001319 0.000005214 9 7 -0.000000148 0.000002418 -0.000000113 10 6 -0.000000072 0.000000177 0.000000010 11 6 0.000000144 -0.000000425 -0.000001679 12 6 0.000000219 -0.000001430 0.000001390 13 6 -0.000000088 0.000000352 0.000000136 14 6 -0.000000054 0.000001156 -0.000002908 15 6 0.000000219 -0.000001990 -0.000001640 16 6 0.000000051 -0.000000824 -0.000000443 17 6 -0.000000238 0.000001965 0.000000357 18 6 0.000000129 -0.000001066 -0.000001445 19 6 0.000000223 -0.000000491 -0.000000357 20 6 -0.000000299 0.000002356 0.000000254 21 6 0.000000150 -0.000001767 0.000003863 22 6 0.000000518 -0.000003384 -0.000001995 23 6 -0.000000215 0.000001107 -0.000000244 24 6 0.000000086 -0.000000375 -0.000001153 25 6 0.000000332 0.000000602 0.000005465 26 6 0.000000102 -0.000001392 -0.000001199 27 6 -0.000000121 0.000001211 -0.000000702 28 6 0.000000275 -0.000000562 -0.000001020 29 6 -0.000000173 0.000001980 -0.000000569 30 6 -0.000000092 0.000001024 -0.000000609 31 6 -0.000000412 0.000001849 -0.000000114 32 1 0.000000166 -0.000001288 -0.000002138 33 1 0.000000137 -0.000001515 0.000001478 34 1 0.000000284 -0.000002540 0.000000864 35 1 -0.000000178 0.000002045 -0.000002423 36 1 -0.000000099 0.000001584 -0.000002926 37 1 0.000000055 0.000000733 -0.000004056 38 1 -0.000000184 0.000001573 0.000001830 39 1 -0.000000449 0.000002907 0.000000667 40 1 0.000000155 -0.000001457 -0.000000864 41 1 -0.000000451 0.000003569 0.000000533 42 1 0.000000258 -0.000003077 0.000003361 43 1 0.000000558 -0.000003884 -0.000002004 44 1 -0.000000376 0.000001175 0.000006051 45 1 0.000000343 -0.000002634 -0.000001624 46 1 -0.000000207 0.000001937 -0.000000634 47 1 0.000000171 -0.000001331 -0.000001113 48 1 -0.000000391 0.000003243 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000093 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 DE= -1.73D-11 DEPred=-3.60D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.30D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00200 0.00277 0.00346 0.00497 Eigenvalues --- 0.00547 0.00986 0.01272 0.01342 0.01497 Eigenvalues --- 0.01771 0.01796 0.01878 0.02054 0.02061 Eigenvalues --- 0.02126 0.02132 0.02156 0.02162 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02277 0.02460 Eigenvalues --- 0.02505 0.02534 0.02930 0.02973 0.03818 Eigenvalues --- 0.04728 0.04920 0.05171 0.05373 0.05565 Eigenvalues --- 0.05595 0.05678 0.05856 0.05913 0.06346 Eigenvalues --- 0.06862 0.08003 0.08855 0.09328 0.12393 Eigenvalues --- 0.13928 0.15251 0.15591 0.15928 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16050 0.16095 0.16245 0.16377 0.17219 Eigenvalues --- 0.17825 0.18716 0.19739 0.21408 0.22055 Eigenvalues --- 0.22483 0.22790 0.23249 0.23695 0.24036 Eigenvalues --- 0.24087 0.24512 0.24647 0.24934 0.24998 Eigenvalues --- 0.25066 0.25590 0.25800 0.25984 0.26532 Eigenvalues --- 0.27713 0.28222 0.29269 0.30486 0.31346 Eigenvalues --- 0.32005 0.32760 0.33634 0.34391 0.34440 Eigenvalues --- 0.34489 0.34526 0.34694 0.34869 0.35139 Eigenvalues --- 0.35400 0.35410 0.35443 0.35484 0.35499 Eigenvalues --- 0.35555 0.35616 0.35841 0.35925 0.36245 Eigenvalues --- 0.36616 0.41048 0.41451 0.41810 0.42466 Eigenvalues --- 0.42640 0.43143 0.44253 0.45509 0.45649 Eigenvalues --- 0.46465 0.46880 0.47127 0.47507 0.47550 Eigenvalues --- 0.47825 0.48354 0.49130 0.50267 0.51759 Eigenvalues --- 0.52923 0.53713 0.55276 0.56447 0.60809 Eigenvalues --- 0.64410 0.64841 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.02583602D-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: 0.74189 0.25811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 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-3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.237275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714633 2.562756 2 9 0 -3.569175 -1.142530 1.732014 3 9 0 -7.010374 -1.112142 -1.438054 4 8 0 -0.873535 0.290082 -1.258569 5 7 0 -2.130573 2.040719 0.730570 6 7 0 1.550239 -1.017776 0.229935 7 7 0 -1.823224 2.743072 -0.382367 8 7 0 -3.484607 3.761597 0.750874 9 7 0 8.660775 0.930063 -1.670620 10 6 0 -1.561272 -0.209885 -0.138840 11 6 0 -0.886738 -1.562339 0.256218 12 6 0 -1.438040 0.801599 1.025514 13 6 0 -3.038199 -0.457639 -0.476218 14 6 0 -0.805329 -2.513819 -0.940654 15 6 0 0.478393 -1.383417 0.866265 16 6 0 -3.968976 -0.907380 0.461935 17 6 0 -3.519361 -0.242639 -1.770088 18 6 0 2.652134 -0.968631 1.055295 19 6 0 -5.304180 -1.134743 0.170900 20 6 0 -4.851014 -0.456742 -2.113546 21 6 0 -3.121995 2.659720 1.390086 22 6 0 2.404190 -1.316147 2.361072 23 6 0 -5.722438 -0.899769 -1.130623 24 6 0 3.948821 -0.565553 0.491499 25 6 0 -2.665524 3.762679 -0.326708 26 6 0 5.113879 -0.523020 1.273438 27 6 0 4.033647 -0.211706 -0.863717 28 6 0 6.325798 -0.139650 0.723545 29 6 0 5.240620 0.173295 -1.425502 30 6 0 6.396693 0.211769 -0.633158 31 6 0 7.644534 0.607646 -1.204998 32 1 0 -1.527085 -2.012022 1.021007 33 1 0 -0.380032 1.026590 1.182325 34 1 0 -1.859203 0.401363 1.947544 35 1 0 -0.152168 -2.100671 -1.710655 36 1 0 -1.796852 -2.678066 -1.370188 37 1 0 -0.403975 -3.479834 -0.623435 38 1 0 -1.072153 1.245358 -1.315311 39 1 0 -2.815607 0.095447 -2.522214 40 1 0 -5.989091 -1.482431 0.935004 41 1 0 -5.210899 -0.286348 -3.121932 42 1 0 -3.535398 2.283084 2.315352 43 1 0 3.087302 -1.361134 3.197146 44 1 0 -2.679813 4.528964 -1.089745 45 1 0 5.081097 -0.792570 2.323777 46 1 0 3.135104 -0.243006 -1.469341 47 1 0 7.219516 -0.110977 1.337614 48 1 0 5.294211 0.444989 -2.474429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611080 4.273458 6.297558 0.000000 5 N 5.076000 3.633944 6.201284 2.932840 0.000000 6 N 2.562360 5.336685 8.722109 3.130625 4.811799 7 N 5.930763 4.755718 6.548562 2.772507 1.351440 8 N 7.156563 5.002025 6.401232 4.786123 2.189803 9 N 9.352697 12.862553 15.805367 9.564645 11.110917 10 C 3.861564 2.898550 5.674040 1.405967 2.478951 11 C 2.833204 3.090256 6.369627 2.392951 3.841115 12 C 3.672670 2.969936 6.386116 2.407769 1.449832 13 C 5.017671 2.372193 4.139042 2.420110 2.919232 14 C 3.916148 4.081964 6.380806 2.822691 5.029222 15 C 1.749960 4.146125 7.839968 3.023777 4.306951 16 C 5.229508 1.352123 3.591934 3.738423 3.484706 17 C 6.259419 3.616214 3.612957 2.746969 3.660020 18 C 2.538005 6.260421 9.980052 4.400984 5.660028 19 C 6.536680 2.333962 2.345280 4.868688 4.524221 20 C 7.405265 4.111173 2.355563 4.136311 4.661234 21 C 5.959352 3.843695 6.111040 4.205488 1.342028 22 C 1.711999 6.008906 10.154260 5.140550 5.872918 23 C 7.497772 3.590287 1.341042 4.994395 5.001200 24 C 3.979136 7.641469 11.141180 5.200958 6.618825 25 C 7.072893 5.395924 6.623948 4.017277 2.090252 26 C 4.702431 8.717196 12.437715 6.551436 7.703866 27 C 4.977164 8.087469 11.095541 4.948548 6.753723 28 C 6.077529 9.996663 13.545173 7.479561 8.732941 29 C 6.294673 9.450598 12.318253 6.117548 7.903823 30 C 6.767082 10.331829 13.496297 7.297499 8.827178 31 C 8.191656 11.723328 14.757314 8.524155 10.067415 32 H 2.767175 2.330596 6.076448 3.305038 4.107708 33 H 3.271116 3.895879 7.443251 2.596912 2.072905 34 H 3.416366 2.313885 6.347245 3.356052 2.059650 35 H 4.384933 4.944284 6.934442 2.537805 5.198537 36 H 4.784372 3.888786 5.444037 3.110446 5.176049 37 H 3.821362 4.585806 7.064990 3.851772 5.940621 38 H 5.208317 4.606877 6.390254 0.977354 2.436900 39 H 6.469728 4.494320 4.497749 2.325151 3.851488 40 H 6.938206 2.570359 2.609892 5.841445 5.229009 41 H 8.360954 5.195102 2.599133 4.755746 5.453936 42 H 5.866875 3.475091 6.139305 4.881648 2.131621 43 H 2.446120 6.819317 11.113511 6.186125 6.699465 44 H 8.006060 6.396806 7.120193 4.610777 3.131544 45 H 4.433165 8.677550 12.667169 7.032993 7.910375 46 H 4.909703 7.483660 10.182686 4.049419 6.146736 47 H 6.775563 10.845069 14.532599 8.508730 9.613660 48 H 7.118544 9.938511 12.445945 6.288354 8.242924 6 7 8 9 10 6 N 0.000000 7 N 5.089119 0.000000 8 N 6.961570 2.254290 0.000000 9 N 7.613535 10.717315 12.703996 0.000000 10 C 3.235766 2.974538 4.501497 10.398851 0.000000 11 C 2.497218 4.452118 5.944569 10.053844 1.562113 12 C 3.587880 2.428952 3.609079 10.453311 1.547258 13 C 4.676128 3.424839 4.416672 11.841382 1.535096 14 C 3.026074 5.383557 7.029981 10.099521 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525192 4.317742 4.702919 12.939652 2.577686 17 C 5.504704 3.703663 4.731846 12.236864 2.548755 18 C 1.377609 5.989360 7.754180 6.865816 4.444597 19 C 6.855671 5.240287 5.255604 14.236383 3.867901 20 C 6.839788 4.733212 5.278859 13.589991 3.844841 21 C 6.058027 2.198941 1.324467 12.296069 3.606675 22 C 2.315168 6.471070 7.940664 7.774629 4.816458 23 C 7.399789 5.388325 5.502386 14.509194 4.332998 24 C 2.454815 6.710227 8.605078 5.395752 5.557424 25 C 6.398066 1.323694 1.353544 11.752228 4.127461 26 C 3.746093 7.844261 9.621069 4.833157 6.830097 27 C 2.830748 6.577640 8.655529 4.833741 5.641681 28 C 4.880647 8.714337 10.557675 3.511186 7.934388 29 C 4.216401 7.588793 9.682051 3.511444 6.933114 30 C 5.073936 8.604500 10.590416 2.591977 7.984445 31 C 6.468497 9.740390 11.731608 1.163402 9.303328 32 H 3.329301 4.966696 6.102421 10.940440 2.143388 33 H 2.968573 2.734478 4.159904 9.480760 2.160943 34 H 4.072890 3.303540 3.919838 11.137351 2.194398 35 H 2.799418 5.293262 7.178472 9.319599 2.833946 36 H 4.064477 5.510464 6.986893 11.066654 2.768326 37 H 3.257134 6.387248 7.988575 10.134766 3.502389 38 H 3.792953 1.917717 4.052224 9.744513 1.934181 39 H 5.279602 3.545939 4.959972 11.538161 2.710546 40 H 7.586469 6.078222 5.814308 15.074083 4.730548 41 H 7.581753 5.306500 5.862130 14.000332 4.714282 42 H 6.411579 3.228129 2.153177 12.902143 4.016856 43 H 3.359285 7.332849 8.684274 7.746505 5.836387 44 H 7.099381 2.103221 2.150446 11.912114 4.961053 45 H 4.111187 8.215451 9.827805 5.633540 7.108100 46 H 2.449409 5.889243 8.049023 5.652402 4.881319 47 H 5.847216 9.637171 11.398216 3.494348 8.904602 48 H 4.844646 7.766324 9.923210 3.495019 7.271966 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505905 2.910734 3.876305 2.488113 0.000000 16 C 3.157765 3.105458 1.395974 3.815306 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456918 5.914942 4.280826 2.221020 19 C 4.438909 4.407588 2.451918 4.834982 5.829538 20 C 4.749064 4.804739 2.442773 4.687729 6.175805 21 C 4.909970 2.534014 3.634287 6.129012 5.439130 22 C 3.914234 4.585989 6.197326 4.757817 2.438784 23 C 5.074083 5.089170 2.798010 5.178726 6.532364 24 C 4.942830 5.583238 7.054543 5.333737 3.585140 25 C 5.644439 3.478967 4.239377 6.575080 6.147332 26 C 6.174327 6.689075 8.337982 6.625897 4.732209 27 C 5.223854 5.876677 7.086723 5.359229 4.123782 28 C 7.366350 7.826513 9.445898 7.698000 5.979922 29 C 6.586739 7.141901 8.356918 6.633941 5.509479 30 C 7.548961 8.030077 9.459912 7.706654 6.310243 31 C 8.923373 9.354461 10.760425 9.011859 7.720624 32 H 1.094149 2.815034 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149989 2.577774 34 H 2.768103 1.089820 2.828876 4.236817 3.133522 35 H 2.167484 4.190855 3.542960 1.090969 2.748195 36 H 2.172177 4.239836 2.696372 1.092975 3.443047 37 H 2.164171 4.703083 4.011792 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787211 3.751522 39 H 3.766759 3.870752 2.131092 3.653877 4.951693 40 H 5.147925 5.092843 3.427755 5.608318 6.468606 41 H 5.633686 5.711340 3.427793 5.397096 7.034011 42 H 5.103206 2.873568 3.943556 6.408208 5.626153 43 H 4.947982 5.465539 7.199422 5.796779 3.498558 44 H 6.490816 4.462014 5.036970 7.289493 6.982584 45 H 6.362578 6.835643 8.595064 6.947606 4.863983 46 H 4.570930 5.313111 6.256359 4.578549 3.716679 47 H 8.305855 8.711112 10.422614 8.681146 6.876337 48 H 7.049108 7.596050 8.616069 6.950641 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826214 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827706 4.543820 4.997727 22 C 6.662661 7.301188 1.373789 8.015531 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925227 7.809788 1.470284 9.276033 9.177973 25 C 4.912269 4.342229 7.250703 5.585236 5.076678 26 C 9.127131 9.158301 2.511243 10.494081 10.524977 27 C 8.141455 7.607259 2.482764 9.440203 8.975484 28 C 10.326675 10.156572 3.780618 11.685547 11.535629 29 C 9.462924 8.776617 3.762793 10.744872 10.134665 30 C 10.483264 9.991357 4.273867 11.805509 11.364390 31 C 11.829944 11.210479 5.702423 13.137664 12.573666 32 H 2.737814 3.858768 4.307634 3.969729 4.826264 33 H 4.140014 4.492557 3.631951 5.471889 5.749149 34 H 2.893264 4.122092 4.798453 4.169406 5.116612 35 H 4.551056 3.846271 4.098305 5.569245 4.994394 36 H 3.348153 3.009694 5.347767 4.130151 3.848995 37 H 4.528220 4.636795 4.296984 5.490212 5.579935 38 H 4.022992 2.899963 4.938808 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867063 8.657321 1.083441 3.411879 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715132 4.803161 7.102601 4.405543 5.371465 43 H 7.581446 8.341009 2.220576 8.923362 9.593656 44 H 5.798576 4.892433 7.953263 6.368210 5.533493 45 H 9.240317 9.540966 2.745890 10.611595 10.883448 46 H 7.391831 6.661257 2.670875 8.643327 8.014908 47 H 11.250930 11.180278 4.655776 12.619520 12.558971 48 H 9.811104 8.868369 4.630102 11.037174 10.191611 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823445 2.538617 9.812046 0.000000 25 C 2.090996 7.662939 5.632887 7.946862 0.000000 26 C 8.830235 3.025626 11.106179 1.403779 9.024787 27 C 8.032927 3.778119 9.783959 1.403216 7.807881 28 C 9.876312 4.409609 12.213751 2.425955 9.857741 29 C 9.167507 4.960032 11.019395 2.426837 8.752036 30 C 10.034510 5.219197 12.180161 2.803776 9.737897 31 C 11.263375 6.624125 13.451906 4.232350 10.817713 32 H 4.950266 4.211287 4.844338 5.688427 6.038174 33 H 3.198224 3.824886 6.132038 4.663811 3.871283 34 H 2.646806 4.614907 5.108095 6.065323 4.137731 35 H 6.410600 4.871284 5.727697 4.901447 6.527721 36 H 6.153623 5.781512 4.316243 6.398543 6.582297 37 H 7.009709 4.634071 5.932961 5.355646 7.593197 38 H 3.677152 5.671160 5.124532 5.635081 3.138961 39 H 4.687799 7.285970 3.372929 7.434842 4.276840 40 H 5.058137 8.515191 2.162733 9.989968 6.336338 41 H 5.779372 9.439989 2.145522 9.850650 5.539569 42 H 1.081145 6.945161 5.175755 8.213082 3.150613 43 H 7.614992 1.080595 9.826187 2.948845 8.471482 44 H 3.136743 8.480598 6.223373 8.508421 1.081491 45 H 8.948788 2.727885 11.342872 2.165832 9.369392 46 H 7.466821 4.044493 8.888313 2.147339 7.141316 47 H 10.706370 5.068260 13.198809 3.408811 10.746589 48 H 9.522186 5.902194 11.179479 3.409985 8.886909 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708997 5.019983 6.821931 6.254647 7.062854 34 H 7.066313 6.557799 8.293679 7.863647 8.651924 35 H 6.255001 4.669747 7.192703 5.859557 7.028226 36 H 7.706567 6.350918 8.763830 7.593374 8.719435 37 H 6.541221 5.516419 7.632891 6.771272 7.738030 38 H 6.935111 5.328805 7.797746 6.404105 7.570818 39 H 8.812844 7.053881 9.703376 8.130906 9.404708 40 H 11.149481 10.261842 12.389683 11.593956 12.599090 41 H 11.223917 9.516655 12.161602 10.598273 11.881848 42 H 9.152584 8.580262 10.278457 9.770553 10.565533 43 H 2.917208 4.325201 4.254243 5.325423 5.300691 44 H 9.583779 8.221654 10.304611 9.045322 10.061293 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382630 3.251909 0.000000 34 H 10.015093 2.606376 1.778881 0.000000 35 H 8.269174 3.059450 4.266265 4.749375 0.000000 36 H 9.998147 2.496839 4.716691 4.527042 1.776031 37 H 9.045673 2.473871 4.854811 4.877633 1.774132 38 H 8.740679 4.034336 2.600976 3.460925 3.492646 39 H 10.555186 4.319275 4.530194 4.581160 3.546191 40 H 13.957928 4.494147 6.149625 4.650794 6.438276 41 H 13.028277 5.806236 6.602098 6.116076 5.556458 42 H 11.840221 4.914935 3.580344 2.546721 6.846334 43 H 6.635008 5.143131 4.667241 5.397760 5.926853 44 H 11.044554 6.969114 4.766332 5.189953 7.122260 45 H 4.580837 6.844877 5.868236 7.052291 6.736085 46 H 4.596569 5.573801 4.582508 6.085509 3.783558 47 H 2.676179 8.956408 7.685786 9.113597 8.221469 48 H 2.676178 8.048916 6.775481 8.409940 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822094 0.000000 39 H 3.171340 4.712109 2.412166 0.000000 40 H 4.931361 6.132851 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498570 4.300573 42 H 6.420184 7.187037 4.508456 5.357789 4.701603 43 H 6.815410 5.592382 6.667618 8.347278 9.354833 44 H 7.266329 8.338928 3.662994 4.661167 7.154564 45 H 8.031604 6.781848 7.433613 9.307532 11.178267 46 H 5.501230 4.870081 4.465418 6.052607 9.516721 47 H 9.757921 8.562273 8.810756 10.753817 13.285716 48 H 7.826621 7.162384 6.520332 8.117488 11.943704 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485516 7.610391 0.000000 44 H 5.807185 4.167815 9.291410 0.000000 45 H 11.654921 9.148974 2.249724 10.010125 0.000000 46 H 8.508155 8.074691 4.798812 7.531869 4.298448 47 H 13.207328 11.061450 4.700633 11.199011 2.451514 48 H 10.550424 10.211885 6.348172 9.065388 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741250 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109140022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000632 -0.000003665 -0.000002231 2 9 0.000000254 -0.000002333 -0.000000731 3 9 -0.000000150 0.000001421 -0.000000195 4 8 -0.000000483 0.000001552 0.000000568 5 7 0.000000047 -0.000001121 0.000002794 6 7 0.000000231 -0.000000530 -0.000001501 7 7 -0.000000135 0.000000554 0.000004161 8 7 -0.000000043 -0.000000797 0.000005309 9 7 -0.000000217 0.000002502 -0.000000027 10 6 0.000000024 0.000000044 0.000000159 11 6 0.000000138 -0.000000305 -0.000001725 12 6 0.000000023 -0.000001325 0.000001346 13 6 0.000000109 0.000000467 -0.000000038 14 6 0.000000029 0.000001124 -0.000002740 15 6 -0.000000001 -0.000000645 -0.000001457 16 6 0.000000054 -0.000000774 -0.000000412 17 6 -0.000000174 0.000001974 0.000000405 18 6 0.000000239 -0.000001286 -0.000001528 19 6 0.000000096 -0.000000480 -0.000000489 20 6 -0.000000338 0.000002337 0.000000262 21 6 0.000000211 -0.000002012 0.000003790 22 6 0.000000318 -0.000002457 -0.000001805 23 6 -0.000000105 0.000001094 -0.000000135 24 6 0.000000050 -0.000000457 -0.000001188 25 6 -0.000000371 0.000000004 0.000004797 26 6 0.000000184 -0.000001396 -0.000001282 27 6 -0.000000060 0.000001214 -0.000000662 28 6 0.000000214 -0.000000532 -0.000001269 29 6 -0.000000095 0.000002012 -0.000000400 30 6 -0.000000010 0.000001098 -0.000000489 31 6 -0.000000506 0.000001648 -0.000000182 32 1 0.000000236 -0.000001375 -0.000002140 33 1 0.000000096 -0.000001497 0.000001398 34 1 0.000000303 -0.000002480 0.000000893 35 1 -0.000000142 0.000002072 -0.000002473 36 1 -0.000000084 0.000001561 -0.000002917 37 1 0.000000088 0.000000699 -0.000004114 38 1 -0.000000241 0.000001432 0.000001795 39 1 -0.000000375 0.000002965 0.000000596 40 1 0.000000189 -0.000001440 -0.000000848 41 1 -0.000000416 0.000003565 0.000000545 42 1 0.000000224 -0.000003070 0.000003501 43 1 0.000000474 -0.000003801 -0.000001984 44 1 -0.000000396 0.000001220 0.000006091 45 1 0.000000393 -0.000002635 -0.000001617 46 1 -0.000000261 0.000001925 -0.000000663 47 1 0.000000160 -0.000001342 -0.000001094 48 1 -0.000000413 0.000003273 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000072 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 DE= 9.09D-13 DEPred=-3.24D-11 R=-2.81D-02 Trust test=-2.81D-02 RLast= 7.03D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00235 0.00306 0.00364 0.00497 Eigenvalues --- 0.00534 0.00983 0.01246 0.01335 0.01494 Eigenvalues --- 0.01773 0.01795 0.01879 0.02053 0.02062 Eigenvalues --- 0.02126 0.02131 0.02156 0.02161 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02235 0.02261 0.02267 0.02278 0.02457 Eigenvalues --- 0.02505 0.02567 0.02933 0.02976 0.03809 Eigenvalues --- 0.04733 0.04898 0.05160 0.05406 0.05575 Eigenvalues --- 0.05597 0.05674 0.05840 0.05950 0.06334 Eigenvalues --- 0.06916 0.07919 0.08900 0.09325 0.12358 Eigenvalues --- 0.14295 0.15350 0.15415 0.15919 0.15990 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16058 0.16094 0.16268 0.16374 0.17228 Eigenvalues --- 0.17827 0.18646 0.19598 0.21769 0.22033 Eigenvalues --- 0.22570 0.22741 0.23143 0.23618 0.23983 Eigenvalues --- 0.24088 0.24524 0.24639 0.24933 0.24999 Eigenvalues --- 0.25058 0.25552 0.25868 0.26202 0.26529 Eigenvalues --- 0.27733 0.28221 0.29250 0.30664 0.31124 Eigenvalues --- 0.32172 0.32557 0.33753 0.34404 0.34444 Eigenvalues --- 0.34492 0.34535 0.34701 0.34852 0.35124 Eigenvalues --- 0.35400 0.35405 0.35423 0.35483 0.35501 Eigenvalues --- 0.35581 0.35664 0.35837 0.35962 0.36124 Eigenvalues --- 0.36801 0.40940 0.41528 0.41886 0.42406 Eigenvalues --- 0.42658 0.43114 0.44432 0.45591 0.45704 Eigenvalues --- 0.46478 0.46887 0.47030 0.47505 0.47552 Eigenvalues --- 0.47771 0.48402 0.49243 0.50437 0.51822 Eigenvalues --- 0.52922 0.53971 0.55217 0.56467 0.60687 Eigenvalues --- 0.64167 0.65260 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.99938465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38333 0.61667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 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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 0.000017 0.000004 NO Predicted change in Energy=-1.208549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714663 2.562751 2 9 0 -3.569173 -1.142518 1.732020 3 9 0 -7.010380 -1.112130 -1.438038 4 8 0 -0.873535 0.290068 -1.258578 5 7 0 -2.130558 2.040719 0.730559 6 7 0 1.550235 -1.017780 0.229936 7 7 0 -1.823210 2.743065 -0.382382 8 7 0 -3.484585 3.761602 0.750860 9 7 0 8.660762 0.930103 -1.670608 10 6 0 -1.561271 -0.209892 -0.138844 11 6 0 -0.886741 -1.562346 0.256218 12 6 0 -1.438029 0.801597 1.025506 13 6 0 -3.038200 -0.457640 -0.476216 14 6 0 -0.805335 -2.513830 -0.940652 15 6 0 0.478390 -1.383429 0.866264 16 6 0 -3.968976 -0.907372 0.461942 17 6 0 -3.519363 -0.242646 -1.770086 18 6 0 2.652131 -0.968642 1.055295 19 6 0 -5.304182 -1.134731 0.170911 20 6 0 -4.851018 -0.456744 -2.113540 21 6 0 -3.121975 2.659726 1.390076 22 6 0 2.404189 -1.316171 2.361069 23 6 0 -5.722442 -0.899761 -1.130613 24 6 0 3.948817 -0.565555 0.491502 25 6 0 -2.665507 3.762675 -0.326725 26 6 0 5.113876 -0.523030 1.273438 27 6 0 4.033638 -0.211689 -0.863709 28 6 0 6.325793 -0.139649 0.723547 29 6 0 5.240609 0.173323 -1.425492 30 6 0 6.396684 0.211789 -0.633150 31 6 0 7.644522 0.607676 -1.204988 32 1 0 -1.527090 -2.012026 1.021007 33 1 0 -0.380020 1.026583 1.182311 34 1 0 -1.859191 0.401366 1.947539 35 1 0 -0.152172 -2.100687 -1.710654 36 1 0 -1.796858 -2.678074 -1.370187 37 1 0 -0.403985 -3.479845 -0.623430 38 1 0 -1.072150 1.245344 -1.315323 39 1 0 -2.815610 0.095433 -2.522216 40 1 0 -5.989092 -1.482410 0.935019 41 1 0 -5.210905 -0.286354 -3.121926 42 1 0 -3.535376 2.283096 2.315345 43 1 0 3.087301 -1.361166 3.197143 44 1 0 -2.679796 4.528957 -1.089765 45 1 0 5.081099 -0.792594 2.323774 46 1 0 3.135093 -0.242983 -1.469331 47 1 0 7.219512 -0.110983 1.337615 48 1 0 5.294197 0.445031 -2.474415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611090 4.273458 6.297557 0.000000 5 N 5.076016 3.633942 6.201284 2.932840 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811786 7 N 5.930780 4.755716 6.548562 2.772507 1.351440 8 N 7.156579 5.002022 6.401231 4.786123 2.189804 9 N 9.352697 12.862541 15.805363 9.564635 11.110880 10 C 3.861572 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841114 12 C 3.672685 2.969936 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916140 4.081969 6.380810 2.822689 5.029222 15 C 1.749960 4.146124 7.839967 3.023780 4.306950 16 C 5.229509 1.352123 3.591934 3.738422 3.484706 17 C 6.259422 3.616214 3.612957 2.746967 3.660022 18 C 2.538005 6.260417 9.980051 4.400986 5.660020 19 C 6.536680 2.333962 2.345280 4.868687 4.524221 20 C 7.405267 4.111173 2.355563 4.136310 4.661236 21 C 5.959367 3.843693 6.111041 4.205488 1.342028 22 C 1.711998 6.008903 10.154258 5.140557 5.872922 23 C 7.497772 3.590287 1.341042 4.994393 5.001201 24 C 3.979136 7.641462 11.141179 5.200957 6.618808 25 C 7.072911 5.395921 6.623946 4.017277 2.090252 26 C 4.702432 8.717191 12.437714 6.551437 7.703853 27 C 4.977164 8.087459 11.095539 4.948538 6.753692 28 C 6.077530 9.996656 13.545172 7.479559 8.732922 29 C 6.294673 9.450587 12.318250 6.117537 7.903786 30 C 6.767082 10.331819 13.496294 7.297491 8.827148 31 C 8.191656 11.723317 14.757310 8.524145 10.067381 32 H 2.767174 2.330598 6.076445 3.305038 4.107709 33 H 3.271135 3.895879 7.443252 2.596912 2.072905 34 H 3.416378 2.313885 6.347247 3.356052 2.059650 35 H 4.384927 4.944289 6.934449 2.537803 5.198536 36 H 4.784366 3.888795 5.444042 3.110442 5.176050 37 H 3.821349 4.585812 7.064993 3.851771 5.940621 38 H 5.208331 4.606877 6.390252 0.977354 2.436900 39 H 6.469732 4.494320 4.497749 2.325150 3.851491 40 H 6.938205 2.570359 2.609892 5.841444 5.229009 41 H 8.360955 5.195102 2.599133 4.755744 5.453938 42 H 5.866888 3.475089 6.139308 4.881648 2.131621 43 H 2.446120 6.819314 11.113509 6.186133 6.699471 44 H 8.006078 6.396803 7.120190 4.610776 3.131544 45 H 4.433167 8.677547 12.667170 7.032998 7.910373 46 H 4.909702 7.483649 10.182683 4.049403 6.146698 47 H 6.775564 10.845062 14.532597 8.508730 9.613644 48 H 7.118543 9.938498 12.445940 6.288338 8.242880 6 7 8 9 10 6 N 0.000000 7 N 5.089109 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613534 10.717277 12.703951 0.000000 10 C 3.235761 2.974538 4.501497 10.398838 0.000000 11 C 2.497218 4.452117 5.944568 10.053844 1.562113 12 C 3.587867 2.428953 3.609079 10.453283 1.547258 13 C 4.676125 3.424839 4.416671 11.841373 1.535096 14 C 3.026079 5.383556 7.029981 10.099530 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317740 4.702917 12.939643 2.577686 17 C 5.504703 3.703664 4.731848 12.236858 2.548755 18 C 1.377609 5.989354 7.754172 6.865816 4.444595 19 C 6.855669 5.240286 5.255602 14.236375 3.867901 20 C 6.839787 4.733213 5.278861 13.589987 3.844841 21 C 6.058014 2.198941 1.324467 12.296027 3.606675 22 C 2.315168 6.471077 7.940669 7.774630 4.816460 23 C 7.399788 5.388324 5.502386 14.509189 4.332998 24 C 2.454815 6.710211 8.605058 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752185 4.127460 26 C 3.746093 7.844252 9.621055 4.833156 6.830094 27 C 2.830748 6.577608 8.655493 4.833741 5.641670 28 C 4.880647 8.714320 10.557653 3.511186 7.934382 29 C 4.216400 7.588755 9.682008 3.511444 6.933101 30 C 5.073935 8.604470 10.590380 2.591977 7.984434 31 C 6.468497 9.740356 11.731566 1.163402 9.303317 32 H 3.329301 4.966697 6.102421 10.940440 2.143387 33 H 2.968556 2.734479 4.159904 9.480728 2.160943 34 H 4.072877 3.303540 3.919838 11.137323 2.194398 35 H 2.799423 5.293261 7.178472 9.319608 2.833946 36 H 4.064481 5.510463 6.986894 11.066662 2.768326 37 H 3.257142 6.387247 7.988575 10.134784 3.502389 38 H 3.792949 1.917717 4.052223 9.744495 1.934181 39 H 5.279602 3.545942 4.959975 11.538155 2.710545 40 H 7.586467 6.078220 5.814304 15.074075 4.730548 41 H 7.581753 5.306501 5.862132 14.000330 4.714282 42 H 6.411565 3.228129 2.153177 12.902101 4.016856 43 H 3.359286 7.332860 8.684281 7.746507 5.836391 44 H 7.099371 2.103221 2.150446 11.912069 4.961052 45 H 4.111187 8.215452 9.827803 5.633539 7.108101 46 H 2.449407 5.889203 8.048981 5.652403 4.881304 47 H 5.847216 9.637158 11.398198 3.494347 8.904598 48 H 4.844645 7.766276 9.923158 3.495020 7.271950 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105458 1.395974 3.815311 4.491010 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456910 5.914940 4.280828 2.221020 19 C 4.438909 4.407588 2.451918 4.834988 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534014 3.634287 6.129013 5.439128 22 C 3.914234 4.585991 6.197327 4.757814 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583223 7.054539 5.333742 3.585139 25 C 5.644438 3.478967 4.239376 6.575079 6.147332 26 C 6.174328 6.689064 8.337980 6.625899 4.732210 27 C 5.223853 5.876651 7.086715 5.359238 4.123781 28 C 7.366350 7.826497 9.445894 7.698005 5.979923 29 C 6.586738 7.141872 8.356908 6.633951 5.509479 30 C 7.548961 8.030053 9.459904 7.706662 6.310243 31 C 8.923372 9.354435 10.760416 9.011868 7.720624 32 H 1.094149 2.815035 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149987 2.577772 34 H 2.768103 1.089820 2.828877 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787210 3.751525 39 H 3.766758 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092843 3.427755 5.608324 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943557 6.408209 5.626150 43 H 4.947982 5.465543 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036968 7.289491 6.982585 45 H 6.362580 6.835640 8.595065 6.947606 4.863985 46 H 4.570929 5.313079 6.256349 4.578562 3.716678 47 H 8.305855 8.711099 10.422611 8.681149 6.876338 48 H 7.049107 7.596016 8.616057 6.950653 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309096 6.827696 4.543819 4.997729 22 C 6.662660 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276029 9.177972 25 C 4.912267 4.342230 7.250697 5.585233 5.076678 26 C 9.127127 9.158301 2.511244 10.494078 10.524977 27 C 8.141447 7.607253 2.482764 9.440197 8.975480 28 C 10.326669 10.156570 3.780619 11.685543 11.535628 29 C 9.462915 8.776611 3.762793 10.744865 10.134660 30 C 10.483256 9.991352 4.273867 11.805502 11.364387 31 C 11.829935 11.210474 5.702423 13.137656 12.573662 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140014 4.492557 3.631941 5.471890 5.749149 34 H 2.893265 4.122094 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348160 3.009693 5.347768 4.130159 3.848996 37 H 4.528224 4.636795 4.296988 5.490216 5.579935 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411879 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803164 7.102589 4.405544 5.371468 43 H 7.581445 8.341011 2.220576 8.923359 9.593656 44 H 5.798573 4.892433 7.953259 6.368207 5.533492 45 H 9.240316 9.540968 2.745891 10.611594 10.883451 46 H 7.391822 6.661250 2.670875 8.643320 8.014903 47 H 11.250925 11.180277 4.655777 12.619516 12.558970 48 H 9.811093 8.868360 4.630102 11.037166 10.191605 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823425 2.538618 9.812044 0.000000 25 C 2.090996 7.662946 5.632886 7.946845 0.000000 26 C 8.830220 3.025627 11.106178 1.403779 9.024777 27 C 8.032893 3.778119 9.783955 1.403216 7.807847 28 C 9.876289 4.409610 12.213748 2.425955 9.857722 29 C 9.167467 4.960032 11.019390 2.426837 8.751995 30 C 10.034476 5.219198 12.180157 2.803776 9.737864 31 C 11.263336 6.624126 13.451901 4.232350 10.817674 32 H 4.950266 4.211287 4.844335 5.688427 6.038174 33 H 3.198225 3.824891 6.132038 4.663791 3.871284 34 H 2.646806 4.614906 5.108097 6.065306 4.137731 35 H 6.410600 4.871281 5.727703 4.901452 6.527720 36 H 6.153625 5.781509 4.316249 6.398547 6.582295 37 H 7.009709 4.634066 5.932964 5.355655 7.593196 38 H 3.677152 5.671169 5.124530 5.635076 3.138960 39 H 4.687802 7.285974 3.372928 7.434842 4.276842 40 H 5.058135 8.515188 2.162733 9.989963 6.336335 41 H 5.779375 9.439990 2.145523 9.850650 5.539570 42 H 1.081145 6.945161 5.175757 8.213061 3.150613 43 H 7.614997 1.080595 9.826186 2.948846 8.471493 44 H 3.136743 8.480607 6.223371 8.508406 1.081491 45 H 8.948784 2.727887 11.342873 2.165832 9.369393 46 H 7.466782 4.044493 8.888308 2.147339 7.141275 47 H 10.706351 5.068262 13.198807 3.408811 10.746574 48 H 9.522138 5.902194 11.179472 3.409985 8.886856 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141259 8.078493 7.520828 8.394509 33 H 5.708984 5.019950 6.821913 6.254612 7.062826 34 H 7.066299 6.557773 8.293661 7.863619 8.651900 35 H 6.255004 4.669757 7.192707 5.859567 7.028234 36 H 7.706570 6.350926 8.763834 7.593383 8.719442 37 H 6.541227 5.516437 7.632900 6.771291 7.738046 38 H 6.935110 5.328787 7.797741 6.404084 7.570804 39 H 8.812845 7.053876 9.703375 8.130901 9.404705 40 H 11.149477 10.261836 12.389678 11.593950 12.599084 41 H 11.223918 9.516653 12.161602 10.598270 11.881846 42 H 9.152567 8.580229 10.278433 9.770514 10.565499 43 H 2.917210 4.325201 4.254245 5.325424 5.300693 44 H 9.583769 8.221620 10.304592 9.045280 10.061259 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382599 3.251912 0.000000 34 H 10.015067 2.606379 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749374 0.000000 36 H 9.998155 2.496839 4.716690 4.527045 1.776031 37 H 9.045690 2.473871 4.854809 4.877634 1.774132 38 H 8.740662 4.034336 2.600976 3.460925 3.492645 39 H 10.555181 4.319271 4.530195 4.581162 3.546192 40 H 13.957920 4.494146 6.149625 4.650795 6.438283 41 H 13.028275 5.806232 6.602098 6.116078 5.556462 42 H 11.840182 4.914936 3.580344 2.546721 6.846335 43 H 6.635010 5.143130 4.667248 5.397760 5.926850 44 H 11.044513 6.969114 4.766332 5.189953 7.122258 45 H 4.580836 6.844879 5.868233 7.052285 6.736085 46 H 4.596569 5.573800 4.582470 6.085480 3.783572 47 H 2.676179 8.956409 7.685771 9.113582 8.221472 48 H 2.676178 8.048917 6.775440 8.409907 6.060276 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931370 6.132857 6.056485 4.951066 0.000000 41 H 4.521574 6.288668 4.768564 2.498569 4.300573 42 H 6.420187 7.187038 4.508455 5.357792 4.701602 43 H 6.815406 5.592375 6.667629 8.347282 9.354829 44 H 7.266327 8.338927 3.662993 4.661168 7.154560 45 H 8.031605 6.781849 7.433619 9.307536 11.178265 46 H 5.501240 4.870103 4.465393 6.052600 9.516714 47 H 9.757924 8.562280 8.810753 10.753817 13.285712 48 H 7.826632 7.162407 6.520304 8.117479 11.943696 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485517 7.610392 0.000000 44 H 5.807185 4.167815 9.291423 0.000000 45 H 11.654924 9.148966 2.249727 10.010127 0.000000 46 H 8.508151 8.074653 4.798812 7.531827 4.298448 47 H 13.207328 11.061429 4.700635 11.198997 2.451513 48 H 10.550419 10.211839 6.348173 9.065333 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113281682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2593 174. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003426 -0.000002242 2 9 0.000000270 -0.000002332 -0.000000733 3 9 -0.000000180 0.000001412 -0.000000212 4 8 -0.000000374 0.000001529 0.000000593 5 7 -0.000000072 -0.000001117 0.000003003 6 7 0.000000143 -0.000000472 -0.000001427 7 7 -0.000000072 0.000000522 0.000003894 8 7 0.000000094 -0.000001068 0.000005260 9 7 -0.000000354 0.000002433 0.000000023 10 6 0.000000020 0.000000024 0.000000131 11 6 0.000000166 -0.000000340 -0.000001704 12 6 0.000000090 -0.000001352 0.000001243 13 6 -0.000000003 0.000000454 -0.000000060 14 6 -0.000000004 0.000001098 -0.000002792 15 6 0.000000056 -0.000000795 -0.000001507 16 6 0.000000109 -0.000000770 -0.000000406 17 6 -0.000000194 0.000001998 0.000000399 18 6 0.000000221 -0.000001228 -0.000001488 19 6 0.000000071 -0.000000487 -0.000000502 20 6 -0.000000326 0.000002337 0.000000266 21 6 0.000000104 -0.000001887 0.000003797 22 6 0.000000389 -0.000002593 -0.000001782 23 6 -0.000000085 0.000001089 -0.000000131 24 6 0.000000108 -0.000000445 -0.000001197 25 6 -0.000000426 0.000000199 0.000004970 26 6 0.000000203 -0.000001366 -0.000001297 27 6 -0.000000110 0.000001212 -0.000000671 28 6 0.000000099 -0.000000600 -0.000001076 29 6 -0.000000234 0.000001975 -0.000000423 30 6 -0.000000119 0.000001048 -0.000000497 31 6 -0.000000095 0.000001815 -0.000000360 32 1 0.000000260 -0.000001382 -0.000002126 33 1 0.000000120 -0.000001482 0.000001416 34 1 0.000000267 -0.000002501 0.000000904 35 1 -0.000000152 0.000002076 -0.000002452 36 1 -0.000000085 0.000001562 -0.000002921 37 1 0.000000081 0.000000705 -0.000004119 38 1 -0.000000238 0.000001505 0.000001802 39 1 -0.000000373 0.000002965 0.000000632 40 1 0.000000203 -0.000001456 -0.000000831 41 1 -0.000000435 0.000003569 0.000000543 42 1 0.000000225 -0.000003055 0.000003466 43 1 0.000000537 -0.000003784 -0.000002008 44 1 -0.000000375 0.000001195 0.000006096 45 1 0.000000343 -0.000002650 -0.000001601 46 1 -0.000000226 0.000001926 -0.000000667 47 1 0.000000208 -0.000001326 -0.000001087 48 1 -0.000000387 0.000003266 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 33 DE= 1.00D-11 DEPred=-1.21D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00209 0.00287 0.00349 0.00467 Eigenvalues --- 0.00539 0.00985 0.01226 0.01338 0.01497 Eigenvalues --- 0.01772 0.01796 0.01881 0.02054 0.02062 Eigenvalues --- 0.02126 0.02131 0.02155 0.02161 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02278 0.02455 Eigenvalues --- 0.02505 0.02560 0.02933 0.02998 0.03814 Eigenvalues --- 0.04741 0.04900 0.05181 0.05436 0.05578 Eigenvalues --- 0.05598 0.05673 0.05867 0.05962 0.06351 Eigenvalues --- 0.06934 0.07898 0.08889 0.09327 0.12357 Eigenvalues --- 0.14119 0.15369 0.15403 0.15910 0.15992 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16016 Eigenvalues --- 0.16058 0.16095 0.16263 0.16355 0.17255 Eigenvalues --- 0.17831 0.18703 0.19723 0.21598 0.22016 Eigenvalues --- 0.22528 0.22734 0.23162 0.23652 0.23940 Eigenvalues --- 0.24085 0.24527 0.24629 0.24938 0.25000 Eigenvalues --- 0.25055 0.25537 0.25852 0.26144 0.26585 Eigenvalues --- 0.27746 0.28277 0.29277 0.30763 0.31158 Eigenvalues --- 0.32128 0.32560 0.33688 0.34421 0.34442 Eigenvalues --- 0.34497 0.34532 0.34719 0.34869 0.35134 Eigenvalues --- 0.35400 0.35413 0.35427 0.35482 0.35501 Eigenvalues --- 0.35575 0.35642 0.35838 0.35957 0.36146 Eigenvalues --- 0.36830 0.40955 0.41561 0.41844 0.42432 Eigenvalues --- 0.42666 0.43164 0.44351 0.45576 0.45669 Eigenvalues --- 0.46483 0.46892 0.47066 0.47503 0.47557 Eigenvalues --- 0.47781 0.48412 0.49309 0.50459 0.51724 Eigenvalues --- 0.52922 0.53874 0.55243 0.56458 0.60707 Eigenvalues --- 0.64184 0.65271 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.03082648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.77638204D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13823 D30 -0.92412 0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98851 0.00000 0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 0.00000 -0.00000 -0.00000 -0.89231 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09924 0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06215 0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 D64 -1.24512 -0.00000 0.00000 -0.00001 -0.00001 -1.24513 D65 -2.17215 0.00000 0.00000 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0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11771 0.00000 0.00000 0.00001 0.00001 -3.11770 D90 0.02424 0.00000 0.00000 0.00001 0.00001 0.02425 D91 0.02301 0.00000 0.00000 0.00001 0.00001 0.02302 D92 -3.11822 0.00000 0.00000 0.00001 0.00001 -3.11822 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.624285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714652 2.562754 2 9 0 -3.569177 -1.142524 1.732019 3 9 0 -7.010377 -1.112136 -1.438046 4 8 0 -0.873538 0.290075 -1.258573 5 7 0 -2.130566 2.040721 0.730564 6 7 0 1.550238 -1.017779 0.229936 7 7 0 -1.823214 2.743071 -0.382373 8 7 0 -3.484602 3.761597 0.750860 9 7 0 8.660770 0.930082 -1.670614 10 6 0 -1.561272 -0.209888 -0.138840 11 6 0 -0.886739 -1.562342 0.256220 12 6 0 -1.438035 0.801600 1.025511 13 6 0 -3.038200 -0.457640 -0.476215 14 6 0 -0.805331 -2.513824 -0.940651 15 6 0 0.478392 -1.383421 0.866266 16 6 0 -3.968977 -0.907376 0.461940 17 6 0 -3.519361 -0.242642 -1.770085 18 6 0 2.652133 -0.968636 1.055296 19 6 0 -5.304182 -1.134737 0.170906 20 6 0 -4.851015 -0.456743 -2.113542 21 6 0 -3.121990 2.659721 1.390075 22 6 0 2.404190 -1.316156 2.361072 23 6 0 -5.722440 -0.899765 -1.130618 24 6 0 3.948820 -0.565554 0.491501 25 6 0 -2.665518 3.762676 -0.326721 26 6 0 5.113880 -0.523034 1.273436 27 6 0 4.033641 -0.211691 -0.863711 28 6 0 6.325798 -0.139658 0.723543 29 6 0 5.240614 0.173316 -1.425495 30 6 0 6.396689 0.211778 -0.633154 31 6 0 7.644529 0.607659 -1.204994 32 1 0 -1.527086 -2.012024 1.021009 33 1 0 -0.380026 1.026589 1.182317 34 1 0 -1.859196 0.401367 1.947543 35 1 0 -0.152170 -2.100677 -1.710654 36 1 0 -1.796853 -2.678072 -1.370185 37 1 0 -0.403975 -3.479838 -0.623431 38 1 0 -1.072153 1.245351 -1.315316 39 1 0 -2.815608 0.095442 -2.522213 40 1 0 -5.989093 -1.482421 0.935011 41 1 0 -5.210900 -0.286350 -3.121928 42 1 0 -3.535395 2.283088 2.315342 43 1 0 3.087302 -1.361144 3.197146 44 1 0 -2.679806 4.528959 -1.089759 45 1 0 5.081102 -0.792598 2.323772 46 1 0 3.135096 -0.242981 -1.469332 47 1 0 7.219518 -0.110995 1.337610 48 1 0 5.294201 0.445023 -2.474419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611089 4.273459 6.297555 0.000000 5 N 5.076013 3.633945 6.201284 2.932839 0.000000 6 N 2.562360 5.336687 8.722110 3.130628 4.811795 7 N 5.930775 4.755721 6.548566 2.772508 1.351440 8 N 7.156578 5.002022 6.401224 4.786119 2.189804 9 N 9.352697 12.862550 15.805365 9.564644 11.110900 10 C 3.861570 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672682 2.969939 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420108 2.919233 14 C 3.916142 4.081969 6.380809 2.822689 5.029223 15 C 1.749960 4.146127 7.839969 3.023780 4.306951 16 C 5.229511 1.352123 3.591934 3.738421 3.484707 17 C 6.259422 3.616214 3.612957 2.746965 3.660019 18 C 2.538005 6.260422 9.980052 4.400989 5.660026 19 C 6.536683 2.333962 2.345280 4.868686 4.524222 20 C 7.405268 4.111173 2.355563 4.136307 4.661234 21 C 5.959367 3.843692 6.111033 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140556 5.872920 23 C 7.497774 3.590287 1.341042 4.994391 5.001201 24 C 3.979136 7.641469 11.141180 5.200961 6.618818 25 C 7.072908 5.395924 6.623944 4.017274 2.090252 26 C 4.702432 8.717198 12.437716 6.551442 7.703866 27 C 4.977164 8.087466 11.095539 4.948545 6.753704 28 C 6.077529 9.996664 13.545174 7.479565 8.732937 29 C 6.294673 9.450595 12.318251 6.117544 7.903802 30 C 6.767082 10.331828 13.496296 7.297498 8.827165 31 C 8.191656 11.723326 14.757312 8.524153 10.067399 32 H 2.767174 2.330601 6.076449 3.305038 4.107710 33 H 3.271132 3.895883 7.443252 2.596912 2.072905 34 H 3.416377 2.313889 6.347248 3.356052 2.059650 35 H 4.384929 4.944288 6.934445 2.537803 5.198535 36 H 4.784367 3.888793 5.444041 3.110444 5.176052 37 H 3.821351 4.585814 7.064995 3.851771 5.940622 38 H 5.208327 4.606878 6.390251 0.977354 2.436899 39 H 6.469730 4.494320 4.497749 2.325146 3.851486 40 H 6.938209 2.570359 2.609892 5.841443 5.229011 41 H 8.360956 5.195102 2.599133 4.755741 5.453935 42 H 5.866890 3.475086 6.139297 4.881644 2.131621 43 H 2.446120 6.819318 11.113511 6.186131 6.699467 44 H 8.006074 6.396806 7.120189 4.610775 3.131545 45 H 4.433166 8.677554 12.667172 7.033002 7.910383 46 H 4.909702 7.483655 10.182683 4.049409 6.146709 47 H 6.775564 10.845070 14.532600 8.508736 9.613660 48 H 7.118543 9.938505 12.445941 6.288346 8.242896 6 7 8 9 10 6 N 0.000000 7 N 5.089116 0.000000 8 N 6.961567 2.254289 0.000000 9 N 7.613535 10.717295 12.703978 0.000000 10 C 3.235766 2.974541 4.501495 10.398846 0.000000 11 C 2.497218 4.452119 5.944567 10.053844 1.562113 12 C 3.587876 2.428953 3.609079 10.453298 1.547258 13 C 4.676128 3.424842 4.416667 11.841378 1.535096 14 C 3.026075 5.383559 7.029979 10.099524 2.553912 15 C 1.299024 4.887170 6.495372 8.873520 2.558837 16 C 5.525192 4.317745 4.702914 12.939650 2.577686 17 C 5.504704 3.703666 4.731839 12.236861 2.548754 18 C 1.377609 5.989357 7.754180 6.865816 4.444597 19 C 6.855672 5.240291 5.255597 14.236381 3.867901 20 C 6.839788 4.733216 5.278851 13.589989 3.844840 21 C 6.058024 2.198941 1.324467 12.296052 3.606672 22 C 2.315168 6.471072 7.940669 7.774629 4.816459 23 C 7.399789 5.388329 5.502379 14.509192 4.332998 24 C 2.454815 6.710219 8.605072 5.395752 5.557422 25 C 6.398064 1.323694 1.353544 11.752209 4.127460 26 C 3.746092 7.844261 9.621073 4.833156 6.830098 27 C 2.830748 6.577618 8.655509 4.833741 5.641675 28 C 4.880647 8.714332 10.557674 3.511186 7.934388 29 C 4.216400 7.588769 9.682028 3.511445 6.933107 30 C 5.073936 8.604484 10.590402 2.591977 7.984441 31 C 6.468497 9.740372 11.731592 1.163402 9.303324 32 H 3.329301 4.966699 6.102421 10.940440 2.143388 33 H 2.968567 2.734476 4.159906 9.480745 2.160943 34 H 4.072885 3.303541 3.919839 11.137337 2.194399 35 H 2.799420 5.293261 7.178468 9.319603 2.833945 36 H 4.064478 5.510468 6.986892 11.066657 2.768328 37 H 3.257133 6.387249 7.988574 10.134771 3.502390 38 H 3.792954 1.917718 4.052220 9.744507 1.934181 39 H 5.279602 3.545941 4.959965 11.538158 2.710544 40 H 7.586470 6.078226 5.814302 15.074081 4.730549 41 H 7.581753 5.306502 5.862121 14.000330 4.714281 42 H 6.411576 3.228129 2.153177 12.902128 4.016852 43 H 3.359286 7.332852 8.684280 7.746506 5.836389 44 H 7.099379 2.103222 2.150446 11.912094 4.961053 45 H 4.111186 8.215459 9.827819 5.633539 7.108104 46 H 2.449408 5.889213 8.048994 5.652403 4.881309 47 H 5.847216 9.637170 11.398221 3.494347 8.904603 48 H 4.844645 7.766291 9.923178 3.495020 7.271956 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526977 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876306 2.488112 0.000000 16 C 3.157767 3.105460 1.395974 3.815310 4.491012 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456915 5.914942 4.280825 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829539 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634282 6.129010 5.439130 22 C 3.914234 4.585990 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798010 5.178729 6.532364 24 C 4.942830 5.583232 7.054542 5.333738 3.585139 25 C 5.644438 3.478967 4.239375 6.575078 6.147333 26 C 6.174327 6.689074 8.337983 6.625895 4.732209 27 C 5.223853 5.876662 7.086719 5.359234 4.123781 28 C 7.366349 7.826509 9.445898 7.698000 5.979922 29 C 6.586738 7.141884 8.356913 6.633946 5.509479 30 C 7.548961 8.030066 9.459909 7.706656 6.310243 31 C 8.923372 9.354449 10.760421 9.011862 7.720624 32 H 1.094149 2.815036 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828877 4.236819 3.133520 35 H 2.167484 4.190853 3.542961 1.090969 2.748196 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164172 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733058 3.787210 3.751524 39 H 3.766758 3.870751 2.131092 3.653877 4.951693 40 H 5.147928 5.092845 3.427755 5.608323 6.468608 41 H 5.633685 5.711339 3.427793 5.397097 7.034010 42 H 5.103204 2.873568 3.943550 6.408206 5.626153 43 H 4.947982 5.465540 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036968 7.289491 6.982585 45 H 6.362578 6.835649 8.595067 6.947601 4.863983 46 H 4.570929 5.313089 6.256352 4.578558 3.716678 47 H 8.305854 8.711111 10.422615 8.681144 6.876337 48 H 7.049108 7.596029 8.616062 6.950648 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826214 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781931 4.309087 6.827705 4.543815 4.997721 22 C 6.662662 7.301189 1.373789 8.015531 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925227 7.809787 1.470284 9.276033 9.177973 25 C 4.912267 4.342225 7.250703 5.585233 5.076674 26 C 9.127132 9.158302 2.511243 10.494082 10.524978 27 C 8.141451 7.607255 2.482764 9.440200 8.975481 28 C 10.326675 10.156572 3.780618 11.685547 11.535629 29 C 9.462920 8.776613 3.762793 10.744869 10.134661 30 C 10.483261 9.991355 4.273867 11.805507 11.364388 31 C 11.829941 11.210477 5.702423 13.137662 12.573664 32 H 2.737816 3.858767 4.307634 3.969730 4.826263 33 H 4.140016 4.492555 3.631948 5.471891 5.749148 34 H 2.893268 4.122093 4.798448 4.169410 5.116614 35 H 4.551060 3.846271 4.098306 5.569248 4.994395 36 H 3.348159 3.009697 5.347767 4.130157 3.848999 37 H 4.528226 4.636797 4.296982 5.490218 5.579938 38 H 4.022991 2.899960 4.938810 5.077769 4.220674 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715124 4.803153 7.102600 4.405535 5.371456 43 H 7.581446 8.341009 2.220576 8.923362 9.593656 44 H 5.798575 4.892430 7.953263 6.368208 5.533489 45 H 9.240320 9.540969 2.745890 10.611598 10.883451 46 H 7.391825 6.661251 2.670875 8.643322 8.014903 47 H 11.250931 11.180279 4.655776 12.619521 12.558972 48 H 9.811098 8.868363 4.630101 11.037169 10.191606 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078009 8.854795 0.000000 24 C 7.823439 2.538618 9.812045 0.000000 25 C 2.090996 7.662943 5.632884 7.946856 0.000000 26 C 8.830238 3.025626 11.106180 1.403779 9.024790 27 C 8.032909 3.778119 9.783957 1.403215 7.807860 28 C 9.876310 4.409609 12.213751 2.425955 9.857739 29 C 9.167486 4.960032 11.019392 2.426836 8.752012 30 C 10.034498 5.219198 12.180160 2.803776 9.737883 31 C 11.263360 6.624126 13.451904 4.232350 10.817696 32 H 4.950266 4.211287 4.844338 5.688427 6.038175 33 H 3.198227 3.824889 6.132038 4.663803 3.871284 34 H 2.646806 4.614906 5.108098 6.065315 4.137732 35 H 6.410596 4.871284 5.727699 4.901449 6.527717 36 H 6.153622 5.781510 4.316248 6.398544 6.582296 37 H 7.009708 4.634067 5.932966 5.355646 7.593195 38 H 3.677148 5.671165 5.124530 5.635081 3.138958 39 H 4.687793 7.285971 3.372928 7.434842 4.276835 40 H 5.058132 8.515192 2.162733 9.989967 6.336336 41 H 5.779365 9.439989 2.145523 9.850649 5.539563 42 H 1.081145 6.945166 5.175747 8.213077 3.150613 43 H 7.614997 1.080595 9.826187 2.948846 8.471488 44 H 3.136743 8.480603 6.223370 8.508416 1.081491 45 H 8.948800 2.727886 11.342875 2.165832 9.369405 46 H 7.466795 4.044493 8.888309 2.147339 7.141286 47 H 10.706373 5.068261 13.198810 3.408811 10.746593 48 H 9.522157 5.902193 11.179474 3.409985 8.886875 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078491 7.520828 8.394508 33 H 5.708996 5.019963 6.821927 6.254626 7.062841 34 H 7.066310 6.557783 8.293673 7.863631 8.651912 35 H 6.255001 4.669754 7.192703 5.859563 7.028230 36 H 7.706566 6.350923 8.763829 7.593380 8.719437 37 H 6.541217 5.516426 7.632888 6.771279 7.738033 38 H 6.935116 5.328795 7.797748 6.404094 7.570814 39 H 8.812845 7.053877 9.703376 8.130902 9.404706 40 H 11.149482 10.261840 12.389684 11.593954 12.599089 41 H 11.223918 9.516652 12.161602 10.598270 11.881846 42 H 9.152587 8.580245 10.278456 9.770534 10.565522 43 H 2.917209 4.325201 4.254245 5.325423 5.300692 44 H 9.583782 8.221632 10.304609 9.045297 10.061278 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382615 3.251912 0.000000 34 H 10.015080 2.606380 1.778881 0.000000 35 H 8.269177 3.059450 4.266261 4.749375 0.000000 36 H 9.998150 2.496839 4.716691 4.527046 1.776031 37 H 9.045676 2.473872 4.854810 4.877636 1.774132 38 H 8.740673 4.034336 2.600975 3.460924 3.492644 39 H 10.555183 4.319273 4.530192 4.581160 3.546190 40 H 13.957926 4.494149 6.149627 4.650798 6.438280 41 H 13.028275 5.806235 6.602096 6.116078 5.556458 42 H 11.840208 4.914935 3.580348 2.546722 6.846331 43 H 6.635009 5.143131 4.667244 5.397759 5.926853 44 H 11.044536 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844877 5.868243 7.052293 6.736082 46 H 4.596569 5.573801 4.582481 6.085489 3.783568 47 H 2.676179 8.956407 7.685785 9.113594 8.221468 48 H 2.676178 8.048916 6.775455 8.409919 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412162 0.000000 40 H 4.931367 6.132859 6.056485 4.951066 0.000000 41 H 4.521576 6.288671 4.768562 2.498569 4.300573 42 H 6.420182 7.187037 4.508452 5.357782 4.701595 43 H 6.815408 5.592378 6.667623 8.347278 9.354833 44 H 7.266329 8.338927 3.662992 4.661163 7.154562 45 H 8.031600 6.781838 7.433623 9.307535 11.178270 46 H 5.501238 4.870094 4.465400 6.052600 9.516717 47 H 9.757919 8.562268 8.810761 10.753818 13.285718 48 H 7.826628 7.162395 6.520315 8.117481 11.943700 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485516 7.610396 0.000000 44 H 5.807181 4.167815 9.291416 0.000000 45 H 11.654924 9.148986 2.249726 10.010138 0.000000 46 H 8.508150 8.074666 4.798812 7.531838 4.298448 47 H 13.207329 11.061454 4.700634 11.199014 2.451514 48 H 10.550419 10.211859 6.348172 9.065352 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109573317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2718 1972. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1477 486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000418 -0.000002847 -0.000002122 2 9 0.000000378 -0.000002308 -0.000000771 3 9 -0.000000162 0.000001406 -0.000000205 4 8 -0.000000051 0.000001455 0.000000595 5 7 -0.000000072 -0.000001082 0.000003163 6 7 -0.000000042 -0.000000005 -0.000001391 7 7 -0.000000157 0.000000207 0.000003427 8 7 -0.000000067 -0.000001290 0.000005263 9 7 -0.000000228 0.000002446 -0.000000068 10 6 -0.000000085 0.000000067 0.000000052 11 6 0.000000129 -0.000000377 -0.000001627 12 6 0.000000178 -0.000001417 0.000001339 13 6 -0.000000100 0.000000395 0.000000086 14 6 -0.000000031 0.000001125 -0.000002870 15 6 0.000000212 -0.000001389 -0.000001643 16 6 0.000000053 -0.000000770 -0.000000521 17 6 -0.000000225 0.000001956 0.000000377 18 6 0.000000220 -0.000001175 -0.000001450 19 6 0.000000176 -0.000000481 -0.000000414 20 6 -0.000000323 0.000002346 0.000000253 21 6 0.000000030 -0.000001712 0.000003816 22 6 0.000000427 -0.000003035 -0.000001851 23 6 -0.000000174 0.000001112 -0.000000167 24 6 0.000000112 -0.000000426 -0.000001185 25 6 -0.000000242 0.000000465 0.000005370 26 6 0.000000236 -0.000001349 -0.000001234 27 6 -0.000000095 0.000001254 -0.000000828 28 6 0.000000167 -0.000000615 -0.000000973 29 6 -0.000000204 0.000001976 -0.000000461 30 6 -0.000000095 0.000001064 -0.000000641 31 6 -0.000000360 0.000001799 -0.000000164 32 1 0.000000219 -0.000001318 -0.000002153 33 1 0.000000126 -0.000001486 0.000001450 34 1 0.000000272 -0.000002493 0.000000868 35 1 -0.000000167 0.000002052 -0.000002441 36 1 -0.000000072 0.000001581 -0.000002909 37 1 0.000000056 0.000000743 -0.000004091 38 1 -0.000000243 0.000001585 0.000001800 39 1 -0.000000404 0.000002916 0.000000645 40 1 0.000000186 -0.000001450 -0.000000832 41 1 -0.000000457 0.000003569 0.000000514 42 1 0.000000280 -0.000003031 0.000003378 43 1 0.000000534 -0.000003841 -0.000002001 44 1 -0.000000352 0.000001147 0.000006062 45 1 0.000000413 -0.000002630 -0.000001616 46 1 -0.000000201 0.000001931 -0.000000626 47 1 0.000000184 -0.000001335 -0.000001087 48 1 -0.000000399 0.000003267 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000046 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 34 DE= -2.00D-11 DEPred=-4.62D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00224 0.00303 0.00363 0.00459 Eigenvalues --- 0.00541 0.00983 0.01206 0.01343 0.01497 Eigenvalues --- 0.01777 0.01795 0.01884 0.02054 0.02062 Eigenvalues --- 0.02126 0.02131 0.02154 0.02161 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02278 0.02457 Eigenvalues --- 0.02505 0.02568 0.02946 0.03123 0.03813 Eigenvalues --- 0.04745 0.04901 0.05193 0.05469 0.05580 Eigenvalues --- 0.05599 0.05672 0.05869 0.05985 0.06387 Eigenvalues --- 0.06938 0.07900 0.08903 0.09328 0.12355 Eigenvalues --- 0.14130 0.15318 0.15371 0.15900 0.15994 Eigenvalues --- 0.16001 0.16003 0.16008 0.16008 0.16016 Eigenvalues --- 0.16055 0.16093 0.16275 0.16352 0.17280 Eigenvalues --- 0.17820 0.18652 0.19665 0.21512 0.22004 Eigenvalues --- 0.22516 0.22725 0.23164 0.23657 0.23926 Eigenvalues --- 0.24087 0.24547 0.24631 0.24938 0.25001 Eigenvalues --- 0.25060 0.25539 0.25844 0.26092 0.26551 Eigenvalues --- 0.27768 0.28312 0.29264 0.30841 0.31130 Eigenvalues --- 0.32134 0.32525 0.33715 0.34418 0.34441 Eigenvalues --- 0.34499 0.34531 0.34729 0.34875 0.35142 Eigenvalues --- 0.35401 0.35414 0.35427 0.35484 0.35503 Eigenvalues --- 0.35573 0.35643 0.35835 0.35959 0.36140 Eigenvalues --- 0.36919 0.40960 0.41533 0.41864 0.42462 Eigenvalues --- 0.42675 0.43177 0.44351 0.45626 0.45686 Eigenvalues --- 0.46502 0.46891 0.47092 0.47512 0.47560 Eigenvalues --- 0.47808 0.48421 0.49357 0.50514 0.51633 Eigenvalues --- 0.52910 0.53821 0.55252 0.56486 0.60720 Eigenvalues --- 0.64163 0.65278 1.25790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.80081951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.62246907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00001 -0.00001 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00001 0.00001 3.11390 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00001 0.00001 -0.98137 D11 1.10575 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0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00001 0.00001 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000054 0.000004 NO Predicted change in Energy=-1.058718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751472 -1.714699 2.562750 2 9 0 -3.569169 -1.142492 1.732035 3 9 0 -7.010391 -1.112119 -1.438006 4 8 0 -0.873536 0.290036 -1.258596 5 7 0 -2.130532 2.040720 0.730528 6 7 0 1.550229 -1.017790 0.229942 7 7 0 -1.823185 2.743050 -0.382424 8 7 0 -3.484539 3.761619 0.750819 9 7 0 8.660735 0.930181 -1.670584 10 6 0 -1.561268 -0.209906 -0.138852 11 6 0 -0.886747 -1.562361 0.256221 12 6 0 -1.438012 0.801595 1.025485 13 6 0 -3.038201 -0.457648 -0.476214 14 6 0 -0.805345 -2.513855 -0.940640 15 6 0 0.478385 -1.383446 0.866268 16 6 0 -3.968976 -0.907360 0.461955 17 6 0 -3.519369 -0.242666 -1.770084 18 6 0 2.652126 -0.968658 1.055300 19 6 0 -5.304185 -1.134712 0.170934 20 6 0 -4.851028 -0.456758 -2.113528 21 6 0 -3.121936 2.659747 1.390045 22 6 0 2.404187 -1.316202 2.361071 23 6 0 -5.722450 -0.899756 -1.130590 24 6 0 3.948808 -0.565557 0.491510 25 6 0 -2.665469 3.762670 -0.326773 26 6 0 5.113882 -0.523099 1.273428 27 6 0 4.033611 -0.211607 -0.863681 28 6 0 6.325794 -0.139698 0.723541 29 6 0 5.240577 0.173426 -1.425460 30 6 0 6.396666 0.211827 -0.633135 31 6 0 7.644499 0.607736 -1.204969 32 1 0 -1.527098 -2.012030 1.021014 33 1 0 -0.380001 1.026574 1.182283 34 1 0 -1.859173 0.401378 1.947525 35 1 0 -0.152178 -2.100722 -1.710644 36 1 0 -1.796869 -2.678095 -1.370176 37 1 0 -0.404002 -3.479871 -0.623410 38 1 0 -1.072142 1.245313 -1.315350 39 1 0 -2.815618 0.095398 -2.522222 40 1 0 -5.989095 -1.482376 0.935050 41 1 0 -5.210918 -0.286379 -3.121914 42 1 0 -3.535335 2.283134 2.315322 43 1 0 3.087299 -1.361199 3.197143 44 1 0 -2.679756 4.528942 -1.089822 45 1 0 5.081120 -0.792735 2.323746 46 1 0 3.135055 -0.242851 -1.469289 47 1 0 7.219525 -0.111084 1.337595 48 1 0 5.294150 0.445201 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753038 4.678899 0.000000 4 O 4.611106 4.273458 6.297557 0.000000 5 N 5.076038 3.633942 6.201287 2.932840 0.000000 6 N 2.562360 5.336672 8.722108 3.130621 4.811764 7 N 5.930803 4.755716 6.548564 2.772505 1.351440 8 N 7.156601 5.002025 6.401243 4.786123 2.189804 9 N 9.352697 12.862516 15.805356 9.564614 11.110809 10 C 3.861583 2.898551 5.674040 1.405967 2.478952 11 C 2.833204 3.090259 6.369627 2.392952 3.841114 12 C 3.672705 2.969935 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420109 2.919235 14 C 3.916130 4.081978 6.380817 2.822684 5.029222 15 C 1.749959 4.146119 7.839966 3.023785 4.306947 16 C 5.229509 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746967 3.660025 18 C 2.538004 6.260407 9.980050 4.400990 5.660005 19 C 6.536678 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136309 4.661239 21 C 5.959388 3.843696 6.111050 4.205489 1.342028 22 C 1.711999 6.008896 10.154256 5.140569 5.872927 23 C 7.497771 3.590287 1.341042 4.994393 5.001204 24 C 3.979136 7.641448 11.141177 5.200953 6.618776 25 C 7.072934 5.395922 6.623953 4.017276 2.090252 26 C 4.702433 8.717186 12.437718 6.551451 7.703859 27 C 4.977163 8.087431 11.095529 4.948504 6.753602 28 C 6.077531 9.996646 13.545173 7.479565 8.732910 29 C 6.294672 9.450558 12.318239 6.117501 7.903691 30 C 6.767082 10.331799 13.496290 7.297476 8.827091 31 C 8.191656 11.723294 14.757304 8.524126 10.067315 32 H 2.767172 2.330600 6.076440 3.305038 4.107712 33 H 3.271161 3.895878 7.443252 2.596912 2.072905 34 H 3.416395 2.313883 6.347247 3.356052 2.059650 35 H 4.384917 4.944297 6.934462 2.537800 5.198534 36 H 4.784358 3.888809 5.444052 3.110433 5.176051 37 H 3.821331 4.585819 7.064998 3.851768 5.940621 38 H 5.208349 4.606877 6.390253 0.977354 2.436900 39 H 6.469739 4.494320 4.497749 2.325149 3.851494 40 H 6.938200 2.570359 2.609892 5.841444 5.229010 41 H 8.360957 5.195103 2.599133 4.755743 5.453942 42 H 5.866907 3.475095 6.139319 4.881650 2.131621 43 H 2.446121 6.819307 11.113506 6.186146 6.699478 44 H 8.006102 6.396804 7.120197 4.610775 3.131544 45 H 4.433169 8.677554 12.667179 7.033029 7.910419 46 H 4.909699 7.483612 10.182666 4.049341 6.146568 47 H 6.775566 10.845058 14.532603 8.508744 9.613654 48 H 7.118542 9.938461 12.445924 6.288285 8.242750 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.961533 2.254290 0.000000 9 N 7.613533 10.717202 12.703854 0.000000 10 C 3.235753 2.974538 4.501499 10.398815 0.000000 11 C 2.497218 4.452116 5.944570 10.053842 1.562113 12 C 3.587846 2.428953 3.609079 10.453230 1.547258 13 C 4.676121 3.424839 4.416677 11.841355 1.535096 14 C 3.026087 5.383553 7.029985 10.099548 2.553911 15 C 1.299024 4.887169 6.495367 8.873519 2.558837 16 C 5.525183 4.317741 4.702923 12.939624 2.577686 17 C 5.504702 3.703666 4.731856 12.236846 2.548755 18 C 1.377609 5.989343 7.754153 6.865815 4.444591 19 C 6.855665 5.240287 5.255610 14.236361 3.867901 20 C 6.839788 4.733215 5.278872 13.589979 3.844841 21 C 6.057990 2.198941 1.324467 12.295942 3.606677 22 C 2.315168 6.471086 7.940672 7.774630 4.816465 23 C 7.399787 5.388326 5.502396 14.509179 4.332998 24 C 2.454815 6.710182 8.605019 5.395752 5.557408 25 C 6.398034 1.323694 1.353544 11.752094 4.127461 26 C 3.746092 7.844263 9.621059 4.833156 6.830099 27 C 2.830747 6.577512 8.655387 4.833741 5.641636 28 C 4.880646 8.714312 10.557635 3.511186 7.934381 29 C 4.216399 7.588651 9.681889 3.511444 6.933066 30 C 5.073934 8.604411 10.590305 2.591976 7.984415 31 C 6.468495 9.740286 11.731478 1.163402 9.303295 32 H 3.329302 4.966698 6.102426 10.940441 2.143387 33 H 2.968528 2.734479 4.159903 9.480667 2.160943 34 H 4.072855 3.303541 3.919839 11.137271 2.194398 35 H 2.799430 5.293256 7.178473 9.319625 2.833947 36 H 4.064487 5.510459 6.986900 11.066678 2.768325 37 H 3.257157 6.387244 7.988578 10.134821 3.502389 38 H 3.792940 1.917715 4.052223 9.744454 1.934181 39 H 5.279603 3.545944 4.959983 11.538146 2.710545 40 H 7.586463 6.078221 5.814312 15.074059 4.730549 41 H 7.581755 5.306504 5.862144 14.000326 4.714282 42 H 6.411541 3.228129 2.153177 12.902017 4.016859 43 H 3.359286 7.332872 8.684286 7.746508 5.836396 44 H 7.099351 2.103221 2.150447 11.911973 4.961053 45 H 4.111187 8.215507 9.827856 5.633539 7.108122 46 H 2.449406 5.889059 8.048831 5.652403 4.881250 47 H 5.847215 9.637174 11.398206 3.494347 8.904605 48 H 4.844644 7.766131 9.922995 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906165 3.070720 0.000000 15 C 1.505905 2.910728 3.876305 2.488112 0.000000 16 C 3.157767 3.105458 1.395974 3.815319 4.491007 17 C 3.574662 3.638370 1.397083 3.634859 4.922781 18 C 3.676224 4.456895 5.914937 4.280831 2.221020 19 C 4.438910 4.407588 2.451918 4.834996 5.829535 20 C 4.749063 4.804741 2.442773 4.687735 6.175806 21 C 4.909972 2.534015 3.634293 6.129016 5.439124 22 C 3.914234 4.585995 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798010 5.178737 6.532362 24 C 4.942830 5.583196 7.054533 5.333750 3.585139 25 C 5.644439 3.478967 4.239380 6.575078 6.147331 26 C 6.174327 6.689066 8.337984 6.625893 4.732210 27 C 5.223852 5.876580 7.086691 5.359269 4.123780 28 C 7.366349 7.826487 9.445893 7.698004 5.979922 29 C 6.586737 7.141799 8.356883 6.633981 5.509477 30 C 7.548960 8.030008 9.459891 7.706677 6.310242 31 C 8.923371 9.354385 10.760400 9.011885 7.720623 32 H 1.094149 2.815039 2.634621 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577768 34 H 2.768102 1.089820 2.828876 4.236819 3.133511 35 H 2.167484 4.190850 3.542971 1.090969 2.748194 36 H 2.172177 4.239837 2.696379 1.092975 3.443047 37 H 2.164171 4.703082 4.011795 1.093114 2.718960 38 H 3.222924 2.410448 2.733060 3.787206 3.751529 39 H 3.766756 3.870754 2.131092 3.653874 4.951696 40 H 5.147928 5.092843 3.427755 5.608334 6.468602 41 H 5.633684 5.711342 3.427793 5.397099 7.034012 42 H 5.103209 2.873568 3.943564 6.408216 5.626146 43 H 4.947982 5.465549 7.199424 5.796771 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362579 6.835675 8.595082 6.947585 4.863985 46 H 4.570928 5.312976 6.256311 4.578612 3.716676 47 H 8.305854 8.711105 10.422617 8.681141 6.876338 48 H 7.049106 7.595920 8.616022 6.950696 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647917 6.826215 0.000000 19 C 1.385340 2.783678 8.007032 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781941 4.309103 6.827677 4.543826 4.997738 22 C 6.662657 7.301194 1.373790 8.015524 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809785 1.470284 9.276022 9.177972 25 C 4.912270 4.342236 7.250683 5.585238 5.076686 26 C 9.127127 9.158310 2.511244 10.494078 10.524985 27 C 8.141424 7.607236 2.482764 9.440179 8.975468 28 C 10.326665 10.156575 3.780619 11.685540 11.535633 29 C 9.462891 8.776592 3.762793 10.744846 10.134647 30 C 10.483240 9.991345 4.273867 11.805491 11.364382 31 C 11.829918 11.210464 5.702423 13.137643 12.573656 32 H 2.737811 3.858759 4.307634 3.969724 4.826255 33 H 4.140014 4.492558 3.631923 5.471890 5.749150 34 H 2.893264 4.122094 4.798425 4.169407 5.116614 35 H 4.551071 3.846282 4.098309 5.569263 4.994410 36 H 3.348172 3.009693 5.347771 4.130172 3.849000 37 H 4.528230 4.636795 4.296996 5.490222 5.579937 38 H 4.022992 2.899963 4.938808 5.077770 4.220677 39 H 3.352770 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657312 1.083441 3.411878 41 H 3.843456 2.165801 8.929842 3.401649 1.084155 42 H 3.715140 4.803172 7.102568 4.405553 5.371478 43 H 7.581441 8.341015 2.220576 8.923354 9.593659 44 H 5.798576 4.892438 7.953246 6.368211 5.533499 45 H 9.240327 9.540987 2.745891 10.611602 10.883466 46 H 7.391788 6.661220 2.670874 8.643294 8.014882 47 H 11.250926 11.180287 4.655777 12.619517 12.558980 48 H 9.811061 8.868332 4.630101 11.037140 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078025 8.854793 0.000000 24 C 7.823387 2.538618 9.812041 0.000000 25 C 2.090996 7.662954 5.632892 7.946811 0.000000 26 C 8.830222 3.025628 11.106182 1.403779 9.024786 27 C 8.032796 3.778118 9.783942 1.403216 7.807741 28 C 9.876271 4.409611 12.213750 2.425954 9.857710 29 C 9.167361 4.960032 11.019376 2.426836 8.751878 30 C 10.034409 5.219198 12.180150 2.803776 9.737794 31 C 11.263258 6.624126 13.451892 4.232350 10.817591 32 H 4.950272 4.211286 4.844330 5.688428 6.038177 33 H 3.198223 3.824897 6.132039 4.663758 3.871284 34 H 2.646807 4.614904 5.108097 6.065278 4.137732 35 H 6.410601 4.871276 5.727715 4.901459 6.527718 36 H 6.153632 5.781507 4.316258 6.398554 6.582295 37 H 7.009713 4.634060 5.932968 5.355673 7.593196 38 H 3.677152 5.671181 5.124532 5.635063 3.138959 39 H 4.687809 7.285981 3.372928 7.434843 4.276848 40 H 5.058142 8.515182 2.162733 9.989955 6.336339 41 H 5.779384 9.439994 2.145523 9.850653 5.539578 42 H 1.081145 6.945158 5.175768 8.213022 3.150613 43 H 7.615000 1.080595 9.826184 2.948847 8.471503 44 H 3.136743 8.480616 6.223377 8.508372 1.081491 45 H 8.948830 2.727890 11.342884 2.165832 9.369451 46 H 7.466647 4.044491 8.888287 2.147339 7.141122 47 H 10.706357 5.068263 13.198813 3.408811 10.746590 48 H 9.521996 5.902193 11.179451 3.409985 8.886692 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141261 8.078492 7.520830 8.394510 33 H 5.708987 5.019863 6.821900 6.254525 7.062773 34 H 7.066298 6.557708 8.293647 7.863552 8.651856 35 H 6.254995 4.669789 7.192704 5.859598 7.028247 36 H 7.706564 6.350952 8.763832 7.593410 8.719454 37 H 6.541219 5.516492 7.632902 6.771347 7.738076 38 H 6.935124 5.328727 7.797742 6.404022 7.570773 39 H 8.812857 7.053860 9.703383 8.130883 9.404699 40 H 11.149475 10.261818 12.389673 11.593930 12.599071 41 H 11.223928 9.516645 12.161610 10.598261 11.881845 42 H 9.152564 8.580136 10.278411 9.770412 10.565432 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583781 8.221511 10.304582 9.045157 10.061187 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382541 3.251916 0.000000 34 H 10.015018 2.606383 1.778881 0.000000 35 H 8.269197 3.059450 4.266253 4.749373 0.000000 36 H 9.998170 2.496840 4.716687 4.527049 1.776031 37 H 9.045724 2.473870 4.854806 4.877635 1.774132 38 H 8.740625 4.034336 2.600976 3.460924 3.492641 39 H 10.555174 4.319266 4.530196 4.581162 3.546197 40 H 13.957905 4.494144 6.149625 4.650794 6.438295 41 H 13.028272 5.806226 6.602100 6.116078 5.556472 42 H 11.840105 4.914944 3.580343 2.546723 6.846339 43 H 6.635011 5.143130 4.667257 5.397760 5.926845 44 H 11.044427 6.969116 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868276 7.052313 6.736062 46 H 4.596569 5.573803 4.582345 6.085389 3.783628 47 H 2.676179 8.956407 7.685777 9.113583 8.221461 48 H 2.676178 8.048920 6.775328 8.409820 6.060321 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990159 4.822090 0.000000 39 H 3.171328 4.712103 2.412167 0.000000 40 H 4.931386 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498570 4.300573 42 H 6.420199 7.187044 4.508456 5.357800 4.701612 43 H 6.815403 5.592369 6.667642 8.347289 9.354821 44 H 7.266325 8.338926 3.662991 4.661174 7.154564 45 H 8.031585 6.781813 7.433659 9.307558 11.178270 46 H 5.501283 4.870189 4.465292 6.052569 9.516689 47 H 9.757916 8.562268 8.810770 10.753832 13.285711 48 H 7.826670 7.162484 6.520213 8.117449 11.943671 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485521 7.610391 0.000000 44 H 5.807194 4.167815 9.291435 0.000000 45 H 11.654941 9.149007 2.249732 10.010189 0.000000 46 H 8.508134 8.074527 4.798810 7.531669 4.298448 47 H 13.207341 11.061430 4.700638 11.199016 2.451514 48 H 10.550403 10.211705 6.348173 9.065158 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121267246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000570 -0.000003414 -0.000002004 2 9 0.000000274 -0.000002337 -0.000000733 3 9 -0.000000107 0.000001433 -0.000000202 4 8 -0.000000340 0.000001542 0.000000631 5 7 0.000000152 -0.000000984 0.000002575 6 7 0.000000247 -0.000000393 -0.000001433 7 7 -0.000000281 0.000000537 0.000004137 8 7 -0.000000180 -0.000000834 0.000005263 9 7 -0.000000269 0.000002441 -0.000000018 10 6 0.000000027 0.000000178 0.000000061 11 6 0.000000143 -0.000000448 -0.000001763 12 6 0.000000046 -0.000001301 0.000001355 13 6 0.000000110 0.000000420 0.000000069 14 6 -0.000000013 0.000001116 -0.000002794 15 6 0.000000125 -0.000000790 -0.000001643 16 6 0.000000132 -0.000000787 -0.000000368 17 6 -0.000000318 0.000002012 0.000000237 18 6 0.000000235 -0.000001227 -0.000001471 19 6 -0.000000017 -0.000000493 -0.000000566 20 6 -0.000000234 0.000002356 0.000000286 21 6 0.000000129 -0.000002024 0.000003897 22 6 0.000000346 -0.000002594 -0.000001930 23 6 -0.000000158 0.000001051 -0.000000110 24 6 0.000000018 -0.000000457 -0.000001149 25 6 -0.000000098 -0.000000067 0.000004896 26 6 0.000000149 -0.000001369 -0.000001301 27 6 -0.000000145 0.000001172 -0.000000584 28 6 0.000000158 -0.000000556 -0.000001129 29 6 -0.000000164 0.000001988 -0.000000477 30 6 -0.000000089 0.000001038 -0.000000463 31 6 -0.000000232 0.000001792 -0.000000299 32 1 0.000000217 -0.000001370 -0.000002105 33 1 0.000000128 -0.000001539 0.000001411 34 1 0.000000274 -0.000002516 0.000000908 35 1 -0.000000148 0.000002076 -0.000002455 36 1 -0.000000096 0.000001563 -0.000002920 37 1 0.000000089 0.000000692 -0.000004107 38 1 -0.000000283 0.000001449 0.000001814 39 1 -0.000000379 0.000002978 0.000000638 40 1 0.000000218 -0.000001455 -0.000000822 41 1 -0.000000426 0.000003566 0.000000568 42 1 0.000000182 -0.000003088 0.000003545 43 1 0.000000501 -0.000003799 -0.000002024 44 1 -0.000000403 0.000001240 0.000006094 45 1 0.000000344 -0.000002639 -0.000001625 46 1 -0.000000236 0.000001912 -0.000000681 47 1 0.000000187 -0.000001326 -0.000001104 48 1 -0.000000383 0.000003250 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000055 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 DE= 1.09D-11 DEPred=-1.06D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00204 0.00301 0.00345 0.00448 Eigenvalues --- 0.00546 0.00983 0.01213 0.01339 0.01497 Eigenvalues --- 0.01785 0.01801 0.01885 0.02054 0.02062 Eigenvalues --- 0.02126 0.02132 0.02153 0.02162 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02457 Eigenvalues --- 0.02505 0.02572 0.02945 0.03107 0.03818 Eigenvalues --- 0.04747 0.04903 0.05185 0.05500 0.05582 Eigenvalues --- 0.05600 0.05672 0.05876 0.06003 0.06392 Eigenvalues --- 0.06959 0.07925 0.08900 0.09336 0.12356 Eigenvalues --- 0.13987 0.15301 0.15398 0.15909 0.15994 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16017 Eigenvalues --- 0.16056 0.16097 0.16268 0.16364 0.17282 Eigenvalues --- 0.17845 0.18699 0.19741 0.21374 0.21982 Eigenvalues --- 0.22491 0.22721 0.23212 0.23703 0.23912 Eigenvalues --- 0.24083 0.24558 0.24624 0.24939 0.25005 Eigenvalues --- 0.25055 0.25545 0.25852 0.26145 0.26572 Eigenvalues --- 0.27784 0.28345 0.29283 0.30855 0.31240 Eigenvalues --- 0.32026 0.32559 0.33688 0.34427 0.34442 Eigenvalues --- 0.34503 0.34530 0.34742 0.34890 0.35156 Eigenvalues --- 0.35401 0.35420 0.35434 0.35483 0.35505 Eigenvalues --- 0.35570 0.35635 0.35842 0.35971 0.36157 Eigenvalues --- 0.36969 0.40966 0.41590 0.41857 0.42427 Eigenvalues --- 0.42691 0.43212 0.44328 0.45572 0.45686 Eigenvalues --- 0.46519 0.46904 0.47140 0.47504 0.47566 Eigenvalues --- 0.47782 0.48442 0.49426 0.50554 0.51858 Eigenvalues --- 0.52893 0.53803 0.55288 0.56522 0.60783 Eigenvalues --- 0.64175 0.65291 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.00784738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23969 0.76031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -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 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.601230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714684 2.562747 2 9 0 -3.569171 -1.142508 1.732026 3 9 0 -7.010386 -1.112122 -1.438024 4 8 0 -0.873537 0.290056 -1.258586 5 7 0 -2.130546 2.040719 0.730548 6 7 0 1.550232 -1.017785 0.229937 7 7 0 -1.823199 2.743059 -0.382397 8 7 0 -3.484564 3.761609 0.750848 9 7 0 8.660751 0.930136 -1.670596 10 6 0 -1.561270 -0.209898 -0.138848 11 6 0 -0.886744 -1.562353 0.256216 12 6 0 -1.438021 0.801595 1.025498 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805340 -2.513839 -0.940651 15 6 0 0.478388 -1.383438 0.866263 16 6 0 -3.968976 -0.907366 0.461947 17 6 0 -3.519367 -0.242652 -1.770085 18 6 0 2.652128 -0.968650 1.055296 19 6 0 -5.304184 -1.134722 0.170921 20 6 0 -4.851023 -0.456747 -2.113534 21 6 0 -3.121957 2.659734 1.390067 22 6 0 2.404188 -1.316187 2.361068 23 6 0 -5.722446 -0.899757 -1.130602 24 6 0 3.948813 -0.565556 0.491505 25 6 0 -2.665491 3.762673 -0.326741 26 6 0 5.113875 -0.523044 1.273438 27 6 0 4.033630 -0.211670 -0.863702 28 6 0 6.325790 -0.139655 0.723549 29 6 0 5.240600 0.173351 -1.425482 30 6 0 6.396677 0.211805 -0.633143 31 6 0 7.644513 0.607701 -1.204978 32 1 0 -1.527094 -2.012029 1.021007 33 1 0 -0.380010 1.026577 1.182298 34 1 0 -1.859181 0.401369 1.947533 35 1 0 -0.152175 -2.100700 -1.710654 36 1 0 -1.796863 -2.678081 -1.370187 37 1 0 -0.403993 -3.479856 -0.623427 38 1 0 -1.072148 1.245332 -1.315334 39 1 0 -2.815615 0.095421 -2.522218 40 1 0 -5.989093 -1.482395 0.935032 41 1 0 -5.210912 -0.286360 -3.121920 42 1 0 -3.535356 2.283110 2.315340 43 1 0 3.087300 -1.361185 3.197141 44 1 0 -2.679780 4.528952 -1.089784 45 1 0 5.081101 -0.792626 2.323769 46 1 0 3.135083 -0.242953 -1.469321 47 1 0 7.219511 -0.110998 1.337614 48 1 0 5.294184 0.445077 -2.474401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753040 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076025 3.633942 6.201286 2.932840 0.000000 6 N 2.562360 5.336677 8.722108 3.130624 4.811776 7 N 5.930791 4.755716 6.548563 2.772507 1.351440 8 N 7.156589 5.002023 6.401236 4.786123 2.189804 9 N 9.352697 12.862530 15.805361 9.564628 11.110850 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841114 12 C 3.672694 2.969936 6.386118 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420109 2.919234 14 C 3.916136 4.081974 6.380814 2.822687 5.029222 15 C 1.749960 4.146121 7.839967 3.023783 4.306948 16 C 5.229509 1.352123 3.591934 3.738422 3.484706 17 C 6.259424 3.616214 3.612957 2.746967 3.660023 18 C 2.538005 6.260412 9.980050 4.400989 5.660012 19 C 6.536679 2.333962 2.345280 4.868687 4.524221 20 C 7.405267 4.111173 2.355563 4.136309 4.661238 21 C 5.959376 3.843693 6.111045 4.205488 1.342028 22 C 1.711998 6.008899 10.154257 5.140563 5.872923 23 C 7.497771 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641456 11.141178 5.200956 6.618792 25 C 7.072922 5.395921 6.623948 4.017276 2.090252 26 C 4.702433 8.717185 12.437714 6.551440 7.703846 27 C 4.977164 8.087450 11.095537 4.948530 6.753662 28 C 6.077530 9.996649 13.545171 7.479559 8.732908 29 C 6.294673 9.450577 12.318248 6.117527 7.903753 30 C 6.767082 10.331810 13.496293 7.297486 8.827123 31 C 8.191656 11.723307 14.757309 8.524139 10.067352 32 H 2.767173 2.330599 6.076443 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596912 2.072905 34 H 3.416385 2.313885 6.347248 3.356052 2.059650 35 H 4.384922 4.944293 6.934455 2.537802 5.198535 36 H 4.784362 3.888802 5.444047 3.110438 5.176051 37 H 3.821340 4.585816 7.064996 3.851769 5.940621 38 H 5.208340 4.606876 6.390252 0.977354 2.436900 39 H 6.469735 4.494320 4.497749 2.325149 3.851492 40 H 6.938202 2.570359 2.609892 5.841444 5.229009 41 H 8.360956 5.195102 2.599133 4.755743 5.453940 42 H 5.866896 3.475091 6.139313 4.881648 2.131621 43 H 2.446120 6.819310 11.113507 6.186139 6.699473 44 H 8.006089 6.396803 7.120192 4.610775 3.131544 45 H 4.433168 8.677544 12.667170 7.033006 7.910375 46 H 4.909701 7.483638 10.182680 4.049388 6.146660 47 H 6.775565 10.845056 14.532597 8.508732 9.613635 48 H 7.118543 9.938486 12.445938 6.288323 8.242838 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613534 10.717246 12.703910 0.000000 10 C 3.235758 2.974538 4.501498 10.398829 0.000000 11 C 2.497218 4.452117 5.944569 10.053843 1.562113 12 C 3.587857 2.428953 3.609079 10.453260 1.547258 13 C 4.676123 3.424839 4.416674 11.841366 1.535096 14 C 3.026082 5.383555 7.029983 10.099538 2.553912 15 C 1.299024 4.887170 6.495369 8.873520 2.558837 16 C 5.525186 4.317740 4.702919 12.939635 2.577686 17 C 5.504703 3.703665 4.731852 12.236854 2.548755 18 C 1.377609 5.989349 7.754162 6.865816 4.444593 19 C 6.855667 5.240286 5.255605 14.236370 3.867901 20 C 6.839788 4.733214 5.278866 13.589985 3.844841 21 C 6.058003 2.198941 1.324467 12.295990 3.606676 22 C 2.315168 6.471080 7.940669 7.774630 4.816462 23 C 7.399788 5.388325 5.502390 14.509186 4.332998 24 C 2.454815 6.710198 8.605040 5.395752 5.557414 25 C 6.398046 1.323694 1.353544 11.752147 4.127460 26 C 3.746093 7.844247 9.621045 4.833156 6.830093 27 C 2.830747 6.577577 8.655458 4.833741 5.641659 28 C 4.880647 8.714308 10.557635 3.511186 7.934379 29 C 4.216400 7.588720 9.681967 3.511444 6.933090 30 C 5.073935 8.604445 10.590347 2.591976 7.984427 31 C 6.468496 9.740327 11.731528 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968543 2.734479 4.159904 9.480700 2.160943 34 H 4.072866 3.303541 3.919839 11.137299 2.194398 35 H 2.799426 5.293259 7.178473 9.319616 2.833947 36 H 4.064483 5.510461 6.986897 11.066670 2.768326 37 H 3.257148 6.387246 7.988577 10.134800 3.502389 38 H 3.792946 1.917716 4.052223 9.744479 1.934181 39 H 5.279603 3.545943 4.959979 11.538153 2.710545 40 H 7.586465 6.078220 5.814307 15.074069 4.730549 41 H 7.581754 5.306502 5.862138 14.000330 4.714282 42 H 6.411554 3.228129 2.153177 12.902064 4.016857 43 H 3.359286 7.332865 8.684282 7.746507 5.836393 44 H 7.099363 2.103221 2.150446 11.912030 4.961052 45 H 4.111187 8.215458 9.827805 5.633539 7.108104 46 H 2.449407 5.889163 8.048938 5.652403 4.881289 47 H 5.847216 9.637151 11.398184 3.494347 8.904596 48 H 4.844644 7.766231 9.923106 3.495020 7.271935 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105458 1.395974 3.815315 4.491009 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914939 4.280829 2.221020 19 C 4.438910 4.407588 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585991 6.197327 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583210 7.054536 5.333746 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689057 8.337979 6.625900 4.732210 27 C 5.223853 5.876627 7.086708 5.359248 4.123781 28 C 7.366350 7.826486 9.445891 7.698008 5.979923 29 C 6.586738 7.141846 8.356901 6.633961 5.509478 30 C 7.548961 8.030033 9.459899 7.706668 6.310243 31 C 8.923372 9.354413 10.760410 9.011875 7.720624 32 H 1.094149 2.815037 2.634622 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768102 1.089820 2.828877 4.236818 3.133514 35 H 2.167484 4.190852 3.542968 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787208 3.751528 39 H 3.766757 3.870754 2.131092 3.653875 4.951695 40 H 5.147927 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711342 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943560 6.408212 5.626147 43 H 4.947982 5.465545 7.199423 5.796773 3.498558 44 H 6.490816 4.462014 5.036969 7.289490 6.982585 45 H 6.362580 6.835642 8.595067 6.947604 4.863985 46 H 4.570928 5.313048 6.256339 4.578575 3.716677 47 H 8.305855 8.711091 10.422610 8.681151 6.876338 48 H 7.049107 7.595984 8.616047 6.950666 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309099 6.827686 4.543822 4.997734 22 C 6.662658 7.301191 1.373790 8.015526 8.567309 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809786 1.470284 9.276026 9.177973 25 C 4.912267 4.342232 7.250691 5.585234 5.076681 26 C 9.127124 9.158303 2.511244 10.494076 10.524978 27 C 8.141440 7.607250 2.482764 9.440192 8.975478 28 C 10.326665 10.156570 3.780619 11.685540 11.535629 29 C 9.462908 8.776606 3.762793 10.744860 10.134658 30 C 10.483249 9.991350 4.273867 11.805498 11.364386 31 C 11.829928 11.210471 5.702423 13.137651 12.573661 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140014 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122094 4.798433 4.169408 5.116615 35 H 4.551067 3.846278 4.098308 5.569258 4.994404 36 H 3.348167 3.009693 5.347770 4.130166 3.848998 37 H 4.528228 4.636795 4.296992 5.490220 5.579936 38 H 4.022991 2.899962 4.938809 5.077769 4.220675 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715135 4.803168 7.102578 4.405548 5.371473 43 H 7.581442 8.341012 2.220576 8.923356 9.593657 44 H 5.798573 4.892435 7.953253 6.368208 5.533494 45 H 9.240316 9.540972 2.745891 10.611593 10.883454 46 H 7.391813 6.661243 2.670874 8.643314 8.014900 47 H 11.250922 11.180278 4.655777 12.619513 12.558972 48 H 9.811084 8.868354 4.630101 11.037159 10.191601 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078020 8.854793 0.000000 24 C 7.823407 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946830 0.000000 26 C 8.830210 3.025627 11.106177 1.403779 9.024770 27 C 8.032861 3.778119 9.783953 1.403216 7.807813 28 C 9.876272 4.409610 12.213747 2.425955 9.857707 29 C 9.167429 4.960032 11.019387 2.426837 8.751956 30 C 10.034446 5.219198 12.180155 2.803776 9.737835 31 C 11.263302 6.624126 13.451898 4.232350 10.817640 32 H 4.950269 4.211286 4.844332 5.688428 6.038175 33 H 3.198224 3.824893 6.132038 4.663775 3.871284 34 H 2.646806 4.614902 5.108098 6.065291 4.137732 35 H 6.410600 4.871279 5.727709 4.901456 6.527719 36 H 6.153628 5.781508 4.316254 6.398550 6.582295 37 H 7.009711 4.634064 5.932966 5.355663 7.593196 38 H 3.677152 5.671175 5.124530 5.635071 3.138959 39 H 4.687805 7.285977 3.372928 7.434843 4.276844 40 H 5.058138 8.515185 2.162733 9.989959 6.336336 41 H 5.779379 9.439991 2.145523 9.850652 5.539573 42 H 1.081145 6.945157 5.175762 8.213042 3.150613 43 H 7.614996 1.080595 9.826185 2.948847 8.471497 44 H 3.136743 8.480610 6.223372 8.508391 1.081491 45 H 8.948784 2.727888 11.342874 2.165832 9.369399 46 H 7.466742 4.044492 8.888304 2.147339 7.141232 47 H 10.706338 5.068262 13.198807 3.408811 10.746565 48 H 9.522092 5.902194 11.179468 3.409985 8.886805 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810526 6.141260 8.078493 7.520829 8.394509 33 H 5.708976 5.019920 6.821899 6.254580 7.062802 34 H 7.066290 6.557750 8.293648 7.863594 8.651879 35 H 6.255004 4.669767 7.192709 5.859577 7.028240 36 H 7.706571 6.350934 8.763836 7.593392 8.719447 37 H 6.541230 5.516454 7.632906 6.771310 7.738059 38 H 6.935111 5.328770 7.797737 6.404065 7.570792 39 H 8.812849 7.053874 9.703378 8.130897 9.404704 40 H 11.149474 10.261831 12.389674 11.593944 12.599079 41 H 11.223921 9.516653 12.161605 10.598270 11.881847 42 H 9.152554 8.580197 10.278413 9.770477 10.565468 43 H 2.917211 4.325202 4.254246 5.325424 5.300693 44 H 9.583764 8.221586 10.304579 9.045239 10.061229 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382573 3.251914 0.000000 34 H 10.015044 2.606381 1.778881 0.000000 35 H 8.269189 3.059450 4.266256 4.749374 0.000000 36 H 9.998162 2.496839 4.716688 4.527048 1.776031 37 H 9.045704 2.473870 4.854808 4.877634 1.774132 38 H 8.740648 4.034336 2.600976 3.460925 3.492643 39 H 10.555180 4.319268 4.530195 4.581162 3.546195 40 H 13.957914 4.494146 6.149626 4.650796 6.438290 41 H 13.028275 5.806228 6.602099 6.116079 5.556467 42 H 11.840148 4.914940 3.580344 2.546722 6.846336 43 H 6.635010 5.143130 4.667252 5.397758 5.926848 44 H 11.044478 6.969114 4.766332 5.189953 7.122257 45 H 4.580836 6.844879 5.868236 7.052283 6.736082 46 H 4.596569 5.573801 4.582431 6.085452 3.783587 47 H 2.676179 8.956409 7.685761 9.113571 8.221472 48 H 2.676178 8.048917 6.775402 8.409878 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931379 6.132862 6.056484 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420193 7.187041 4.508455 5.357796 4.701606 43 H 6.815405 5.592372 6.667636 8.347285 9.354824 44 H 7.266326 8.338926 3.662992 4.661171 7.154560 45 H 8.031602 6.781845 7.433627 9.307542 11.178263 46 H 5.501252 4.870126 4.465366 6.052594 9.516708 47 H 9.757925 8.562283 8.810753 10.753821 13.285708 48 H 7.826643 7.162430 6.520277 8.117473 11.943690 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485518 7.610389 0.000000 44 H 5.807188 4.167815 9.291428 0.000000 45 H 11.654928 9.148964 2.249729 10.010135 0.000000 46 H 8.508149 8.074615 4.798811 7.531783 4.298448 47 H 13.207332 11.061413 4.700636 11.198989 2.451513 48 H 10.550418 10.211795 6.348173 9.065279 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116483052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3496 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 774. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000474 -0.000003289 -0.000002091 2 9 0.000000267 -0.000002324 -0.000000762 3 9 -0.000000172 0.000001418 -0.000000216 4 8 -0.000000302 0.000001514 0.000000613 5 7 0.000000076 -0.000001015 0.000002761 6 7 0.000000155 -0.000000340 -0.000001349 7 7 -0.000000272 0.000000406 0.000004013 8 7 -0.000000073 -0.000000944 0.000005167 9 7 -0.000000329 0.000002443 -0.000000000 10 6 0.000000013 0.000000109 0.000000099 11 6 0.000000138 -0.000000408 -0.000001685 12 6 0.000000064 -0.000001257 0.000001291 13 6 -0.000000027 0.000000409 -0.000000026 14 6 -0.000000031 0.000001076 -0.000002832 15 6 0.000000180 -0.000000907 -0.000001649 16 6 0.000000158 -0.000000781 -0.000000368 17 6 -0.000000260 0.000002001 0.000000330 18 6 0.000000185 -0.000001200 -0.000001481 19 6 0.000000039 -0.000000483 -0.000000518 20 6 -0.000000276 0.000002344 0.000000280 21 6 0.000000184 -0.000002024 0.000003871 22 6 0.000000426 -0.000002695 -0.000001889 23 6 -0.000000096 0.000001086 -0.000000140 24 6 0.000000083 -0.000000454 -0.000001158 25 6 -0.000000210 0.000000157 0.000005026 26 6 0.000000187 -0.000001367 -0.000001315 27 6 -0.000000144 0.000001209 -0.000000656 28 6 0.000000091 -0.000000626 -0.000001013 29 6 -0.000000253 0.000001988 -0.000000449 30 6 -0.000000120 0.000001041 -0.000000518 31 6 -0.000000097 0.000001825 -0.000000340 32 1 0.000000255 -0.000001368 -0.000002124 33 1 0.000000123 -0.000001513 0.000001426 34 1 0.000000266 -0.000002519 0.000000898 35 1 -0.000000145 0.000002084 -0.000002454 36 1 -0.000000086 0.000001568 -0.000002917 37 1 0.000000080 0.000000704 -0.000004111 38 1 -0.000000255 0.000001502 0.000001806 39 1 -0.000000373 0.000002958 0.000000652 40 1 0.000000210 -0.000001457 -0.000000813 41 1 -0.000000442 0.000003565 0.000000552 42 1 0.000000185 -0.000003059 0.000003520 43 1 0.000000546 -0.000003794 -0.000002024 44 1 -0.000000391 0.000001209 0.000006094 45 1 0.000000340 -0.000002670 -0.000001614 46 1 -0.000000210 0.000001939 -0.000000663 47 1 0.000000217 -0.000001336 -0.000001097 48 1 -0.000000381 0.000003276 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 36 DE= -2.27D-11 DEPred=-1.60D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00031 0.00216 0.00322 0.00361 0.00452 Eigenvalues --- 0.00537 0.00983 0.01213 0.01340 0.01497 Eigenvalues --- 0.01779 0.01796 0.01887 0.02054 0.02062 Eigenvalues --- 0.02126 0.02131 0.02152 0.02161 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02459 Eigenvalues --- 0.02505 0.02578 0.02949 0.03188 0.03813 Eigenvalues --- 0.04747 0.04887 0.05192 0.05523 0.05588 Eigenvalues --- 0.05600 0.05671 0.05863 0.06031 0.06416 Eigenvalues --- 0.07001 0.07871 0.08934 0.09327 0.12330 Eigenvalues --- 0.14318 0.15183 0.15444 0.15907 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16017 Eigenvalues --- 0.16066 0.16095 0.16279 0.16384 0.17289 Eigenvalues --- 0.17843 0.18640 0.19646 0.21686 0.21978 Eigenvalues --- 0.22565 0.22712 0.23142 0.23632 0.23930 Eigenvalues --- 0.24094 0.24561 0.24618 0.24940 0.25005 Eigenvalues --- 0.25060 0.25525 0.25860 0.26261 0.26562 Eigenvalues --- 0.27800 0.28375 0.29262 0.30749 0.31191 Eigenvalues --- 0.32090 0.32525 0.33960 0.34432 0.34455 Eigenvalues --- 0.34505 0.34545 0.34742 0.34891 0.35157 Eigenvalues --- 0.35401 0.35419 0.35428 0.35485 0.35506 Eigenvalues --- 0.35580 0.35664 0.35855 0.36018 0.36151 Eigenvalues --- 0.37132 0.40961 0.41645 0.41861 0.42449 Eigenvalues --- 0.42685 0.43206 0.44476 0.45678 0.45738 Eigenvalues --- 0.46516 0.46892 0.47126 0.47518 0.47570 Eigenvalues --- 0.47778 0.48468 0.49475 0.50778 0.51831 Eigenvalues --- 0.52850 0.53996 0.55247 0.56496 0.60654 Eigenvalues --- 0.64027 0.65431 1.25667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.74280347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50221 0.49779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 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-0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.385564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714662 2.562757 2 9 0 -3.569177 -1.142512 1.732024 3 9 0 -7.010378 -1.112135 -1.438039 4 8 0 -0.873536 0.290062 -1.258578 5 7 0 -2.130557 2.040722 0.730551 6 7 0 1.550235 -1.017781 0.229941 7 7 0 -1.823205 2.743065 -0.382391 8 7 0 -3.484586 3.761605 0.750840 9 7 0 8.660757 0.930113 -1.670609 10 6 0 -1.561271 -0.209893 -0.138841 11 6 0 -0.886741 -1.562346 0.256225 12 6 0 -1.438030 0.801601 1.025504 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805335 -2.513834 -0.940641 15 6 0 0.478390 -1.383427 0.866271 16 6 0 -3.968977 -0.907371 0.461944 17 6 0 -3.519361 -0.242652 -1.770085 18 6 0 2.652132 -0.968642 1.055299 19 6 0 -5.304183 -1.134731 0.170912 20 6 0 -4.851016 -0.456751 -2.113540 21 6 0 -3.121977 2.659731 1.390061 22 6 0 2.404191 -1.316168 2.361074 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665503 3.762674 -0.326742 26 6 0 5.113885 -0.523072 1.273428 27 6 0 4.033627 -0.211648 -0.863697 28 6 0 6.325801 -0.139689 0.723536 29 6 0 5.240597 0.173367 -1.425481 30 6 0 6.396681 0.211793 -0.633151 31 6 0 7.644518 0.607683 -1.204990 32 1 0 -1.527090 -2.012023 1.021016 33 1 0 -0.380021 1.026587 1.182309 34 1 0 -1.859193 0.401374 1.947538 35 1 0 -0.152173 -2.100693 -1.710645 36 1 0 -1.796858 -2.678082 -1.370174 37 1 0 -0.403982 -3.479848 -0.623416 38 1 0 -1.072149 1.245339 -1.315326 39 1 0 -2.815607 0.095426 -2.522215 40 1 0 -5.989094 -1.482408 0.935020 41 1 0 -5.210901 -0.286364 -3.121927 42 1 0 -3.535382 2.283104 2.315330 43 1 0 3.087303 -1.361157 3.197148 44 1 0 -2.679790 4.528953 -1.089785 45 1 0 5.081116 -0.792674 2.323755 46 1 0 3.135075 -0.242910 -1.469309 47 1 0 7.219528 -0.111055 1.337594 48 1 0 5.294176 0.445109 -2.474396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611094 4.273459 6.297555 0.000000 5 N 5.076023 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336684 8.722108 3.130625 4.811787 7 N 5.930785 4.755721 6.548567 2.772507 1.351440 8 N 7.156589 5.002024 6.401230 4.786120 2.189804 9 N 9.352697 12.862541 15.805358 9.564632 11.110872 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672692 2.969939 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081971 6.380810 2.822689 5.029223 15 C 1.749960 4.146127 7.839968 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746965 3.660021 18 C 2.538005 6.260421 9.980052 4.400988 5.660022 19 C 6.536685 2.333962 2.345280 4.868686 4.524223 20 C 7.405269 4.111173 2.355563 4.136307 4.661236 21 C 5.959378 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994391 5.001202 24 C 3.979136 7.641465 11.141178 5.200957 6.618808 25 C 7.072918 5.395924 6.623948 4.017274 2.090252 26 C 4.702432 8.717200 12.437718 6.551447 7.703876 27 C 4.977163 8.087453 11.095531 4.948525 6.753663 28 C 6.077530 9.996664 13.545174 7.479566 8.732940 29 C 6.294673 9.450582 12.318242 6.117524 7.903759 30 C 6.767082 10.331820 13.496291 7.297489 8.827143 31 C 8.191656 11.723318 14.757306 8.524142 10.067374 32 H 2.767174 2.330601 6.076447 3.305038 4.107711 33 H 3.271142 3.895882 7.443252 2.596912 2.072905 34 H 3.416387 2.313888 6.347248 3.356052 2.059650 35 H 4.384925 4.944289 6.934446 2.537802 5.198534 36 H 4.784364 3.888795 5.444042 3.110443 5.176052 37 H 3.821343 4.585815 7.064995 3.851771 5.940622 38 H 5.208334 4.606878 6.390251 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325146 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755741 5.453937 42 H 5.866900 3.475088 6.139302 4.881645 2.131621 43 H 2.446120 6.819319 11.113512 6.186135 6.699474 44 H 8.006084 6.396807 7.120193 4.610774 3.131545 45 H 4.433167 8.677563 12.667178 7.033016 7.910416 46 H 4.909701 7.483637 10.182670 4.049374 6.146645 47 H 6.775564 10.845074 14.532602 8.508742 9.613675 48 H 7.118542 9.938488 12.445927 6.288317 8.242835 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961558 2.254289 0.000000 9 N 7.613534 10.717264 12.703940 0.000000 10 C 3.235762 2.974540 4.501496 10.398835 0.000000 11 C 2.497217 4.452119 5.944568 10.053843 1.562113 12 C 3.587869 2.428953 3.609079 10.453278 1.547258 13 C 4.676125 3.424842 4.416670 11.841369 1.535096 14 C 3.026078 5.383558 7.029981 10.099530 2.553912 15 C 1.299024 4.887170 6.495371 8.873519 2.558837 16 C 5.525190 4.317745 4.702917 12.939641 2.577687 17 C 5.504702 3.703666 4.731843 12.236852 2.548754 18 C 1.377609 5.989354 7.754175 6.865815 4.444596 19 C 6.855670 5.240291 5.255602 14.236373 3.867901 20 C 6.839786 4.733216 5.278857 13.589981 3.844840 21 C 6.058015 2.198941 1.324467 12.296020 3.606673 22 C 2.315168 6.471078 7.940675 7.774630 4.816462 23 C 7.399788 5.388329 5.502384 14.509184 4.332998 24 C 2.454815 6.710208 8.605059 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752172 4.127460 26 C 3.746092 7.844273 9.621084 4.833156 6.830102 27 C 2.830747 6.577573 8.655460 4.833741 5.641658 28 C 4.880646 8.714335 10.557676 3.511186 7.934389 29 C 4.216400 7.588721 9.681975 3.511445 6.933090 30 C 5.073935 8.604461 10.590374 2.591977 7.984432 31 C 6.468496 9.740344 11.731558 1.163402 9.303314 32 H 3.329301 4.966699 6.102423 10.940440 2.143388 33 H 2.968557 2.734477 4.159905 9.480723 2.160943 34 H 4.072879 3.303541 3.919839 11.137320 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833945 36 H 4.064480 5.510467 6.986894 11.066663 2.768328 37 H 3.257139 6.387248 7.988575 10.134784 3.502390 38 H 3.792949 1.917717 4.052220 9.744488 1.934181 39 H 5.279600 3.545942 4.959969 11.538149 2.710545 40 H 7.586468 6.078225 5.814306 15.074073 4.730549 41 H 7.581751 5.306503 5.862127 14.000322 4.714281 42 H 6.411568 3.228129 2.153178 12.902097 4.016854 43 H 3.359285 7.332859 8.684286 7.746506 5.836392 44 H 7.099370 2.103221 2.150446 11.912053 4.961053 45 H 4.111186 8.215493 9.827857 5.633539 7.108116 46 H 2.449407 5.889141 8.048920 5.652403 4.881281 47 H 5.847215 9.637187 11.398238 3.494347 8.904609 48 H 4.844644 7.766222 9.923101 3.495020 7.271932 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829539 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583224 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689082 8.337986 6.625889 4.732209 27 C 5.223852 5.876630 7.086705 5.359248 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141853 8.356898 6.633959 5.509478 30 C 7.548960 8.030050 9.459902 7.706661 6.310242 31 C 8.923371 9.354431 10.760413 9.011868 7.720623 32 H 1.094149 2.815037 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236819 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164172 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733058 3.787210 3.751525 39 H 3.766758 3.870751 2.131092 3.653876 4.951693 40 H 5.147928 5.092845 3.427755 5.608325 6.468607 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943553 6.408208 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982585 45 H 6.362578 6.835674 8.595078 6.947588 4.863984 46 H 4.570928 5.313039 6.256330 4.578583 3.716677 47 H 8.305853 8.711122 10.422619 8.681136 6.876337 48 H 7.049106 7.595984 8.616042 6.950668 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309091 6.827700 4.543818 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276030 9.177971 25 C 4.912269 4.342228 7.250698 5.585236 5.076678 26 C 9.127134 9.158305 2.511243 10.494084 10.524980 27 C 8.141439 7.607242 2.482764 9.440190 8.975470 28 C 10.326675 10.156573 3.780618 11.685547 11.535630 29 C 9.462908 8.776599 3.762792 10.744858 10.134650 30 C 10.483255 9.991348 4.273867 11.805501 11.364382 31 C 11.829933 11.210469 5.702423 13.137654 12.573657 32 H 2.737815 3.858765 4.307634 3.969729 4.826261 33 H 4.140015 4.492556 3.631944 5.471891 5.749149 34 H 2.893267 4.122093 4.798446 4.169409 5.116614 35 H 4.551061 3.846272 4.098306 5.569250 4.994396 36 H 3.348160 3.009696 5.347767 4.130159 3.848998 37 H 4.528226 4.636796 4.296984 5.490218 5.579937 38 H 4.022991 2.899960 4.938810 5.077769 4.220674 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803158 7.102595 4.405540 5.371461 43 H 7.581448 8.341011 2.220576 8.923363 9.593657 44 H 5.798576 4.892433 7.953259 6.368211 5.533493 45 H 9.240329 9.540978 2.745890 10.611605 10.883459 46 H 7.391807 6.661231 2.670874 8.643306 8.014887 47 H 11.250934 11.180283 4.655776 12.619524 12.558975 48 H 9.811080 8.868343 4.630101 11.037153 10.191589 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823427 2.538618 9.812043 0.000000 25 C 2.090996 7.662949 5.632887 7.946844 0.000000 26 C 8.830248 3.025627 11.106182 1.403779 9.024802 27 C 8.032865 3.778118 9.783947 1.403215 7.807810 28 C 9.876311 4.409610 12.213751 2.425955 9.857742 29 C 9.167439 4.960032 11.019381 2.426836 8.751958 30 C 10.034473 5.219198 12.180154 2.803776 9.737855 31 C 11.263331 6.624126 13.451897 4.232350 10.817663 32 H 4.950268 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663792 3.871284 34 H 2.646806 4.614911 5.108098 6.065308 4.137732 35 H 6.410597 4.871281 5.727700 4.901451 6.527717 36 H 6.153624 5.781508 4.316249 6.398546 6.582297 37 H 7.009709 4.634062 5.932966 5.355652 7.593196 38 H 3.677149 5.671170 5.124530 5.635075 3.138957 39 H 4.687796 7.285973 3.372928 7.434839 4.276838 40 H 5.058136 8.515192 2.162733 9.989965 6.336338 41 H 5.779369 9.439990 2.145523 9.850647 5.539568 42 H 1.081145 6.945170 5.175752 8.213065 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471495 44 H 3.136743 8.480609 6.223374 8.508403 1.081491 45 H 8.948834 2.727887 11.342882 2.165832 9.369442 46 H 7.466729 4.044492 8.888294 2.147339 7.141210 47 H 10.706388 5.068262 13.198813 3.408811 10.746610 48 H 9.522091 5.902193 11.179459 3.409985 8.886796 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141259 8.078491 7.520829 8.394508 33 H 5.709006 5.019925 6.821929 6.254590 7.062823 34 H 7.066318 6.557756 8.293675 7.863603 8.651898 35 H 6.254994 4.669768 7.192699 5.859577 7.028234 36 H 7.706560 6.350935 8.763826 7.593391 8.719441 37 H 6.541208 5.516452 7.632884 6.771304 7.738044 38 H 6.935124 5.328764 7.797751 6.404063 7.570799 39 H 8.812849 7.053864 9.703377 8.130888 9.404699 40 H 11.149484 10.261830 12.389684 11.593943 12.599083 41 H 11.223920 9.516642 12.161603 10.598259 11.881840 42 H 9.152596 8.580204 10.278457 9.770490 10.565498 43 H 2.917211 4.325201 4.254246 5.325423 5.300692 44 H 9.583794 8.221580 10.304611 9.045239 10.061248 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382595 3.251912 0.000000 34 H 10.015064 2.606381 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998155 2.496839 4.716691 4.527047 1.776031 37 H 9.045689 2.473871 4.854809 4.877636 1.774132 38 H 8.740656 4.034336 2.600975 3.460924 3.492644 39 H 10.555175 4.319272 4.530193 4.581160 3.546190 40 H 13.957919 4.494149 6.149627 4.650797 6.438282 41 H 13.028268 5.806233 6.602097 6.116077 5.556459 42 H 11.840180 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397764 5.926850 44 H 11.044500 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868273 7.052317 6.736068 46 H 4.596569 5.573802 4.582423 6.085447 3.783596 47 H 2.676179 8.956407 7.685797 9.113604 8.221459 48 H 2.676178 8.048917 6.775405 8.409881 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412163 0.000000 40 H 4.931370 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768562 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592373 6.667629 8.347281 9.354833 44 H 7.266329 8.338927 3.662991 4.661166 7.154564 45 H 8.031588 6.781816 7.433645 9.307545 11.178277 46 H 5.501259 4.870136 4.465348 6.052579 9.516702 47 H 9.757912 8.562256 8.810772 10.753823 13.285721 48 H 7.826646 7.162431 6.520269 8.117460 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807185 4.167815 9.291423 0.000000 45 H 11.654931 9.149018 2.249729 10.010177 0.000000 46 H 8.508134 8.074606 4.798810 7.531758 4.298448 47 H 13.207332 11.061468 4.700636 11.199033 2.451514 48 H 10.550403 10.211797 6.348172 9.065267 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112734306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3643 228. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000425 -0.000003001 -0.000002094 2 9 0.000000350 -0.000002312 -0.000000816 3 9 -0.000000129 0.000001404 -0.000000197 4 8 -0.000000083 0.000001451 0.000000574 5 7 0.000000078 -0.000001009 0.000002936 6 7 0.000000171 -0.000000072 -0.000001351 7 7 -0.000000167 0.000000348 0.000003529 8 7 -0.000000056 -0.000001185 0.000005296 9 7 -0.000000299 0.000002427 -0.000000030 10 6 0.000000011 0.000000059 0.000000041 11 6 0.000000029 -0.000000347 -0.000001678 12 6 0.000000131 -0.000001418 0.000001354 13 6 -0.000000064 0.000000437 -0.000000002 14 6 -0.000000023 0.000001078 -0.000002897 15 6 0.000000225 -0.000001263 -0.000001611 16 6 0.000000022 -0.000000831 -0.000000259 17 6 -0.000000311 0.000001973 0.000000248 18 6 0.000000101 -0.000001230 -0.000001489 19 6 0.000000122 -0.000000481 -0.000000483 20 6 -0.000000335 0.000002331 0.000000315 21 6 -0.000000106 -0.000001769 0.000003925 22 6 0.000000448 -0.000002902 -0.000001888 23 6 -0.000000140 0.000001143 -0.000000226 24 6 0.000000124 -0.000000447 -0.000001120 25 6 -0.000000182 0.000000214 0.000005274 26 6 0.000000200 -0.000001340 -0.000001277 27 6 -0.000000131 0.000001243 -0.000000811 28 6 0.000000089 -0.000000663 -0.000000816 29 6 -0.000000310 0.000001958 -0.000000514 30 6 -0.000000156 0.000001044 -0.000000608 31 6 -0.000000085 0.000001878 -0.000000310 32 1 0.000000215 -0.000001333 -0.000002123 33 1 0.000000144 -0.000001481 0.000001442 34 1 0.000000253 -0.000002525 0.000000903 35 1 -0.000000153 0.000002079 -0.000002442 36 1 -0.000000080 0.000001588 -0.000002899 37 1 0.000000058 0.000000747 -0.000004084 38 1 -0.000000247 0.000001587 0.000001819 39 1 -0.000000378 0.000002919 0.000000668 40 1 0.000000202 -0.000001457 -0.000000818 41 1 -0.000000451 0.000003571 0.000000533 42 1 0.000000259 -0.000003025 0.000003413 43 1 0.000000515 -0.000003819 -0.000002017 44 1 -0.000000368 0.000001168 0.000006077 45 1 0.000000422 -0.000002611 -0.000001626 46 1 -0.000000178 0.000001924 -0.000000631 47 1 0.000000221 -0.000001316 -0.000001083 48 1 -0.000000381 0.000003266 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000039 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 37 DE= 4.68D-11 DEPred=-7.39D-12 R=-6.34D+00 Trust test=-6.34D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00215 0.00288 0.00339 0.00448 Eigenvalues --- 0.00543 0.00986 0.01217 0.01349 0.01496 Eigenvalues --- 0.01778 0.01797 0.01890 0.02054 0.02062 Eigenvalues --- 0.02126 0.02132 0.02151 0.02162 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02459 Eigenvalues --- 0.02505 0.02588 0.02944 0.03192 0.03820 Eigenvalues --- 0.04748 0.04900 0.05200 0.05550 0.05587 Eigenvalues --- 0.05603 0.05671 0.05885 0.06029 0.06433 Eigenvalues --- 0.06998 0.07916 0.08893 0.09336 0.12344 Eigenvalues --- 0.13954 0.15218 0.15393 0.15909 0.15996 Eigenvalues --- 0.16001 0.16004 0.16009 0.16011 0.16017 Eigenvalues --- 0.16056 0.16096 0.16260 0.16393 0.17300 Eigenvalues --- 0.17828 0.18636 0.19727 0.21264 0.21960 Eigenvalues --- 0.22486 0.22730 0.23230 0.23710 0.23944 Eigenvalues --- 0.24082 0.24558 0.24615 0.24943 0.25008 Eigenvalues --- 0.25072 0.25540 0.25847 0.26146 0.26562 Eigenvalues --- 0.27812 0.28420 0.29281 0.30732 0.31348 Eigenvalues --- 0.31953 0.32580 0.33798 0.34437 0.34448 Eigenvalues --- 0.34509 0.34531 0.34755 0.34914 0.35174 Eigenvalues --- 0.35401 0.35422 0.35445 0.35482 0.35508 Eigenvalues --- 0.35563 0.35627 0.35860 0.35970 0.36188 Eigenvalues --- 0.37124 0.41010 0.41609 0.41833 0.42448 Eigenvalues --- 0.42686 0.43258 0.44297 0.45478 0.45716 Eigenvalues --- 0.46527 0.46901 0.47203 0.47510 0.47578 Eigenvalues --- 0.47784 0.48471 0.49492 0.50583 0.51842 Eigenvalues --- 0.52810 0.53768 0.55322 0.56508 0.60759 Eigenvalues --- 0.64069 0.65185 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.10281807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56791 0.43209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 0.00000 -0.00000 0.00000 2.07769 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -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 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.391717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714678 2.562751 2 9 0 -3.569172 -1.142508 1.732026 3 9 0 -7.010384 -1.112126 -1.438026 4 8 0 -0.873536 0.290055 -1.258585 5 7 0 -2.130548 2.040720 0.730546 6 7 0 1.550233 -1.017785 0.229939 7 7 0 -1.823198 2.743060 -0.382398 8 7 0 -3.484568 3.761609 0.750841 9 7 0 8.660751 0.930135 -1.670598 10 6 0 -1.561270 -0.209897 -0.138846 11 6 0 -0.886743 -1.562352 0.256220 12 6 0 -1.438023 0.801597 1.025498 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805339 -2.513840 -0.940647 15 6 0 0.478388 -1.383435 0.866266 16 6 0 -3.968976 -0.907367 0.461947 17 6 0 -3.519366 -0.242653 -1.770085 18 6 0 2.652129 -0.968648 1.055297 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851022 -0.456749 -2.113535 21 6 0 -3.121961 2.659734 1.390062 22 6 0 2.404188 -1.316182 2.361070 23 6 0 -5.722445 -0.899759 -1.130604 24 6 0 3.948813 -0.565556 0.491505 25 6 0 -2.665492 3.762673 -0.326745 26 6 0 5.113879 -0.523060 1.273434 27 6 0 4.033627 -0.211655 -0.863698 28 6 0 6.325794 -0.139671 0.723544 29 6 0 5.240596 0.173365 -1.425479 30 6 0 6.396677 0.211804 -0.633145 31 6 0 7.644513 0.607700 -1.204981 32 1 0 -1.527093 -2.012027 1.021011 33 1 0 -0.380013 1.026580 1.182300 34 1 0 -1.859184 0.401372 1.947534 35 1 0 -0.152175 -2.100700 -1.710650 36 1 0 -1.796862 -2.678083 -1.370182 37 1 0 -0.403990 -3.479855 -0.623422 38 1 0 -1.072147 1.245332 -1.315333 39 1 0 -2.815613 0.095420 -2.522218 40 1 0 -5.989094 -1.482398 0.935031 41 1 0 -5.210910 -0.286363 -3.121921 42 1 0 -3.535363 2.283111 2.315334 43 1 0 3.087300 -1.361176 3.197144 44 1 0 -2.679779 4.528951 -1.089789 45 1 0 5.081108 -0.792655 2.323762 46 1 0 3.135077 -0.242927 -1.469313 47 1 0 7.219518 -0.111027 1.337605 48 1 0 5.294177 0.445102 -2.474395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076026 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130624 4.811778 7 N 5.930790 4.755718 6.548565 2.772506 1.351440 8 N 7.156591 5.002024 6.401235 4.786121 2.189804 9 N 9.352697 12.862532 15.805360 9.564628 11.110852 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919234 14 C 3.916136 4.081973 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229510 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260414 9.980051 4.400989 5.660014 19 C 6.536680 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661237 21 C 5.959378 3.843695 6.111042 4.205487 1.342028 22 C 1.711999 6.008901 10.154258 5.140562 5.872924 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641458 11.141178 5.200956 6.618795 25 C 7.072922 5.395923 6.623949 4.017275 2.090252 26 C 4.702432 8.717190 12.437716 6.551444 7.703857 27 C 4.977163 8.087449 11.095534 4.948525 6.753655 28 C 6.077530 9.996653 13.545172 7.479563 8.732919 29 C 6.294673 9.450576 12.318245 6.117523 7.903747 30 C 6.767082 10.331812 13.496292 7.297486 8.827126 31 C 8.191656 11.723309 14.757308 8.524139 10.067355 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416387 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944292 6.934453 2.537802 5.198534 36 H 4.784362 3.888800 5.444046 3.110439 5.176051 37 H 3.821340 4.585815 7.064996 3.851770 5.940621 38 H 5.208339 4.606877 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851490 40 H 6.938204 2.570359 2.609892 5.841444 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453939 42 H 5.866899 3.475091 6.139309 4.881647 2.131621 43 H 2.446120 6.819312 11.113508 6.186138 6.699473 44 H 8.006089 6.396805 7.120194 4.610774 3.131544 45 H 4.433167 8.677551 12.667174 7.033012 7.910394 46 H 4.909701 7.483635 10.182675 4.049378 6.146644 47 H 6.775565 10.845062 14.532600 8.508737 9.613650 48 H 7.118542 9.938484 12.445933 6.288317 8.242826 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613534 10.717246 12.703913 0.000000 10 C 3.235759 2.974539 4.501498 10.398829 0.000000 11 C 2.497218 4.452118 5.944569 10.053843 1.562113 12 C 3.587860 2.428953 3.609079 10.453263 1.547258 13 C 4.676124 3.424841 4.416673 11.841366 1.535096 14 C 3.026082 5.383556 7.029982 10.099537 2.553912 15 C 1.299024 4.887170 6.495369 8.873520 2.558837 16 C 5.525187 4.317743 4.702919 12.939636 2.577686 17 C 5.504703 3.703666 4.731849 12.236853 2.548755 18 C 1.377609 5.989349 7.754165 6.865816 4.444594 19 C 6.855668 5.240288 5.255604 14.236370 3.867901 20 C 6.839788 4.733215 5.278863 13.589984 3.844841 21 C 6.058006 2.198941 1.324467 12.295994 3.606675 22 C 2.315168 6.471079 7.940671 7.774630 4.816462 23 C 7.399788 5.388327 5.502389 14.509185 4.332998 24 C 2.454815 6.710199 8.605043 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844257 9.621059 4.833157 6.830096 27 C 2.830747 6.577567 8.655450 4.833741 5.641656 28 C 4.880646 8.714317 10.557648 3.511186 7.934382 29 C 4.216400 7.588711 9.681960 3.511445 6.933087 30 C 5.073935 8.604445 10.590351 2.591977 7.984427 31 C 6.468496 9.740327 11.731532 1.163402 9.303309 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968546 2.734478 4.159904 9.480704 2.160943 34 H 4.072870 3.303541 3.919839 11.137303 2.194398 35 H 2.799425 5.293258 7.178471 9.319615 2.833946 36 H 4.064483 5.510463 6.986896 11.066669 2.768326 37 H 3.257146 6.387246 7.988576 10.134798 3.502389 38 H 3.792946 1.917716 4.052221 9.744479 1.934181 39 H 5.279602 3.545943 4.959975 11.538152 2.710545 40 H 7.586466 6.078223 5.814308 15.074069 4.730549 41 H 7.581754 5.306503 5.862134 14.000328 4.714282 42 H 6.411558 3.228129 2.153178 12.902070 4.016856 43 H 3.359286 7.332862 8.684283 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912030 4.961052 45 H 4.111187 8.215475 9.827828 5.633539 7.108110 46 H 2.449407 5.889143 8.048919 5.652403 4.881282 47 H 5.847215 9.637165 11.398204 3.494347 8.904601 48 H 4.844644 7.766215 9.923091 3.495020 7.271930 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583213 7.054537 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689066 8.337982 6.625896 4.732209 27 C 5.223853 5.876622 7.086705 5.359250 4.123780 28 C 7.366349 7.826494 9.445894 7.698004 5.979922 29 C 6.586737 7.141843 8.356898 6.633963 5.509478 30 C 7.548960 8.030036 9.459899 7.706667 6.310242 31 C 8.923372 9.354416 10.760410 9.011874 7.720624 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408211 5.626149 43 H 4.947982 5.465545 7.199423 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362579 6.835656 8.595072 6.947596 4.863984 46 H 4.570928 5.313037 6.256333 4.578582 3.716677 47 H 8.305854 8.711103 10.422614 8.681145 6.876337 48 H 7.049107 7.595977 8.616043 6.950670 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309096 6.827690 4.543821 4.997730 22 C 6.662659 7.301191 1.373789 8.015527 8.567309 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809786 1.470284 9.276027 9.177972 25 C 4.912269 4.342231 7.250692 5.585236 5.076680 26 C 9.127128 9.158305 2.511244 10.494079 10.524980 27 C 8.141438 7.607246 2.482764 9.440190 8.975475 28 C 10.326669 10.156572 3.780619 11.685542 11.535630 29 C 9.462906 8.776603 3.762793 10.744858 10.134654 30 C 10.483250 9.991349 4.273867 11.805498 11.364385 31 C 11.829929 11.210470 5.702423 13.137651 12.573660 32 H 2.737813 3.858763 4.307634 3.969726 4.826258 33 H 4.140014 4.492557 3.631934 5.471890 5.749149 34 H 2.893266 4.122094 4.798436 4.169408 5.116614 35 H 4.551065 3.846277 4.098308 5.569256 4.994402 36 H 3.348165 3.009694 5.347769 4.130164 3.848999 37 H 4.528227 4.636796 4.296990 5.490220 5.579937 38 H 4.022991 2.899962 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715133 4.803164 7.102583 4.405545 5.371468 43 H 7.581443 8.341012 2.220576 8.923358 9.593657 44 H 5.798575 4.892435 7.953253 6.368210 5.533494 45 H 9.240321 9.540976 2.745890 10.611598 10.883457 46 H 7.391808 6.661237 2.670874 8.643309 8.014894 47 H 11.250926 11.180281 4.655777 12.619517 12.558974 48 H 9.811080 8.868348 4.630101 11.037155 10.191596 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078018 8.854794 0.000000 24 C 7.823411 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946832 0.000000 26 C 8.830224 3.025627 11.106179 1.403779 9.024782 27 C 8.032854 3.778118 9.783950 1.403216 7.807803 28 C 9.876285 4.409610 12.213749 2.425955 9.857718 29 C 9.167424 4.960032 11.019384 2.426837 8.751946 30 C 10.034451 5.219198 12.180154 2.803776 9.737836 31 C 11.263306 6.624126 13.451897 4.232350 10.817641 32 H 4.950269 4.211286 4.844333 5.688427 6.038175 33 H 3.198225 3.824893 6.132038 4.663779 3.871284 34 H 2.646806 4.614905 5.108097 6.065295 4.137732 35 H 6.410599 4.871280 5.727707 4.901455 6.527718 36 H 6.153627 5.781508 4.316253 6.398549 6.582296 37 H 7.009710 4.634063 5.932967 5.355660 7.593195 38 H 3.677150 5.671173 5.124531 5.635071 3.138958 39 H 4.687802 7.285976 3.372928 7.434842 4.276842 40 H 5.058138 8.515186 2.162733 9.989961 6.336338 41 H 5.779375 9.439991 2.145523 9.850651 5.539571 42 H 1.081145 6.945161 5.175758 8.213047 3.150613 43 H 7.614998 1.080595 9.826186 2.948846 8.471496 44 H 3.136743 8.480609 6.223374 8.508392 1.081491 45 H 8.948806 2.727888 11.342878 2.165832 9.369419 46 H 7.466726 4.044492 8.888299 2.147339 7.141211 47 H 10.706357 5.068262 13.198810 3.408811 10.746583 48 H 9.522080 5.902193 11.179463 3.409985 8.886788 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708987 5.019915 6.821909 6.254577 7.062805 34 H 7.066300 6.557747 8.293657 7.863592 8.651883 35 H 6.255000 4.669770 7.192705 5.859580 7.028239 36 H 7.706566 6.350936 8.763832 7.593394 8.719446 37 H 6.541221 5.516458 7.632898 6.771312 7.738056 38 H 6.935117 5.328763 7.797742 6.404059 7.570792 39 H 8.812850 7.053869 9.703379 8.130893 9.404702 40 H 11.149477 10.261829 12.389677 11.593942 12.599079 41 H 11.223922 9.516649 12.161605 10.598266 11.881845 42 H 9.152570 8.580192 10.278428 9.770474 10.565474 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583775 8.221574 10.304589 9.045228 10.061229 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382576 3.251913 0.000000 34 H 10.015048 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266257 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045702 2.473871 4.854808 4.877635 1.774132 38 H 8.740648 4.034336 2.600976 3.460924 3.492643 39 H 10.555178 4.319269 4.530194 4.581161 3.546194 40 H 13.957915 4.494146 6.149626 4.650795 6.438288 41 H 13.028273 5.806230 6.602098 6.116078 5.556465 42 H 11.840154 4.914939 3.580345 2.546722 6.846335 43 H 6.635010 5.143130 4.667251 5.397760 5.926848 44 H 11.044478 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844878 5.868253 7.052298 6.736075 46 H 4.596569 5.573802 4.582419 6.085443 3.783595 47 H 2.676179 8.956408 7.685775 9.113584 8.221467 48 H 2.676178 8.048918 6.775394 8.409872 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822092 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187040 4.508454 5.357792 4.701604 43 H 6.815405 5.592373 6.667633 8.347284 9.354827 44 H 7.266327 8.338926 3.662991 4.661169 7.154563 45 H 8.031595 6.781831 7.433636 9.307545 11.178268 46 H 5.501258 4.870137 4.465351 6.052586 9.516704 47 H 9.757920 8.562272 8.810761 10.753823 13.285712 48 H 7.826648 7.162437 6.520267 8.117467 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807188 4.167815 9.291426 0.000000 45 H 11.654931 9.148988 2.249729 10.010154 0.000000 46 H 8.508143 8.074602 4.798811 7.531760 4.298448 47 H 13.207333 11.061434 4.700636 11.199006 2.451514 48 H 10.550411 10.211785 6.348173 9.065260 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115777185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003154 -0.000002108 2 9 0.000000295 -0.000002323 -0.000000752 3 9 -0.000000185 0.000001412 -0.000000220 4 8 -0.000000244 0.000001489 0.000000623 5 7 0.000000007 -0.000000995 0.000002910 6 7 0.000000051 -0.000000276 -0.000001362 7 7 -0.000000221 0.000000307 0.000003914 8 7 -0.000000126 -0.000001059 0.000005256 9 7 -0.000000292 0.000002430 -0.000000024 10 6 -0.000000033 0.000000076 0.000000107 11 6 0.000000122 -0.000000394 -0.000001673 12 6 0.000000094 -0.000001300 0.000001316 13 6 -0.000000071 0.000000400 -0.000000004 14 6 -0.000000022 0.000001100 -0.000002846 15 6 0.000000162 -0.000001032 -0.000001680 16 6 0.000000149 -0.000000755 -0.000000497 17 6 -0.000000202 0.000001987 0.000000415 18 6 0.000000221 -0.000001182 -0.000001473 19 6 0.000000088 -0.000000487 -0.000000481 20 6 -0.000000283 0.000002352 0.000000253 21 6 0.000000188 -0.000001990 0.000003819 22 6 0.000000416 -0.000002802 -0.000001846 23 6 -0.000000131 0.000001077 -0.000000110 24 6 0.000000101 -0.000000438 -0.000001173 25 6 -0.000000202 0.000000277 0.000005061 26 6 0.000000204 -0.000001349 -0.000001300 27 6 -0.000000119 0.000001218 -0.000000710 28 6 0.000000126 -0.000000607 -0.000001024 29 6 -0.000000211 0.000001980 -0.000000447 30 6 -0.000000108 0.000001045 -0.000000548 31 6 -0.000000219 0.000001818 -0.000000269 32 1 0.000000262 -0.000001353 -0.000002138 33 1 0.000000112 -0.000001503 0.000001435 34 1 0.000000283 -0.000002494 0.000000864 35 1 -0.000000159 0.000002066 -0.000002444 36 1 -0.000000072 0.000001573 -0.000002911 37 1 0.000000074 0.000000717 -0.000004108 38 1 -0.000000246 0.000001527 0.000001790 39 1 -0.000000384 0.000002950 0.000000647 40 1 0.000000205 -0.000001458 -0.000000823 41 1 -0.000000456 0.000003569 0.000000528 42 1 0.000000226 -0.000003032 0.000003441 43 1 0.000000542 -0.000003809 -0.000002011 44 1 -0.000000385 0.000001207 0.000006079 45 1 0.000000373 -0.000002654 -0.000001608 46 1 -0.000000212 0.000001937 -0.000000653 47 1 0.000000201 -0.000001338 -0.000001099 48 1 -0.000000386 0.000003269 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 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 0.000000019 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 38 DE= -4.68D-11 DEPred=-4.39D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00212 0.00316 0.00343 0.00456 Eigenvalues --- 0.00544 0.00983 0.01220 0.01340 0.01496 Eigenvalues --- 0.01786 0.01797 0.01889 0.02055 0.02062 Eigenvalues --- 0.02126 0.02131 0.02150 0.02162 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02461 Eigenvalues --- 0.02506 0.02588 0.02940 0.03243 0.03815 Eigenvalues --- 0.04745 0.04891 0.05191 0.05567 0.05596 Eigenvalues --- 0.05605 0.05670 0.05866 0.06044 0.06448 Eigenvalues --- 0.07018 0.07888 0.08911 0.09336 0.12340 Eigenvalues --- 0.14254 0.15132 0.15429 0.15912 0.15996 Eigenvalues --- 0.16001 0.16004 0.16008 0.16012 0.16017 Eigenvalues --- 0.16066 0.16095 0.16283 0.16414 0.17292 Eigenvalues --- 0.17862 0.18591 0.19669 0.21390 0.21973 Eigenvalues --- 0.22515 0.22730 0.23173 0.23657 0.23950 Eigenvalues --- 0.24091 0.24556 0.24623 0.24942 0.25008 Eigenvalues --- 0.25070 0.25539 0.25856 0.26240 0.26515 Eigenvalues --- 0.27831 0.28433 0.29280 0.30723 0.31401 Eigenvalues --- 0.32055 0.32575 0.33841 0.34425 0.34446 Eigenvalues --- 0.34506 0.34537 0.34755 0.34893 0.35179 Eigenvalues --- 0.35401 0.35421 0.35431 0.35485 0.35509 Eigenvalues --- 0.35571 0.35642 0.35854 0.36001 0.36174 Eigenvalues --- 0.37223 0.41004 0.41660 0.41860 0.42449 Eigenvalues --- 0.42693 0.43229 0.44380 0.45637 0.45718 Eigenvalues --- 0.46531 0.46881 0.47166 0.47522 0.47578 Eigenvalues --- 0.47785 0.48495 0.49545 0.50698 0.51843 Eigenvalues --- 0.52773 0.53887 0.55265 0.56539 0.60717 Eigenvalues --- 0.63974 0.65135 1.25717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.29574436D-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: 0.66595 0.33405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.229752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714666 2.562755 2 9 0 -3.569174 -1.142513 1.732024 3 9 0 -7.010380 -1.112132 -1.438035 4 8 0 -0.873536 0.290061 -1.258580 5 7 0 -2.130555 2.040721 0.730550 6 7 0 1.550235 -1.017782 0.229940 7 7 0 -1.823203 2.743064 -0.382392 8 7 0 -3.484580 3.761606 0.750842 9 7 0 8.660756 0.930118 -1.670606 10 6 0 -1.561270 -0.209894 -0.138843 11 6 0 -0.886742 -1.562348 0.256223 12 6 0 -1.438028 0.801599 1.025503 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805336 -2.513835 -0.940644 15 6 0 0.478389 -1.383429 0.866269 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519363 -0.242651 -1.770085 18 6 0 2.652131 -0.968643 1.055298 19 6 0 -5.304182 -1.134729 0.170914 20 6 0 -4.851018 -0.456750 -2.113539 21 6 0 -3.121973 2.659731 1.390063 22 6 0 2.404190 -1.316172 2.361073 23 6 0 -5.722442 -0.899764 -1.130610 24 6 0 3.948816 -0.565555 0.491504 25 6 0 -2.665499 3.762674 -0.326741 26 6 0 5.113882 -0.523064 1.273431 27 6 0 4.033628 -0.211654 -0.863699 28 6 0 6.325798 -0.139679 0.723539 29 6 0 5.240598 0.173362 -1.425482 30 6 0 6.396680 0.211796 -0.633149 31 6 0 7.644517 0.607687 -1.204987 32 1 0 -1.527091 -2.012024 1.021014 33 1 0 -0.380018 1.026584 1.182307 34 1 0 -1.859191 0.401372 1.947537 35 1 0 -0.152173 -2.100695 -1.710647 36 1 0 -1.796859 -2.678081 -1.370178 37 1 0 -0.403985 -3.479850 -0.623419 38 1 0 -1.072147 1.245338 -1.315327 39 1 0 -2.815610 0.095425 -2.522216 40 1 0 -5.989093 -1.482406 0.935023 41 1 0 -5.210904 -0.286362 -3.121925 42 1 0 -3.535377 2.283105 2.315332 43 1 0 3.087302 -1.361163 3.197146 44 1 0 -2.679786 4.528954 -1.089783 45 1 0 5.081112 -0.792659 2.323759 46 1 0 3.135078 -0.242923 -1.469313 47 1 0 7.219523 -0.111038 1.337600 48 1 0 5.294179 0.445098 -2.474398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076022 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811784 7 N 5.930785 4.755720 6.548567 2.772507 1.351440 8 N 7.156587 5.002024 6.401232 4.786121 2.189804 9 N 9.352697 12.862538 15.805359 9.564630 11.110867 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672691 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916138 4.081970 6.380810 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400988 5.660019 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959376 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140559 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641462 11.141178 5.200956 6.618804 25 C 7.072917 5.395924 6.623949 4.017275 2.090252 26 C 4.702432 8.717196 12.437717 6.551444 7.703868 27 C 4.977163 8.087452 11.095533 4.948526 6.753664 28 C 6.077530 9.996659 13.545173 7.479564 8.732931 29 C 6.294673 9.450580 12.318244 6.117525 7.903758 30 C 6.767082 10.331817 13.496292 7.297488 8.827139 31 C 8.191656 11.723315 14.757307 8.524141 10.067369 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271141 3.895880 7.443252 2.596912 2.072905 34 H 3.416385 2.313886 6.347247 3.356052 2.059650 35 H 4.384925 4.944289 6.934449 2.537803 5.198535 36 H 4.784364 3.888796 5.444043 3.110442 5.176051 37 H 3.821344 4.585813 7.064994 3.851770 5.940621 38 H 5.208334 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841444 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866898 3.475089 6.139304 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186135 6.699473 44 H 8.006083 6.396807 7.120195 4.610774 3.131544 45 H 4.433167 8.677557 12.667176 7.033012 7.910404 46 H 4.909701 7.483637 10.182673 4.049378 6.146651 47 H 6.775564 10.845068 14.532601 8.508739 9.613664 48 H 7.118542 9.938487 12.445931 6.288319 8.242838 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717260 12.703933 0.000000 10 C 3.235761 2.974539 4.501497 10.398834 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587866 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424842 4.416671 11.841368 1.535096 14 C 3.026079 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525188 4.317744 4.702918 12.939640 2.577686 17 C 5.504702 3.703667 4.731846 12.236853 2.548755 18 C 1.377609 5.989351 7.754171 6.865816 4.444595 19 C 6.855669 5.240291 5.255603 14.236372 3.867901 20 C 6.839787 4.733217 5.278859 13.589982 3.844841 21 C 6.058012 2.198941 1.324467 12.296013 3.606674 22 C 2.315168 6.471077 7.940672 7.774630 4.816462 23 C 7.399787 5.388329 5.502386 14.509185 4.332998 24 C 2.454815 6.710205 8.605054 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752166 4.127460 26 C 3.746092 7.844264 9.621073 4.833157 6.830099 27 C 2.830747 6.577574 8.655460 4.833741 5.641658 28 C 4.880646 8.714327 10.557664 3.511186 7.934386 29 C 4.216400 7.588721 9.681974 3.511445 6.933090 30 C 5.073935 8.604456 10.590367 2.591977 7.984431 31 C 6.468496 9.740340 11.731550 1.163402 9.303313 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480718 2.160943 34 H 4.072876 3.303541 3.919839 11.137316 2.194398 35 H 2.799423 5.293260 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986895 11.066665 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792947 1.917717 4.052221 9.744485 1.934181 39 H 5.279601 3.545943 4.959971 11.538150 2.710545 40 H 7.586467 6.078225 5.814307 15.074072 4.730549 41 H 7.581752 5.306504 5.862130 14.000325 4.714281 42 H 6.411565 3.228129 2.153178 12.902090 4.016854 43 H 3.359286 7.332859 8.684284 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912047 4.961053 45 H 4.111186 8.215482 9.827841 5.633539 7.108113 46 H 2.449407 5.889148 8.048926 5.652403 4.881283 47 H 5.847215 9.637176 11.398223 3.494347 8.904605 48 H 4.844644 7.766225 9.923104 3.495020 7.271933 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583220 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689075 8.337984 6.625892 4.732209 27 C 5.223853 5.876630 7.086706 5.359248 4.123780 28 C 7.366349 7.826505 9.445896 7.698000 5.979922 29 C 6.586737 7.141852 8.356899 6.633960 5.509478 30 C 7.548960 8.030046 9.459901 7.706663 6.310242 31 C 8.923372 9.354427 10.760412 9.011870 7.720624 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362578 6.835665 8.595075 6.947593 4.863984 46 H 4.570929 5.313043 6.256333 4.578580 3.716677 47 H 8.305854 8.711114 10.422617 8.681140 6.876337 48 H 7.049107 7.595986 8.616044 6.950667 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827697 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809785 1.470284 9.276029 9.177971 25 C 4.912270 4.342230 7.250695 5.585237 5.076680 26 C 9.127131 9.158305 2.511244 10.494082 10.524980 27 C 8.141439 7.607245 2.482764 9.440191 8.975473 28 C 10.326672 10.156572 3.780618 11.685545 11.535630 29 C 9.462908 8.776602 3.762793 10.744858 10.134652 30 C 10.483253 9.991349 4.273867 11.805500 11.364384 31 C 11.829932 11.210470 5.702423 13.137654 12.573659 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631940 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569252 4.994399 36 H 3.348161 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803159 7.102591 4.405541 5.371463 43 H 7.581446 8.341012 2.220576 8.923360 9.593657 44 H 5.798577 4.892435 7.953256 6.368212 5.533495 45 H 9.240325 9.540977 2.745890 10.611602 10.883458 46 H 7.391809 6.661235 2.670874 8.643308 8.014891 47 H 11.250931 11.180282 4.655777 12.619521 12.558974 48 H 9.811082 8.868347 4.630101 11.037155 10.191593 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823422 2.538618 9.812043 0.000000 25 C 2.090996 7.662947 5.632889 7.946839 0.000000 26 C 8.830237 3.025627 11.106181 1.403779 9.024792 27 C 8.032865 3.778118 9.783949 1.403216 7.807811 28 C 9.876301 4.409610 12.213750 2.425955 9.857731 29 C 9.167438 4.960032 11.019383 2.426837 8.751958 30 C 10.034467 5.219198 12.180154 2.803776 9.737849 31 C 11.263324 6.624126 13.451898 4.232350 10.817657 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663788 3.871284 34 H 2.646806 4.614909 5.108097 6.065304 4.137732 35 H 6.410598 4.871280 5.727703 4.901452 6.527718 36 H 6.153625 5.781508 4.316249 6.398547 6.582296 37 H 7.009709 4.634063 5.932965 5.355655 7.593195 38 H 3.677150 5.671170 5.124532 5.635072 3.138958 39 H 4.687798 7.285974 3.372928 7.434841 4.276840 40 H 5.058137 8.515189 2.162733 9.989963 6.336339 41 H 5.779371 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945166 5.175754 8.213060 3.150613 43 H 7.615001 1.080595 9.826187 2.948846 8.471494 44 H 3.136743 8.480607 6.223375 8.508398 1.081491 45 H 8.948820 2.727887 11.342880 2.165832 9.369428 46 H 7.466734 4.044492 8.888297 2.147339 7.141217 47 H 10.706375 5.068262 13.198811 3.408811 10.746597 48 H 9.522093 5.902193 11.179462 3.409985 8.886800 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019925 6.821921 6.254589 7.062818 34 H 7.066311 6.557756 8.293669 7.863602 8.651894 35 H 6.254997 4.669768 7.192702 5.859576 7.028235 36 H 7.706563 6.350934 8.763829 7.593391 8.719443 37 H 6.541215 5.516453 7.632891 6.771306 7.738048 38 H 6.935119 5.328765 7.797746 6.404063 7.570796 39 H 8.812849 7.053867 9.703378 8.130891 9.404701 40 H 11.149481 10.261830 12.389681 11.593943 12.599082 41 H 11.223921 9.516646 12.161604 10.598263 11.881842 42 H 9.152586 8.580204 10.278446 9.770488 10.565492 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583784 8.221581 10.304601 9.045239 10.061242 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382590 3.251912 0.000000 34 H 10.015060 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740653 4.034336 2.600976 3.460924 3.492644 39 H 10.555177 4.319271 4.530194 4.581161 3.546192 40 H 13.957918 4.494147 6.149626 4.650796 6.438283 41 H 13.028271 5.806232 6.602098 6.116077 5.556462 42 H 11.840173 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667250 5.397763 5.926849 44 H 11.044493 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844877 5.868262 7.052308 6.736072 46 H 4.596569 5.573802 4.582427 6.085450 3.783593 47 H 2.676179 8.956407 7.685788 9.113596 8.221463 48 H 2.676178 8.048918 6.775406 8.409882 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187038 4.508453 5.357787 4.701601 43 H 6.815405 5.592373 6.667629 8.347282 9.354830 44 H 7.266328 8.338927 3.662991 4.661168 7.154565 45 H 8.031592 6.781825 7.433638 9.307544 11.178273 46 H 5.501257 4.870133 4.465353 6.052584 9.516704 47 H 9.757916 8.562264 8.810765 10.753823 13.285717 48 H 7.826645 7.162431 6.520271 8.117464 11.943687 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807188 4.167815 9.291423 0.000000 45 H 11.654930 9.149004 2.249729 10.010163 0.000000 46 H 8.508139 8.074610 4.798811 7.531765 4.298448 47 H 13.207332 11.061454 4.700636 11.199019 2.451514 48 H 10.550407 10.211799 6.348173 9.065271 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114055058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003174 -0.000002145 2 9 0.000000296 -0.000002321 -0.000000751 3 9 -0.000000235 0.000001408 -0.000000231 4 8 -0.000000233 0.000001516 0.000000606 5 7 -0.000000066 -0.000000943 0.000002954 6 7 0.000000027 -0.000000264 -0.000001353 7 7 -0.000000229 0.000000181 0.000003983 8 7 -0.000000149 -0.000001005 0.000005302 9 7 -0.000000333 0.000002435 -0.000000004 10 6 -0.000000105 0.000000042 0.000000165 11 6 0.000000100 -0.000000345 -0.000001655 12 6 0.000000067 -0.000001252 0.000001312 13 6 -0.000000140 0.000000383 -0.000000039 14 6 -0.000000021 0.000001095 -0.000002851 15 6 0.000000177 -0.000001057 -0.000001664 16 6 0.000000183 -0.000000720 -0.000000595 17 6 -0.000000114 0.000001968 0.000000538 18 6 0.000000245 -0.000001189 -0.000001472 19 6 0.000000131 -0.000000486 -0.000000425 20 6 -0.000000287 0.000002360 0.000000210 21 6 0.000000348 -0.000002134 0.000003775 22 6 0.000000417 -0.000002804 -0.000001840 23 6 -0.000000117 0.000001083 -0.000000083 24 6 0.000000108 -0.000000441 -0.000001181 25 6 -0.000000223 0.000000345 0.000004992 26 6 0.000000180 -0.000001356 -0.000001302 27 6 -0.000000133 0.000001213 -0.000000714 28 6 0.000000104 -0.000000637 -0.000000904 29 6 -0.000000315 0.000001966 -0.000000493 30 6 -0.000000161 0.000001041 -0.000000526 31 6 -0.000000028 0.000001862 -0.000000357 32 1 0.000000282 -0.000001352 -0.000002153 33 1 0.000000094 -0.000001506 0.000001434 34 1 0.000000308 -0.000002481 0.000000839 35 1 -0.000000159 0.000002061 -0.000002444 36 1 -0.000000061 0.000001573 -0.000002908 37 1 0.000000072 0.000000715 -0.000004110 38 1 -0.000000233 0.000001514 0.000001777 39 1 -0.000000399 0.000002939 0.000000632 40 1 0.000000195 -0.000001454 -0.000000825 41 1 -0.000000467 0.000003570 0.000000509 42 1 0.000000229 -0.000003001 0.000003433 43 1 0.000000536 -0.000003811 -0.000002009 44 1 -0.000000389 0.000001217 0.000006066 45 1 0.000000394 -0.000002638 -0.000001611 46 1 -0.000000199 0.000001928 -0.000000649 47 1 0.000000216 -0.000001322 -0.000001093 48 1 -0.000000375 0.000003276 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000036 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 39 DE= 6.37D-12 DEPred=-1.23D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00223 0.00300 0.00344 0.00456 Eigenvalues --- 0.00540 0.00985 0.01224 0.01344 0.01495 Eigenvalues --- 0.01781 0.01797 0.01892 0.02054 0.02062 Eigenvalues --- 0.02126 0.02132 0.02149 0.02162 0.02172 Eigenvalues --- 0.02175 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02505 0.02603 0.02946 0.03248 0.03819 Eigenvalues --- 0.04746 0.04890 0.05190 0.05577 0.05600 Eigenvalues --- 0.05616 0.05670 0.05875 0.06048 0.06456 Eigenvalues --- 0.07028 0.07900 0.08895 0.09333 0.12344 Eigenvalues --- 0.14145 0.15104 0.15400 0.15909 0.15996 Eigenvalues --- 0.16001 0.16004 0.16008 0.16012 0.16017 Eigenvalues --- 0.16066 0.16095 0.16280 0.16420 0.17297 Eigenvalues --- 0.17847 0.18585 0.19688 0.21265 0.21957 Eigenvalues --- 0.22500 0.22728 0.23213 0.23678 0.23960 Eigenvalues --- 0.24095 0.24535 0.24627 0.24944 0.25009 Eigenvalues --- 0.25078 0.25549 0.25853 0.26224 0.26531 Eigenvalues --- 0.27834 0.28445 0.29279 0.30629 0.31442 Eigenvalues --- 0.31994 0.32582 0.33821 0.34430 0.34445 Eigenvalues --- 0.34511 0.34538 0.34762 0.34910 0.35187 Eigenvalues --- 0.35401 0.35422 0.35438 0.35485 0.35510 Eigenvalues --- 0.35557 0.35624 0.35858 0.35985 0.36198 Eigenvalues --- 0.37249 0.41052 0.41652 0.41835 0.42448 Eigenvalues --- 0.42672 0.43257 0.44274 0.45646 0.45746 Eigenvalues --- 0.46530 0.46882 0.47189 0.47525 0.47580 Eigenvalues --- 0.47803 0.48533 0.49543 0.50617 0.51863 Eigenvalues --- 0.52747 0.53898 0.55299 0.56527 0.60756 Eigenvalues --- 0.63908 0.65058 1.25768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.18919070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.68917351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 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0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.731210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714698 2.562748 2 9 0 -3.569170 -1.142498 1.732032 3 9 0 -7.010390 -1.112118 -1.438012 4 8 0 -0.873538 0.290042 -1.258593 5 7 0 -2.130536 2.040720 0.730535 6 7 0 1.550230 -1.017789 0.229940 7 7 0 -1.823189 2.743052 -0.382415 8 7 0 -3.484547 3.761615 0.750829 9 7 0 8.660741 0.930169 -1.670587 10 6 0 -1.561269 -0.209904 -0.138850 11 6 0 -0.886746 -1.562358 0.256219 12 6 0 -1.438015 0.801595 1.025489 13 6 0 -3.038201 -0.457646 -0.476214 14 6 0 -0.805343 -2.513849 -0.940645 15 6 0 0.478386 -1.383444 0.866266 16 6 0 -3.968976 -0.907362 0.461953 17 6 0 -3.519369 -0.242661 -1.770083 18 6 0 2.652127 -0.968657 1.055298 19 6 0 -5.304185 -1.134714 0.170930 20 6 0 -4.851027 -0.456753 -2.113529 21 6 0 -3.121942 2.659743 1.390053 22 6 0 2.404187 -1.316199 2.361069 23 6 0 -5.722450 -0.899755 -1.130594 24 6 0 3.948810 -0.565557 0.491508 25 6 0 -2.665477 3.762670 -0.326763 26 6 0 5.113878 -0.523078 1.273432 27 6 0 4.033618 -0.211632 -0.863689 28 6 0 6.325792 -0.139680 0.723545 29 6 0 5.240586 0.173397 -1.425468 30 6 0 6.396670 0.211820 -0.633137 31 6 0 7.644504 0.607725 -1.204971 32 1 0 -1.527096 -2.012031 1.021011 33 1 0 -0.380003 1.026575 1.182287 34 1 0 -1.859175 0.401376 1.947528 35 1 0 -0.152177 -2.100713 -1.710649 36 1 0 -1.796866 -2.678091 -1.370180 37 1 0 -0.403997 -3.479865 -0.623418 38 1 0 -1.072146 1.245319 -1.315346 39 1 0 -2.815617 0.095407 -2.522220 40 1 0 -5.989095 -1.482382 0.935044 41 1 0 -5.210916 -0.286370 -3.121915 42 1 0 -3.535340 2.283126 2.315329 43 1 0 3.087299 -1.361196 3.197142 44 1 0 -2.679765 4.528944 -1.089811 45 1 0 5.081112 -0.792693 2.323755 46 1 0 3.135066 -0.242892 -1.469302 47 1 0 7.219519 -0.111049 1.337603 48 1 0 5.294163 0.445154 -2.474379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753040 4.678899 0.000000 4 O 4.611105 4.273458 6.297555 0.000000 5 N 5.076036 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722109 3.130623 4.811768 7 N 5.930802 4.755716 6.548563 2.772505 1.351440 8 N 7.156601 5.002024 6.401239 4.786122 2.189804 9 N 9.352698 12.862523 15.805359 9.564620 11.110822 10 C 3.861582 2.898551 5.674040 1.405967 2.478952 11 C 2.833204 3.090261 6.369628 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919235 14 C 3.916131 4.081978 6.380818 2.822685 5.029222 15 C 1.749959 4.146121 7.839967 3.023785 4.306947 16 C 5.229510 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616213 3.612957 2.746965 3.660024 18 C 2.538004 6.260410 9.980050 4.400991 5.660007 19 C 6.536679 2.333962 2.345280 4.868686 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661239 21 C 5.959387 3.843696 6.111048 4.205488 1.342028 22 C 1.711999 6.008898 10.154257 5.140568 5.872926 23 C 7.497772 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641452 11.141178 5.200955 6.618781 25 C 7.072933 5.395922 6.623949 4.017275 2.090252 26 C 4.702433 8.717186 12.437716 6.551448 7.703852 27 C 4.977163 8.087439 11.095533 4.948515 6.753623 28 C 6.077530 9.996648 13.545173 7.479564 8.732907 29 C 6.294672 9.450566 12.318243 6.117512 7.903713 30 C 6.767082 10.331804 13.496292 7.297481 8.827101 31 C 8.191656 11.723300 14.757307 8.524132 10.067327 32 H 2.767172 2.330602 6.076442 3.305038 4.107713 33 H 3.271160 3.895880 7.443252 2.596912 2.072905 34 H 3.416394 2.313886 6.347249 3.356052 2.059650 35 H 4.384919 4.944297 6.934460 2.537800 5.198533 36 H 4.784358 3.888808 5.444052 3.110435 5.176052 37 H 3.821332 4.585821 7.064999 3.851768 5.940621 38 H 5.208349 4.606877 6.390251 0.977354 2.436900 39 H 6.469738 4.494320 4.497749 2.325147 3.851492 40 H 6.938202 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755741 5.453940 42 H 5.866906 3.475094 6.139318 4.881649 2.131621 43 H 2.446120 6.819308 11.113506 6.186145 6.699477 44 H 8.006101 6.396803 7.120192 4.610774 3.131545 45 H 4.433168 8.677550 12.667176 7.033021 7.910401 46 H 4.909700 7.483623 10.182673 4.049361 6.146603 47 H 6.775565 10.845057 14.532601 8.508741 9.613644 48 H 7.118542 9.938471 12.445930 6.288301 8.242782 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961538 2.254289 0.000000 9 N 7.613534 10.717216 12.703872 0.000000 10 C 3.235755 2.974538 4.501499 10.398820 0.000000 11 C 2.497218 4.452117 5.944570 10.053843 1.562113 12 C 3.587850 2.428952 3.609079 10.453240 1.547258 13 C 4.676122 3.424839 4.416676 11.841360 1.535096 14 C 3.026085 5.383553 7.029984 10.099546 2.553912 15 C 1.299024 4.887170 6.495368 8.873520 2.558837 16 C 5.525185 4.317741 4.702921 12.939629 2.577686 17 C 5.504703 3.703665 4.731853 12.236850 2.548754 18 C 1.377609 5.989345 7.754156 6.865816 4.444592 19 C 6.855667 5.240286 5.255608 14.236365 3.867901 20 C 6.839788 4.733214 5.278868 13.589982 3.844840 21 C 6.057994 2.198941 1.324467 12.295957 3.606676 22 C 2.315168 6.471085 7.940672 7.774630 4.816464 23 C 7.399788 5.388325 5.502393 14.509182 4.332998 24 C 2.454815 6.710187 8.605026 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752112 4.127460 26 C 3.746092 7.844256 9.621052 4.833157 6.830096 27 C 2.830747 6.577536 8.655413 4.833741 5.641645 28 C 4.880646 8.714309 10.557632 3.511186 7.934380 29 C 4.216399 7.588676 9.681917 3.511445 6.933075 30 C 5.073935 8.604422 10.590319 2.591977 7.984420 31 C 6.468496 9.740300 11.731494 1.163402 9.303300 32 H 3.329302 4.966699 6.102426 10.940442 2.143387 33 H 2.968533 2.734479 4.159904 9.480677 2.160942 34 H 4.072859 3.303540 3.919839 11.137279 2.194398 35 H 2.799429 5.293255 7.178472 9.319623 2.833946 36 H 4.064486 5.510460 6.986900 11.066677 2.768326 37 H 3.257153 6.387244 7.988578 10.134813 3.502389 38 H 3.792944 1.917715 4.052222 9.744465 1.934181 39 H 5.279603 3.545942 4.959980 11.538149 2.710545 40 H 7.586464 6.078220 5.814310 15.074064 4.730549 41 H 7.581755 5.306502 5.862140 14.000328 4.714281 42 H 6.411546 3.228129 2.153177 12.902031 4.016858 43 H 3.359286 7.332870 8.684286 7.746508 5.836395 44 H 7.099356 2.103222 2.150447 11.911992 4.961052 45 H 4.111187 8.215487 9.827835 5.633539 7.108114 46 H 2.449406 5.889099 8.048872 5.652403 4.881266 47 H 5.847215 9.637164 11.398195 3.494347 8.904601 48 H 4.844644 7.766168 9.923036 3.495020 7.271915 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815319 4.491008 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456898 5.914938 4.280830 2.221020 19 C 4.438911 4.407589 2.451918 4.834996 5.829536 20 C 4.749063 4.804741 2.442773 4.687735 6.175806 21 C 4.909971 2.534014 3.634291 6.129016 5.439125 22 C 3.914234 4.585994 6.197328 4.757811 2.438784 23 C 5.074084 5.089172 2.798011 5.178737 6.532363 24 C 4.942830 5.583200 7.054534 5.333749 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689061 8.337982 6.625896 4.732209 27 C 5.223853 5.876597 7.086698 5.359261 4.123780 28 C 7.366349 7.826484 9.445892 7.698006 5.979922 29 C 6.586737 7.141815 8.356890 6.633974 5.509478 30 C 7.548960 8.030016 9.459894 7.706674 6.310242 31 C 8.923372 9.354394 10.760404 9.011882 7.720624 32 H 1.094149 2.815040 2.634622 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828877 4.236820 3.133513 35 H 2.167484 4.190850 3.542970 1.090969 2.748195 36 H 2.172177 4.239838 2.696380 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787206 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147929 5.092844 3.427755 5.608335 6.468603 41 H 5.633684 5.711342 3.427793 5.397099 7.034012 42 H 5.103209 2.873568 3.943563 6.408215 5.626146 43 H 4.947982 5.465548 7.199424 5.796771 3.498558 44 H 6.490815 4.462014 5.036969 7.289489 6.982585 45 H 6.362579 6.835661 8.595076 6.947592 4.863985 46 H 4.570928 5.313003 6.256323 4.578597 3.716676 47 H 8.305854 8.711097 10.422614 8.681145 6.876338 48 H 7.049107 7.595943 8.616032 6.950685 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826215 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759378 1.391799 8.160933 2.425642 0.000000 21 C 3.781940 4.309101 6.827680 4.543825 4.997736 22 C 6.662657 7.301193 1.373789 8.015525 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809785 1.470284 9.276024 9.177973 25 C 4.912268 4.342232 7.250686 5.585235 5.076682 26 C 9.127126 9.158307 2.511244 10.494077 10.524982 27 C 8.141430 7.607242 2.482764 9.440185 8.975472 28 C 10.326665 10.156573 3.780619 11.685540 11.535632 29 C 9.462898 8.776598 3.762792 10.744852 10.134652 30 C 10.483244 9.991347 4.273867 11.805494 11.364384 31 C 11.829922 11.210467 5.702423 13.137647 12.573659 32 H 2.737813 3.858760 4.307634 3.969726 4.826256 33 H 4.140015 4.492557 3.631926 5.471890 5.749150 34 H 2.893267 4.122094 4.798427 4.169409 5.116615 35 H 4.551070 3.846280 4.098309 5.569262 4.994407 36 H 3.348172 3.009694 5.347771 4.130172 3.849001 37 H 4.528231 4.636796 4.296993 5.490224 5.579938 38 H 4.022991 2.899960 4.938810 5.077769 4.220674 39 H 3.352770 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929842 3.401649 1.084155 42 H 3.715139 4.803171 7.102571 4.405553 5.371476 43 H 7.581442 8.341014 2.220576 8.923355 9.593658 44 H 5.798574 4.892435 7.953250 6.368208 5.533494 45 H 9.240322 9.540981 2.745891 10.611599 10.883461 46 H 7.391799 6.661229 2.670874 8.643302 8.014889 47 H 11.250924 11.180284 4.655777 12.619516 12.558977 48 H 9.811070 8.868341 4.630101 11.037148 10.191591 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078023 8.854793 0.000000 24 C 7.823393 2.538618 9.812041 0.000000 25 C 2.090996 7.662953 5.632888 7.946818 0.000000 26 C 8.830214 3.025628 11.106180 1.403779 9.024779 27 C 8.032819 3.778118 9.783947 1.403216 7.807768 28 C 9.876268 4.409610 12.213749 2.425955 9.857707 29 C 9.167385 4.960032 11.019381 2.426837 8.751906 30 C 10.034420 5.219198 12.180152 2.803776 9.737808 31 C 11.263272 6.624126 13.451895 4.232351 10.817608 32 H 4.950272 4.211286 4.844332 5.688428 6.038177 33 H 3.198224 3.824896 6.132039 4.663763 3.871284 34 H 2.646806 4.614903 5.108098 6.065281 4.137732 35 H 6.410600 4.871278 5.727713 4.901458 6.527716 36 H 6.153632 5.781507 4.316258 6.398553 6.582295 37 H 7.009713 4.634060 5.932970 5.355668 7.593195 38 H 3.677151 5.671181 5.124529 5.635068 3.138958 39 H 4.687806 7.285979 3.372928 7.434843 4.276844 40 H 5.058141 8.515183 2.162733 9.989957 6.336337 41 H 5.779381 9.439993 2.145523 9.850653 5.539573 42 H 1.081145 6.945158 5.175767 8.213027 3.150613 43 H 7.614998 1.080595 9.826185 2.948847 8.471502 44 H 3.136743 8.480616 6.223373 8.508380 1.081491 45 H 8.948810 2.727888 11.342880 2.165832 9.369430 46 H 7.466682 4.044492 8.888294 2.147339 7.141164 47 H 10.706346 5.068263 13.198810 3.408811 10.746579 48 H 9.522030 5.902193 11.179458 3.409985 8.886734 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810525 6.141260 8.078492 7.520830 8.394509 33 H 5.708981 5.019883 6.821897 6.254544 7.062781 34 H 7.066292 6.557722 8.293645 7.863566 8.651863 35 H 6.255000 4.669781 7.192707 5.859591 7.028246 36 H 7.706566 6.350945 8.763834 7.593404 8.719452 37 H 6.541222 5.516476 7.632903 6.771331 7.738068 38 H 6.935120 5.328745 7.797742 6.404039 7.570781 39 H 8.812854 7.053865 9.703381 8.130888 9.404701 40 H 11.149475 10.261824 12.389674 11.593936 12.599074 41 H 11.223925 9.516648 12.161608 10.598265 11.881846 42 H 9.152558 8.580157 10.278409 9.770435 10.565443 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583774 8.221539 10.304580 9.045187 10.061202 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382551 3.251916 0.000000 34 H 10.015026 2.606385 1.778881 0.000000 35 H 8.269196 3.059450 4.266253 4.749373 0.000000 36 H 9.998168 2.496840 4.716687 4.527051 1.776031 37 H 9.045716 2.473870 4.854806 4.877636 1.774132 38 H 8.740635 4.034337 2.600977 3.460925 3.492641 39 H 10.555176 4.319266 4.530194 4.581162 3.546195 40 H 13.957910 4.494146 6.149626 4.650796 6.438294 41 H 13.028274 5.806227 6.602099 6.116079 5.556469 42 H 11.840118 4.914944 3.580343 2.546722 6.846337 43 H 6.635011 5.143130 4.667256 5.397759 5.926846 44 H 11.044445 6.969116 4.766333 5.189954 7.122254 45 H 4.580837 6.844877 5.868259 7.052299 6.736071 46 H 4.596570 5.573802 4.582377 6.085413 3.783612 47 H 2.676179 8.956408 7.685769 9.113575 8.221466 48 H 2.676178 8.048919 6.775354 8.409841 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990160 4.822090 0.000000 39 H 3.171331 4.712104 2.412164 0.000000 40 H 4.931385 6.132867 6.056484 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300573 42 H 6.420198 7.187044 4.508455 5.357798 4.701611 43 H 6.815403 5.592369 6.667642 8.347288 9.354823 44 H 7.266325 8.338925 3.662991 4.661170 7.154561 45 H 8.031592 6.781825 7.433648 9.307552 11.178267 46 H 5.501271 4.870163 4.465323 6.052579 9.516698 47 H 9.757920 8.562273 8.810764 10.753827 13.285710 48 H 7.826660 7.162462 6.520238 8.117459 11.943679 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485520 7.610390 0.000000 44 H 5.807188 4.167815 9.291434 0.000000 45 H 11.654936 9.148988 2.249730 10.010168 0.000000 46 H 8.508140 8.074560 4.798810 7.531713 4.298448 47 H 13.207337 11.061420 4.700637 11.199004 2.451514 48 H 10.550409 10.211737 6.348173 9.065203 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118695719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000474 -0.000003097 -0.000002011 2 9 0.000000349 -0.000002327 -0.000000753 3 9 -0.000000057 0.000001426 -0.000000186 4 8 -0.000000167 0.000001466 0.000000590 5 7 0.000000081 -0.000001038 0.000002819 6 7 0.000000152 -0.000000193 -0.000001402 7 7 -0.000000149 0.000000576 0.000003517 8 7 -0.000000032 -0.000001208 0.000005227 9 7 -0.000000241 0.000002434 -0.000000046 10 6 0.000000103 0.000000143 -0.000000024 11 6 0.000000148 -0.000000453 -0.000001690 12 6 0.000000152 -0.000001475 0.000001314 13 6 0.000000097 0.000000458 0.000000106 14 6 -0.000000025 0.000001107 -0.000002852 15 6 0.000000207 -0.000001068 -0.000001673 16 6 0.000000032 -0.000000841 -0.000000211 17 6 -0.000000436 0.000002013 0.000000074 18 6 0.000000160 -0.000001196 -0.000001467 19 6 -0.000000012 -0.000000491 -0.000000571 20 6 -0.000000278 0.000002334 0.000000336 21 6 -0.000000224 -0.000001639 0.000003987 22 6 0.000000390 -0.000002825 -0.000001892 23 6 -0.000000163 0.000001096 -0.000000211 24 6 0.000000078 -0.000000438 -0.000001164 25 6 -0.000000150 0.000000095 0.000005265 26 6 0.000000208 -0.000001350 -0.000001272 27 6 -0.000000108 0.000001218 -0.000000699 28 6 0.000000157 -0.000000577 -0.000001111 29 6 -0.000000108 0.000001993 -0.000000429 30 6 -0.000000086 0.000001047 -0.000000585 31 6 -0.000000387 0.000001781 -0.000000196 32 1 0.000000181 -0.000001353 -0.000002100 33 1 0.000000170 -0.000001505 0.000001429 34 1 0.000000222 -0.000002551 0.000000947 35 1 -0.000000156 0.000002079 -0.000002438 36 1 -0.000000108 0.000001573 -0.000002921 37 1 0.000000068 0.000000726 -0.000004086 38 1 -0.000000287 0.000001551 0.000001864 39 1 -0.000000369 0.000002952 0.000000664 40 1 0.000000221 -0.000001458 -0.000000818 41 1 -0.000000427 0.000003563 0.000000581 42 1 0.000000227 -0.000003082 0.000003468 43 1 0.000000533 -0.000003814 -0.000002026 44 1 -0.000000364 0.000001153 0.000006109 45 1 0.000000352 -0.000002647 -0.000001618 46 1 -0.000000225 0.000001926 -0.000000656 47 1 0.000000186 -0.000001333 -0.000001104 48 1 -0.000000390 0.000003247 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 40 DE= -3.50D-11 DEPred=-2.73D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00206 0.00305 0.00331 0.00457 Eigenvalues --- 0.00549 0.00984 0.01226 0.01343 0.01497 Eigenvalues --- 0.01788 0.01800 0.01892 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02149 0.02163 0.02172 Eigenvalues --- 0.02175 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02462 Eigenvalues --- 0.02506 0.02598 0.02944 0.03271 0.03819 Eigenvalues --- 0.04742 0.04899 0.05199 0.05582 0.05600 Eigenvalues --- 0.05636 0.05670 0.05882 0.06052 0.06472 Eigenvalues --- 0.07034 0.07909 0.08881 0.09338 0.12347 Eigenvalues --- 0.14100 0.15076 0.15432 0.15913 0.15997 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16018 Eigenvalues --- 0.16062 0.16095 0.16271 0.16420 0.17294 Eigenvalues --- 0.17874 0.18568 0.19705 0.21182 0.21954 Eigenvalues --- 0.22485 0.22734 0.23215 0.23692 0.23965 Eigenvalues --- 0.24090 0.24529 0.24639 0.24945 0.25012 Eigenvalues --- 0.25082 0.25559 0.25853 0.26214 0.26507 Eigenvalues --- 0.27842 0.28468 0.29297 0.30692 0.31564 Eigenvalues --- 0.31970 0.32614 0.33744 0.34436 0.34444 Eigenvalues --- 0.34513 0.34535 0.34764 0.34906 0.35199 Eigenvalues --- 0.35400 0.35422 0.35436 0.35483 0.35511 Eigenvalues --- 0.35561 0.35626 0.35859 0.35989 0.36219 Eigenvalues --- 0.37274 0.41066 0.41690 0.41863 0.42425 Eigenvalues --- 0.42691 0.43235 0.44287 0.45461 0.45768 Eigenvalues --- 0.46545 0.46872 0.47189 0.47518 0.47592 Eigenvalues --- 0.47759 0.48531 0.49585 0.50637 0.51850 Eigenvalues --- 0.52726 0.53830 0.55334 0.56548 0.60778 Eigenvalues --- 0.63865 0.64935 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.63725764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.93565335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 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2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 0.00001 0.00001 3.14020 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.169475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714629 2.562755 2 9 0 -3.569177 -1.142539 1.732010 3 9 0 -7.010371 -1.112144 -1.438062 4 8 0 -0.873536 0.290091 -1.258564 5 7 0 -2.130580 2.040719 0.730579 6 7 0 1.550241 -1.017774 0.229933 7 7 0 -1.823225 2.743079 -0.382351 8 7 0 -3.484621 3.761591 0.750882 9 7 0 8.660783 0.930042 -1.670626 10 6 0 -1.561273 -0.209881 -0.138837 11 6 0 -0.886736 -1.562335 0.256218 12 6 0 -1.438044 0.801600 1.025521 13 6 0 -3.038199 -0.457637 -0.476218 14 6 0 -0.805326 -2.513812 -0.940657 15 6 0 0.478394 -1.383412 0.866264 16 6 0 -3.968976 -0.907384 0.461932 17 6 0 -3.519359 -0.242632 -1.770087 18 6 0 2.652135 -0.968627 1.055293 19 6 0 -5.304179 -1.134749 0.170894 20 6 0 -4.851011 -0.456736 -2.113548 21 6 0 -3.122009 2.659712 1.390091 22 6 0 2.404191 -1.316139 2.361071 23 6 0 -5.722436 -0.899770 -1.130629 24 6 0 3.948823 -0.565553 0.491497 25 6 0 -2.665531 3.762681 -0.326694 26 6 0 5.113876 -0.522998 1.273441 27 6 0 4.033655 -0.211733 -0.863726 28 6 0 6.325797 -0.139633 0.723546 29 6 0 5.240630 0.173263 -1.425512 30 6 0 6.396698 0.211759 -0.633162 31 6 0 7.644540 0.607629 -1.205004 32 1 0 -1.527083 -2.012021 1.021005 33 1 0 -0.380038 1.026592 1.182333 34 1 0 -1.859209 0.401359 1.947549 35 1 0 -0.152166 -2.100661 -1.710657 36 1 0 -1.796848 -2.678059 -1.370192 37 1 0 -0.403970 -3.479827 -0.623440 38 1 0 -1.072154 1.245367 -1.315301 39 1 0 -2.815605 0.095460 -2.522211 40 1 0 -5.989091 -1.482441 0.934995 41 1 0 -5.210895 -0.286338 -3.121934 42 1 0 -3.535418 2.283069 2.315353 43 1 0 3.087302 -1.361125 3.197146 44 1 0 -2.679818 4.528970 -1.089727 45 1 0 5.081090 -0.792525 2.323786 46 1 0 3.135115 -0.243049 -1.469354 47 1 0 7.219511 -0.110942 1.337620 48 1 0 5.294225 0.444936 -2.474444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611079 4.273458 6.297557 0.000000 5 N 5.075998 3.633946 6.201283 2.932839 0.000000 6 N 2.562361 5.336688 8.722109 3.130628 4.811805 7 N 5.930759 4.755723 6.548569 2.772509 1.351440 8 N 7.156563 5.002025 6.401225 4.786120 2.189804 9 N 9.352697 12.862560 15.805368 9.564652 11.110936 10 C 3.861563 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672669 2.969938 6.386116 2.407769 1.449832 13 C 5.017671 2.372193 4.139042 2.420109 2.919232 14 C 3.916148 4.081961 6.380804 2.822692 5.029223 15 C 1.749960 4.146127 7.839968 3.023777 4.306952 16 C 5.229509 1.352123 3.591934 3.738422 3.484707 17 C 6.259419 3.616214 3.612957 2.746967 3.660018 18 C 2.538005 6.260425 9.980052 4.400985 5.660032 19 C 6.536683 2.333962 2.345280 4.868687 4.524222 20 C 7.405266 4.111173 2.355563 4.136309 4.661233 21 C 5.959353 3.843694 6.111031 4.205485 1.342028 22 C 1.711998 6.008908 10.154260 5.140548 5.872916 23 C 7.497774 3.590287 1.341042 4.994393 5.001200 24 C 3.979135 7.641474 11.141180 5.200961 6.618834 25 C 7.072891 5.395926 6.623948 4.017276 2.090252 26 C 4.702431 8.717197 12.437713 6.551433 7.703862 27 C 4.977165 8.087478 11.095544 4.948560 6.753750 28 C 6.077529 9.996666 13.545172 7.479560 8.732943 29 C 6.294673 9.450607 12.318256 6.117561 7.903850 30 C 6.767081 10.331835 13.496298 7.297504 8.827194 31 C 8.191656 11.723335 14.757315 8.524161 10.067433 32 H 2.767176 2.330596 6.076450 3.305039 4.107708 33 H 3.271113 3.895880 7.443251 2.596912 2.072905 34 H 3.416366 2.313886 6.347245 3.356052 2.059650 35 H 4.384933 4.944282 6.934439 2.537806 5.198537 36 H 4.784373 3.888783 5.444035 3.110448 5.176050 37 H 3.821363 4.585804 7.064989 3.851773 5.940621 38 H 5.208313 4.606878 6.390255 0.977354 2.436899 39 H 6.469727 4.494320 4.497749 2.325149 3.851485 40 H 6.938209 2.570360 2.609891 5.841444 5.229011 41 H 8.360955 5.195102 2.599133 4.755744 5.453934 42 H 5.866878 3.475086 6.139291 4.881644 2.131621 43 H 2.446120 6.819320 11.113512 6.186122 6.699462 44 H 8.006056 6.396810 7.120196 4.610776 3.131544 45 H 4.433164 8.677547 12.667165 7.032984 7.910358 46 H 4.909704 7.483672 10.182691 4.049440 6.146776 47 H 6.775562 10.845069 14.532596 8.508726 9.613654 48 H 7.118544 9.938522 12.445950 6.288372 8.242962 6 7 8 9 10 6 N 0.000000 7 N 5.089124 0.000000 8 N 6.961577 2.254290 0.000000 9 N 7.613535 10.717331 12.704024 0.000000 10 C 3.235769 2.974541 4.501495 10.398857 0.000000 11 C 2.497217 4.452119 5.944567 10.053845 1.562113 12 C 3.587887 2.428952 3.609079 10.453326 1.547258 13 C 4.676129 3.424844 4.416667 11.841387 1.535096 14 C 3.026071 5.383560 7.029979 10.099515 2.553912 15 C 1.299024 4.887169 6.495372 8.873521 2.558837 16 C 5.525194 4.317747 4.702916 12.939658 2.577686 17 C 5.504704 3.703667 4.731839 12.236867 2.548755 18 C 1.377609 5.989360 7.754186 6.865816 4.444598 19 C 6.855672 5.240293 5.255600 14.236387 3.867901 20 C 6.839788 4.733218 5.278851 13.589993 3.844841 21 C 6.058035 2.198941 1.324467 12.296095 3.606672 22 C 2.315168 6.471063 7.940665 7.774629 4.816456 23 C 7.399789 5.388331 5.502380 14.509197 4.332998 24 C 2.454815 6.710231 8.605089 5.395752 5.557426 25 C 6.398072 1.323694 1.353544 11.752250 4.127460 26 C 3.746093 7.844251 9.621067 4.833157 6.830095 27 C 2.830748 6.577665 8.655561 4.833741 5.641692 28 C 4.880648 8.714332 10.557679 3.511186 7.934388 29 C 4.216401 7.588819 9.682086 3.511445 6.933125 30 C 5.073936 8.604511 10.590437 2.591977 7.984450 31 C 6.468498 9.740404 11.731632 1.163402 9.303335 32 H 3.329301 4.966698 6.102419 10.940440 2.143387 33 H 2.968581 2.734476 4.159905 9.480777 2.160943 34 H 4.072897 3.303540 3.919839 11.137366 2.194398 35 H 2.799415 5.293265 7.178470 9.319594 2.833946 36 H 4.064474 5.510469 6.986890 11.066648 2.768327 37 H 3.257128 6.387250 7.988573 10.134756 3.502390 38 H 3.792955 1.917718 4.052221 9.744524 1.934181 39 H 5.279602 3.545942 4.959964 11.538163 2.710545 40 H 7.586471 6.078228 5.814305 15.074088 4.730549 41 H 7.581752 5.306504 5.862120 14.000333 4.714282 42 H 6.411588 3.228129 2.153178 12.902171 4.016851 43 H 3.359286 7.332842 8.684273 7.746505 5.836386 44 H 7.099386 2.103221 2.150446 11.912135 4.961053 45 H 4.111187 8.215427 9.827787 5.633539 7.108092 46 H 2.449409 5.889285 8.049069 5.652403 4.881336 47 H 5.847217 9.637158 11.398211 3.494347 8.904599 48 H 4.844646 7.766364 9.923259 3.495020 7.271981 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070713 0.000000 15 C 1.505905 2.910735 3.876306 2.488112 0.000000 16 C 3.157765 3.105458 1.395974 3.815304 4.491012 17 C 3.574665 3.638367 1.397083 3.634857 4.922780 18 C 3.676224 4.456922 5.914942 4.280824 2.221020 19 C 4.438909 4.407588 2.451918 4.834980 5.829539 20 C 4.749064 4.804738 2.442773 4.687729 6.175805 21 C 4.909968 2.534015 3.634281 6.129009 5.439132 22 C 3.914234 4.585988 6.197326 4.757818 2.438784 23 C 5.074084 5.089170 2.798010 5.178725 6.532364 24 C 4.942830 5.583246 7.054545 5.333734 3.585140 25 C 5.644439 3.478967 4.239377 6.575080 6.147332 26 C 6.174327 6.689072 8.337980 6.625898 4.732209 27 C 5.223854 5.876699 7.086730 5.359218 4.123782 28 C 7.366350 7.826515 9.445897 7.698000 5.979923 29 C 6.586739 7.141922 8.356925 6.633931 5.509480 30 C 7.548961 8.030089 9.459915 7.706649 6.310243 31 C 8.923373 9.354475 10.760429 9.011854 7.720625 32 H 1.094149 2.815033 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149990 2.577775 34 H 2.768103 1.089820 2.828875 4.236817 3.133524 35 H 2.167484 4.190856 3.542959 1.090969 2.748195 36 H 2.172177 4.239836 2.696371 1.092975 3.443047 37 H 2.164171 4.703084 4.011791 1.093114 2.718959 38 H 3.222924 2.410446 2.733060 3.787213 3.751521 39 H 3.766760 3.870751 2.131092 3.653879 4.951693 40 H 5.147926 5.092844 3.427755 5.608316 6.468608 41 H 5.633686 5.711339 3.427793 5.397096 7.034010 42 H 5.103203 2.873568 3.943547 6.408203 5.626156 43 H 4.947982 5.465537 7.199421 5.796779 3.498558 44 H 6.490817 4.462013 5.036971 7.289494 6.982584 45 H 6.362578 6.835630 8.595058 6.947612 4.863983 46 H 4.570930 5.313143 6.256371 4.578533 3.716680 47 H 8.305855 8.711108 10.422611 8.681149 6.876337 48 H 7.049109 7.596079 8.616080 6.950627 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647928 6.826213 0.000000 19 C 1.385340 2.783678 8.007041 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781931 4.309085 6.827714 4.543814 4.997718 22 C 6.662662 7.301187 1.373789 8.015532 8.567307 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925230 7.809788 1.470284 9.276035 9.177973 25 C 4.912271 4.342227 7.250706 5.585238 5.076677 26 C 9.127130 9.158298 2.511243 10.494081 10.524974 27 C 8.141462 7.607264 2.482764 9.440209 8.975487 28 C 10.326676 10.156570 3.780618 11.685547 11.535627 29 C 9.462932 8.776623 3.762793 10.744878 10.134669 30 C 10.483268 9.991359 4.273867 11.805512 11.364391 31 C 11.829949 11.210482 5.702423 13.137667 12.573668 32 H 2.737815 3.858769 4.307634 3.969730 4.826266 33 H 4.140014 4.492556 3.631956 5.471890 5.749148 34 H 2.893265 4.122092 4.798458 4.169407 5.116612 35 H 4.551055 3.846270 4.098303 5.569243 4.994393 36 H 3.348150 3.009695 5.347765 4.130148 3.848996 37 H 4.528219 4.636796 4.296981 5.490210 5.579935 38 H 4.022993 2.899963 4.938807 5.077772 4.220678 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867063 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715122 4.803149 7.102611 4.405531 5.371451 43 H 7.581447 8.341007 2.220576 8.923363 9.593655 44 H 5.798579 4.892433 7.953264 6.368214 5.533494 45 H 9.240313 9.540959 2.745889 10.611592 10.883443 46 H 7.391842 6.661266 2.670876 8.643335 8.014915 47 H 11.250929 11.180274 4.655776 12.619519 12.558967 48 H 9.811114 8.868378 4.630102 11.037182 10.191618 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078007 8.854795 0.000000 24 C 7.823457 2.538617 9.812046 0.000000 25 C 2.090996 7.662935 5.632888 7.946869 0.000000 26 C 8.830236 3.025625 11.106177 1.403779 9.024780 27 C 8.032958 3.778119 9.783963 1.403215 7.807910 28 C 9.876318 4.409608 12.213750 2.425955 9.857740 29 C 9.167539 4.960032 11.019399 2.426837 8.752068 30 C 10.034531 5.219197 12.180163 2.803776 9.737914 31 C 11.263399 6.624125 13.451908 4.232350 10.817733 32 H 4.950263 4.211287 4.844339 5.688427 6.038174 33 H 3.198227 3.824884 6.132037 4.663820 3.871283 34 H 2.646806 4.614908 5.108095 6.065331 4.137731 35 H 6.410598 4.871284 5.727694 4.901444 6.527721 36 H 6.153618 5.781512 4.316242 6.398540 6.582297 37 H 7.009706 4.634072 5.932960 5.355640 7.593197 38 H 3.677149 5.671155 5.124533 5.635083 3.138959 39 H 4.687790 7.285968 3.372928 7.434842 4.276836 40 H 5.058132 8.515194 2.162733 9.989970 6.336341 41 H 5.779362 9.439988 2.145522 9.850649 5.539566 42 H 1.081145 6.945167 5.175742 8.213097 3.150613 43 H 7.614994 1.080595 9.826188 2.948845 8.471477 44 H 3.136743 8.480593 6.223376 8.508427 1.081491 45 H 8.948774 2.727884 11.342868 2.165832 9.369369 46 H 7.466864 4.044494 8.888320 2.147339 7.141362 47 H 10.706368 5.068260 13.198807 3.408811 10.746579 48 H 9.522230 5.902194 11.179485 3.409985 8.886956 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520827 8.394508 33 H 5.708994 5.020009 6.821934 6.254672 7.062869 34 H 7.066312 6.557818 8.293682 7.863668 8.651937 35 H 6.255003 4.669736 7.192703 5.859546 7.028221 36 H 7.706569 6.350909 8.763830 7.593365 8.719430 37 H 6.541225 5.516401 7.632891 6.771254 7.738021 38 H 6.935104 5.328821 7.797743 6.404122 7.570826 39 H 8.812840 7.053886 9.703373 8.130912 9.404709 40 H 11.149482 10.261848 12.389685 11.593963 12.599095 41 H 11.223913 9.516657 12.161599 10.598276 11.881847 42 H 9.152589 8.580293 10.278467 9.770586 10.565557 43 H 2.917207 4.325201 4.254243 5.325423 5.300691 44 H 9.583769 8.221682 10.304606 9.045354 10.061308 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382646 3.251908 0.000000 34 H 10.015107 2.606376 1.778881 0.000000 35 H 8.269168 3.059450 4.266267 4.749376 0.000000 36 H 9.998142 2.496839 4.716692 4.527042 1.776031 37 H 9.045663 2.473871 4.854812 4.877633 1.774132 38 H 8.740688 4.034336 2.600974 3.460924 3.492648 39 H 10.555188 4.319277 4.530193 4.581159 3.546192 40 H 13.957932 4.494148 6.149626 4.650795 6.438273 41 H 13.028277 5.806238 6.602097 6.116075 5.556457 42 H 11.840248 4.914931 3.580348 2.546722 6.846331 43 H 6.635008 5.143132 4.667238 5.397760 5.926854 44 H 11.044573 6.969114 4.766330 5.189953 7.122260 45 H 4.580837 6.844878 5.868221 7.052280 6.736091 46 H 4.596569 5.573800 4.582547 6.085537 3.783539 47 H 2.676179 8.956408 7.685781 9.113595 8.221472 48 H 2.676178 8.048916 6.775515 8.409966 6.060248 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990172 4.822095 0.000000 39 H 3.171344 4.712111 2.412166 0.000000 40 H 4.931357 6.132850 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300572 42 H 6.420176 7.187033 4.508452 5.357778 4.701592 43 H 6.815410 5.592383 6.667612 8.347275 9.354836 44 H 7.266331 8.338929 3.662993 4.661165 7.154568 45 H 8.031610 6.781859 7.433597 9.307524 11.178266 46 H 5.501216 4.870053 4.465448 6.052617 9.516729 47 H 9.757924 8.562278 8.810747 10.753812 13.285717 48 H 7.826608 7.162360 6.520359 8.117497 11.943712 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485514 7.610397 0.000000 44 H 5.807186 4.167815 9.291404 0.000000 45 H 11.654915 9.148965 2.249723 10.010099 0.000000 46 H 8.508160 8.074732 4.798812 7.531915 4.298448 47 H 13.207323 11.061453 4.700632 11.198997 2.451514 48 H 10.550429 10.211928 6.348172 9.065437 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741252 0.0623006 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3106270418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2338 1770. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000471 -0.000003154 -0.000002142 2 9 0.000000253 -0.000002326 -0.000000762 3 9 -0.000000217 0.000001401 -0.000000229 4 8 -0.000000281 0.000001497 0.000000636 5 7 0.000000145 -0.000001100 0.000002985 6 7 0.000000062 -0.000000282 -0.000001316 7 7 -0.000000326 0.000000271 0.000003887 8 7 -0.000000035 -0.000001052 0.000005117 9 7 -0.000000330 0.000002459 -0.000000005 10 6 -0.000000044 -0.000000051 0.000000118 11 6 0.000000070 -0.000000294 -0.000001703 12 6 0.000000093 -0.000001320 0.000001353 13 6 -0.000000065 0.000000427 -0.000000043 14 6 -0.000000023 0.000001096 -0.000002796 15 6 0.000000191 -0.000001093 -0.000001665 16 6 0.000000128 -0.000000765 -0.000000450 17 6 -0.000000168 0.000001965 0.000000440 18 6 0.000000254 -0.000001145 -0.000001449 19 6 0.000000082 -0.000000472 -0.000000520 20 6 -0.000000337 0.000002339 0.000000261 21 6 0.000000186 -0.000001929 0.000003792 22 6 0.000000400 -0.000002851 -0.000001904 23 6 -0.000000049 0.000001111 -0.000000084 24 6 0.000000075 -0.000000461 -0.000001142 25 6 -0.000000291 0.000000394 0.000005131 26 6 0.000000196 -0.000001358 -0.000001316 27 6 -0.000000086 0.000001245 -0.000000762 28 6 0.000000096 -0.000000642 -0.000000991 29 6 -0.000000283 0.000001975 -0.000000451 30 6 -0.000000091 0.000001064 -0.000000538 31 6 -0.000000134 0.000001801 -0.000000301 32 1 0.000000267 -0.000001354 -0.000002144 33 1 0.000000106 -0.000001466 0.000001430 34 1 0.000000275 -0.000002487 0.000000894 35 1 -0.000000141 0.000002076 -0.000002474 36 1 -0.000000073 0.000001568 -0.000002910 37 1 0.000000083 0.000000722 -0.000004120 38 1 -0.000000241 0.000001529 0.000001748 39 1 -0.000000381 0.000002940 0.000000625 40 1 0.000000210 -0.000001450 -0.000000813 41 1 -0.000000441 0.000003570 0.000000521 42 1 0.000000245 -0.000003042 0.000003469 43 1 0.000000511 -0.000003812 -0.000001996 44 1 -0.000000389 0.000001195 0.000006081 45 1 0.000000432 -0.000002645 -0.000001608 46 1 -0.000000213 0.000001950 -0.000000638 47 1 0.000000205 -0.000001341 -0.000001077 48 1 -0.000000398 0.000003293 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000044 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 41 DE= 6.41D-11 DEPred=-1.17D-11 R=-5.48D+00 Trust test=-5.48D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00030 0.00228 0.00317 0.00359 0.00463 Eigenvalues --- 0.00535 0.00985 0.01232 0.01341 0.01495 Eigenvalues --- 0.01779 0.01796 0.01893 0.02055 0.02062 Eigenvalues --- 0.02126 0.02132 0.02149 0.02162 0.02173 Eigenvalues --- 0.02175 0.02186 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02462 Eigenvalues --- 0.02505 0.02612 0.02944 0.03324 0.03816 Eigenvalues --- 0.04743 0.04880 0.05185 0.05582 0.05603 Eigenvalues --- 0.05656 0.05670 0.05867 0.06081 0.06479 Eigenvalues --- 0.07081 0.07873 0.08890 0.09332 0.12324 Eigenvalues --- 0.14302 0.14986 0.15448 0.15911 0.15998 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16018 Eigenvalues --- 0.16072 0.16094 0.16278 0.16448 0.17291 Eigenvalues --- 0.17851 0.18505 0.19628 0.21321 0.21995 Eigenvalues --- 0.22521 0.22727 0.23177 0.23633 0.23998 Eigenvalues --- 0.24093 0.24515 0.24646 0.24945 0.25010 Eigenvalues --- 0.25090 0.25561 0.25857 0.26331 0.26513 Eigenvalues --- 0.27851 0.28486 0.29277 0.30657 0.31522 Eigenvalues --- 0.32054 0.32595 0.33977 0.34430 0.34449 Eigenvalues --- 0.34509 0.34545 0.34766 0.34909 0.35198 Eigenvalues --- 0.35400 0.35421 0.35428 0.35484 0.35513 Eigenvalues --- 0.35569 0.35638 0.35862 0.36005 0.36195 Eigenvalues --- 0.37431 0.41068 0.41737 0.41872 0.42370 Eigenvalues --- 0.42690 0.43211 0.44298 0.45610 0.45746 Eigenvalues --- 0.46527 0.46872 0.47166 0.47523 0.47601 Eigenvalues --- 0.47758 0.48553 0.49576 0.50726 0.51819 Eigenvalues --- 0.52725 0.53977 0.55277 0.56552 0.60734 Eigenvalues --- 0.63794 0.64879 1.25694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.10651903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18123 0.81877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.093535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714658 2.562757 2 9 0 -3.569175 -1.142515 1.732023 3 9 0 -7.010377 -1.112137 -1.438041 4 8 0 -0.873535 0.290066 -1.258576 5 7 0 -2.130560 2.040722 0.730553 6 7 0 1.550236 -1.017780 0.229940 7 7 0 -1.823206 2.743066 -0.382387 8 7 0 -3.484589 3.761603 0.750844 9 7 0 8.660759 0.930106 -1.670611 10 6 0 -1.561271 -0.209892 -0.138841 11 6 0 -0.886741 -1.562345 0.256224 12 6 0 -1.438031 0.801601 1.025505 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805335 -2.513832 -0.940642 15 6 0 0.478390 -1.383425 0.866270 16 6 0 -3.968976 -0.907372 0.461943 17 6 0 -3.519361 -0.242650 -1.770086 18 6 0 2.652132 -0.968640 1.055299 19 6 0 -5.304182 -1.134733 0.170911 20 6 0 -4.851015 -0.456750 -2.113541 21 6 0 -3.121981 2.659729 1.390063 22 6 0 2.404191 -1.316165 2.361074 23 6 0 -5.722440 -0.899767 -1.130614 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665504 3.762675 -0.326737 26 6 0 5.113884 -0.523065 1.273430 27 6 0 4.033630 -0.211655 -0.863699 28 6 0 6.325800 -0.139683 0.723537 29 6 0 5.240600 0.173358 -1.425484 30 6 0 6.396682 0.211790 -0.633152 31 6 0 7.644520 0.607678 -1.204991 32 1 0 -1.527090 -2.012022 1.021016 33 1 0 -0.380022 1.026587 1.182312 34 1 0 -1.859195 0.401372 1.947539 35 1 0 -0.152172 -2.100691 -1.710646 36 1 0 -1.796857 -2.678080 -1.370176 37 1 0 -0.403982 -3.479846 -0.623418 38 1 0 -1.072148 1.245342 -1.315323 39 1 0 -2.815608 0.095429 -2.522216 40 1 0 -5.989093 -1.482412 0.935018 41 1 0 -5.210901 -0.286362 -3.121927 42 1 0 -3.535387 2.283100 2.315332 43 1 0 3.087303 -1.361155 3.197147 44 1 0 -2.679791 4.528956 -1.089779 45 1 0 5.081114 -0.792660 2.323758 46 1 0 3.135079 -0.242923 -1.469313 47 1 0 7.219526 -0.111044 1.337596 48 1 0 5.294181 0.445093 -2.474400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076020 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811788 7 N 5.930782 4.755721 6.548568 2.772507 1.351440 8 N 7.156585 5.002024 6.401230 4.786120 2.189804 9 N 9.352697 12.862541 15.805359 9.564632 11.110878 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672689 2.969937 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081968 6.380808 2.822690 5.029222 15 C 1.749960 4.146125 7.839967 3.023780 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660023 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959374 3.843694 6.111037 4.205485 1.342028 22 C 1.711998 6.008907 10.154260 5.140558 5.872925 23 C 7.497775 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641464 11.141177 5.200956 6.618810 25 C 7.072914 5.395925 6.623950 4.017275 2.090252 26 C 4.702432 8.717199 12.437717 6.551445 7.703875 27 C 4.977163 8.087454 11.095532 4.948527 6.753671 28 C 6.077530 9.996662 13.545173 7.479565 8.732940 29 C 6.294673 9.450582 12.318243 6.117526 7.903767 30 C 6.767082 10.331820 13.496291 7.297489 8.827148 31 C 8.191656 11.723318 14.757306 8.524143 10.067379 32 H 2.767174 2.330598 6.076446 3.305038 4.107709 33 H 3.271138 3.895880 7.443252 2.596912 2.072905 34 H 3.416384 2.313886 6.347246 3.356052 2.059650 35 H 4.384926 4.944287 6.934445 2.537804 5.198535 36 H 4.784365 3.888792 5.444040 3.110444 5.176051 37 H 3.821346 4.585811 7.064992 3.851771 5.940621 38 H 5.208331 4.606878 6.390253 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866897 3.475088 6.139300 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186133 6.699473 44 H 8.006080 6.396808 7.120196 4.610774 3.131544 45 H 4.433167 8.677560 12.667176 7.033012 7.910410 46 H 4.909701 7.483638 10.182671 4.049379 6.146657 47 H 6.775564 10.845072 14.532602 8.508740 9.613673 48 H 7.118542 9.938489 12.445929 6.288321 8.242847 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961559 2.254290 0.000000 9 N 7.613534 10.717270 12.703948 0.000000 10 C 3.235762 2.974540 4.501496 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587870 2.428952 3.609079 10.453283 1.547258 13 C 4.676125 3.424843 4.416670 11.841370 1.535096 14 C 3.026078 5.383558 7.029980 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525189 4.317745 4.702917 12.939642 2.577686 17 C 5.504702 3.703667 4.731843 12.236853 2.548755 18 C 1.377609 5.989354 7.754175 6.865816 4.444596 19 C 6.855669 5.240292 5.255602 14.236374 3.867901 20 C 6.839786 4.733218 5.278857 13.589982 3.844840 21 C 6.058017 2.198941 1.324467 12.296027 3.606673 22 C 2.315168 6.471076 7.940674 7.774630 4.816462 23 C 7.399787 5.388330 5.502384 14.509185 4.332998 24 C 2.454815 6.710209 8.605061 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752178 4.127460 26 C 3.746092 7.844270 9.621082 4.833157 6.830101 27 C 2.830747 6.577581 8.655469 4.833741 5.641660 28 C 4.880646 8.714334 10.557676 3.511186 7.934388 29 C 4.216400 7.588729 9.681984 3.511445 6.933093 30 C 5.073935 8.604465 10.590380 2.591977 7.984433 31 C 6.468496 9.740349 11.731564 1.163402 9.303315 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968559 2.734477 4.159905 9.480728 2.160943 34 H 4.072880 3.303541 3.919839 11.137325 2.194398 35 H 2.799422 5.293261 7.178469 9.319608 2.833946 36 H 4.064480 5.510467 6.986893 11.066662 2.768327 37 H 3.257140 6.387248 7.988575 10.134783 3.502390 38 H 3.792948 1.917717 4.052220 9.744490 1.934181 39 H 5.279601 3.545943 4.959969 11.538150 2.710545 40 H 7.586468 6.078226 5.814306 15.074074 4.730549 41 H 7.581751 5.306505 5.862127 14.000324 4.714281 42 H 6.411570 3.228129 2.153178 12.902105 4.016853 43 H 3.359285 7.332857 8.684285 7.746507 5.836391 44 H 7.099370 2.103221 2.150446 11.912059 4.961053 45 H 4.111186 8.215486 9.827850 5.633539 7.108114 46 H 2.449407 5.889154 8.048933 5.652403 4.881285 47 H 5.847215 9.637183 11.398235 3.494347 8.904608 48 H 4.844644 7.766234 9.923116 3.495020 7.271936 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532363 24 C 4.942830 5.583226 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239378 6.575079 6.147332 26 C 6.174327 6.689081 8.337985 6.625890 4.732209 27 C 5.223852 5.876636 7.086707 5.359246 4.123780 28 C 7.366349 7.826512 9.445898 7.697997 5.979922 29 C 6.586737 7.141859 8.356900 6.633957 5.509478 30 C 7.548960 8.030054 9.459903 7.706661 6.310242 31 C 8.923372 9.354435 10.760414 9.011867 7.720624 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190854 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751524 39 H 3.766759 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092844 3.427755 5.608322 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289492 6.982584 45 H 6.362578 6.835670 8.595076 6.947591 4.863984 46 H 4.570928 5.313049 6.256333 4.578579 3.716677 47 H 8.305854 8.711121 10.422618 8.681138 6.876337 48 H 7.049107 7.595993 8.616045 6.950665 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827702 4.543818 4.997724 22 C 6.662662 7.301191 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276030 9.177971 25 C 4.912270 4.342229 7.250698 5.585238 5.076680 26 C 9.127133 9.158305 2.511243 10.494083 10.524980 27 C 8.141440 7.607244 2.482764 9.440191 8.975472 28 C 10.326674 10.156572 3.780618 11.685547 11.535630 29 C 9.462909 8.776601 3.762792 10.744859 10.134651 30 C 10.483255 9.991349 4.273867 11.805501 11.364383 31 C 11.829934 11.210470 5.702423 13.137655 12.573658 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140014 4.492556 3.631945 5.471890 5.749149 34 H 2.893265 4.122093 4.798447 4.169408 5.116613 35 H 4.551059 3.846272 4.098306 5.569248 4.994396 36 H 3.348158 3.009695 5.347767 4.130156 3.848997 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102597 4.405538 5.371459 43 H 7.581447 8.341011 2.220576 8.923362 9.593657 44 H 5.798578 4.892435 7.953258 6.368213 5.533495 45 H 9.240327 9.540977 2.745890 10.611604 10.883458 46 H 7.391809 6.661234 2.670874 8.643308 8.014889 47 H 11.250933 11.180282 4.655777 12.619523 12.558975 48 H 9.811083 8.868346 4.630101 11.037155 10.191592 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823430 2.538618 9.812043 0.000000 25 C 2.090996 7.662947 5.632889 7.946845 0.000000 26 C 8.830247 3.025627 11.106181 1.403779 9.024799 27 C 8.032873 3.778118 9.783948 1.403215 7.807818 28 C 9.876312 4.409610 12.213751 2.425955 9.857740 29 C 9.167448 4.960032 11.019383 2.426836 8.751967 30 C 10.034478 5.219198 12.180154 2.803776 9.737860 31 C 11.263337 6.624126 13.451898 4.232350 10.817668 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663795 3.871284 34 H 2.646806 4.614911 5.108096 6.065310 4.137732 35 H 6.410597 4.871281 5.727699 4.901451 6.527718 36 H 6.153623 5.781509 4.316247 6.398546 6.582297 37 H 7.009708 4.634063 5.932964 5.355652 7.593196 38 H 3.677149 5.671168 5.124532 5.635074 3.138958 39 H 4.687796 7.285974 3.372928 7.434840 4.276839 40 H 5.058135 8.515191 2.162733 9.989964 6.336340 41 H 5.779368 9.439990 2.145523 9.850648 5.539570 42 H 1.081145 6.945170 5.175750 8.213068 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471493 44 H 3.136743 8.480607 6.223376 8.508404 1.081491 45 H 8.948829 2.727887 11.342881 2.165832 9.369434 46 H 7.466741 4.044492 8.888296 2.147339 7.141223 47 H 10.706386 5.068262 13.198812 3.408811 10.746606 48 H 9.522104 5.902193 11.179461 3.409985 8.886810 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520829 8.394508 33 H 5.709005 5.019933 6.821929 6.254598 7.062827 34 H 7.066318 6.557762 8.293677 7.863610 8.651902 35 H 6.254995 4.669766 7.192700 5.859574 7.028233 36 H 7.706561 6.350933 8.763827 7.593389 8.719441 37 H 6.541211 5.516449 7.632886 6.771301 7.738043 38 H 6.935121 5.328768 7.797748 6.404067 7.570800 39 H 8.812849 7.053866 9.703377 8.130890 9.404700 40 H 11.149483 10.261831 12.389683 11.593944 12.599084 41 H 11.223920 9.516644 12.161603 10.598261 11.881841 42 H 9.152596 8.580213 10.278458 9.770499 10.565504 43 H 2.917211 4.325201 4.254246 5.325423 5.300692 44 H 9.583790 8.221588 10.304609 9.045248 10.061252 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382600 3.251911 0.000000 34 H 10.015069 2.606379 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527045 1.776031 37 H 9.045688 2.473871 4.854809 4.877634 1.774132 38 H 8.740657 4.034336 2.600975 3.460924 3.492645 39 H 10.555177 4.319272 4.530194 4.581160 3.546191 40 H 13.957919 4.494147 6.149626 4.650795 6.438280 41 H 13.028269 5.806233 6.602098 6.116077 5.556459 42 H 11.840187 4.914935 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397765 5.926850 44 H 11.044505 6.969115 4.766331 5.189954 7.122257 45 H 4.580837 6.844877 5.868268 7.052315 6.736070 46 H 4.596569 5.573802 4.582435 6.085455 3.783591 47 H 2.676179 8.956407 7.685796 9.113604 8.221461 48 H 2.676178 8.048917 6.775416 8.409889 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931367 6.132856 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420183 7.187037 4.508452 5.357784 4.701598 43 H 6.815406 5.592373 6.667627 8.347281 9.354833 44 H 7.266330 8.338927 3.662991 4.661168 7.154567 45 H 8.031590 6.781821 7.433639 9.307544 11.178275 46 H 5.501255 4.870130 4.465356 6.052582 9.516704 47 H 9.757914 8.562259 8.810768 10.753822 13.285719 48 H 7.826643 7.162426 6.520276 8.117464 11.943687 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610402 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654930 9.149014 2.249729 10.010168 0.000000 46 H 8.508137 8.074617 4.798811 7.531771 4.298448 47 H 13.207332 11.061467 4.700636 11.199028 2.451514 48 H 10.550405 10.211810 6.348172 9.065281 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112921833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3035 813. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000445 -0.000003180 -0.000002170 2 9 0.000000280 -0.000002320 -0.000000770 3 9 -0.000000180 0.000001405 -0.000000214 4 8 -0.000000210 0.000001450 0.000000598 5 7 -0.000000049 -0.000001034 0.000003070 6 7 0.000000076 -0.000000261 -0.000001361 7 7 -0.000000116 0.000000354 0.000003754 8 7 -0.000000065 -0.000001162 0.000005384 9 7 -0.000000300 0.000002430 -0.000000028 10 6 -0.000000029 0.000000034 0.000000153 11 6 0.000000065 -0.000000342 -0.000001685 12 6 0.000000136 -0.000001376 0.000001340 13 6 -0.000000098 0.000000424 -0.000000095 14 6 -0.000000008 0.000001079 -0.000002877 15 6 0.000000190 -0.000001058 -0.000001601 16 6 0.000000092 -0.000000786 -0.000000415 17 6 -0.000000202 0.000001978 0.000000410 18 6 0.000000167 -0.000001234 -0.000001499 19 6 0.000000133 -0.000000485 -0.000000453 20 6 -0.000000308 0.000002345 0.000000274 21 6 0.000000085 -0.000001881 0.000003792 22 6 0.000000413 -0.000002782 -0.000001807 23 6 -0.000000131 0.000001109 -0.000000161 24 6 0.000000128 -0.000000439 -0.000001155 25 6 -0.000000262 0.000000262 0.000005059 26 6 0.000000248 -0.000001338 -0.000001263 27 6 -0.000000105 0.000001252 -0.000000846 28 6 0.000000086 -0.000000623 -0.000000948 29 6 -0.000000232 0.000001946 -0.000000428 30 6 -0.000000086 0.000001079 -0.000000631 31 6 -0.000000228 0.000001808 -0.000000245 32 1 0.000000275 -0.000001344 -0.000002143 33 1 0.000000106 -0.000001474 0.000001436 34 1 0.000000283 -0.000002477 0.000000854 35 1 -0.000000158 0.000002068 -0.000002444 36 1 -0.000000059 0.000001581 -0.000002897 37 1 0.000000066 0.000000731 -0.000004108 38 1 -0.000000246 0.000001564 0.000001776 39 1 -0.000000375 0.000002943 0.000000657 40 1 0.000000200 -0.000001461 -0.000000818 41 1 -0.000000462 0.000003573 0.000000515 42 1 0.000000265 -0.000003009 0.000003390 43 1 0.000000538 -0.000003800 -0.000002004 44 1 -0.000000379 0.000001217 0.000006056 45 1 0.000000403 -0.000002624 -0.000001608 46 1 -0.000000196 0.000001921 -0.000000634 47 1 0.000000205 -0.000001324 -0.000001072 48 1 -0.000000399 0.000003263 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000024 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 42 DE= -1.18D-11 DEPred=-3.09D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00042 0.00205 0.00289 0.00327 0.00459 Eigenvalues --- 0.00547 0.00986 0.01234 0.01346 0.01495 Eigenvalues --- 0.01784 0.01799 0.01895 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02461 Eigenvalues --- 0.02505 0.02611 0.02943 0.03277 0.03823 Eigenvalues --- 0.04739 0.04897 0.05190 0.05584 0.05602 Eigenvalues --- 0.05670 0.05677 0.05887 0.06059 0.06483 Eigenvalues --- 0.07065 0.07916 0.08846 0.09339 0.12352 Eigenvalues --- 0.13937 0.15015 0.15470 0.15915 0.15998 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16019 Eigenvalues --- 0.16059 0.16094 0.16264 0.16446 0.17296 Eigenvalues --- 0.17872 0.18541 0.19751 0.21066 0.21939 Eigenvalues --- 0.22474 0.22725 0.23256 0.23715 0.23992 Eigenvalues --- 0.24104 0.24504 0.24648 0.24948 0.25011 Eigenvalues --- 0.25091 0.25579 0.25856 0.26242 0.26512 Eigenvalues --- 0.27854 0.28502 0.29308 0.30545 0.31654 Eigenvalues --- 0.31963 0.32643 0.33729 0.34439 0.34443 Eigenvalues --- 0.34514 0.34532 0.34778 0.34920 0.35213 Eigenvalues --- 0.35400 0.35420 0.35442 0.35482 0.35513 Eigenvalues --- 0.35544 0.35615 0.35867 0.35977 0.36236 Eigenvalues --- 0.37361 0.41091 0.41709 0.41870 0.42418 Eigenvalues --- 0.42688 0.43280 0.44184 0.45331 0.45770 Eigenvalues --- 0.46532 0.46888 0.47212 0.47516 0.47598 Eigenvalues --- 0.47768 0.48553 0.49601 0.50618 0.51820 Eigenvalues --- 0.52717 0.53804 0.55359 0.56565 0.60847 Eigenvalues --- 0.63673 0.64802 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.79977161D-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: 0.66649 0.33351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 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0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.708302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714667 2.562752 2 9 0 -3.569175 -1.142516 1.732022 3 9 0 -7.010380 -1.112130 -1.438037 4 8 0 -0.873537 0.290065 -1.258579 5 7 0 -2.130556 2.040720 0.730556 6 7 0 1.550235 -1.017782 0.229937 7 7 0 -1.823206 2.743065 -0.382385 8 7 0 -3.484583 3.761603 0.750853 9 7 0 8.660760 0.930108 -1.670606 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562347 0.256219 12 6 0 -1.438028 0.801598 1.025505 13 6 0 -3.038200 -0.457641 -0.476215 14 6 0 -0.805335 -2.513831 -0.940650 15 6 0 0.478390 -1.383429 0.866265 16 6 0 -3.968977 -0.907372 0.461943 17 6 0 -3.519363 -0.242647 -1.770085 18 6 0 2.652131 -0.968643 1.055296 19 6 0 -5.304183 -1.134730 0.170912 20 6 0 -4.851018 -0.456745 -2.113539 21 6 0 -3.121974 2.659728 1.390071 22 6 0 2.404189 -1.316171 2.361071 23 6 0 -5.722443 -0.899762 -1.130611 24 6 0 3.948816 -0.565555 0.491503 25 6 0 -2.665504 3.762675 -0.326731 26 6 0 5.113878 -0.523041 1.273436 27 6 0 4.033635 -0.211678 -0.863706 28 6 0 6.325794 -0.139659 0.723545 29 6 0 5.240606 0.173335 -1.425489 30 6 0 6.396683 0.211791 -0.633150 31 6 0 7.644521 0.607680 -1.204987 32 1 0 -1.527090 -2.012026 1.021009 33 1 0 -0.380019 1.026583 1.182309 34 1 0 -1.859190 0.401368 1.947539 35 1 0 -0.152173 -2.100688 -1.710653 36 1 0 -1.796858 -2.678077 -1.370184 37 1 0 -0.403983 -3.479846 -0.623428 38 1 0 -1.072150 1.245342 -1.315325 39 1 0 -2.815610 0.095431 -2.522215 40 1 0 -5.989094 -1.482409 0.935020 41 1 0 -5.210905 -0.286356 -3.121925 42 1 0 -3.535377 2.283099 2.315340 43 1 0 3.087301 -1.361163 3.197144 44 1 0 -2.679792 4.528956 -1.089772 45 1 0 5.081103 -0.792615 2.323769 46 1 0 3.135088 -0.242964 -1.469325 47 1 0 7.219516 -0.111001 1.337610 48 1 0 5.294191 0.445053 -2.474409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297555 0.000000 5 N 5.076019 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722109 3.130625 4.811786 7 N 5.930783 4.755719 6.548565 2.772507 1.351440 8 N 7.156584 5.002023 6.401231 4.786121 2.189804 9 N 9.352697 12.862541 15.805362 9.564635 11.110875 10 C 3.861574 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672688 2.969938 6.386118 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746965 3.660021 18 C 2.538005 6.260418 9.980051 4.400988 5.660019 19 C 6.536682 2.333962 2.345280 4.868686 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959372 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140559 5.872922 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141179 5.200958 6.618806 25 C 7.072914 5.395923 6.623947 4.017275 2.090252 26 C 4.702432 8.717193 12.437715 6.551441 7.703857 27 C 4.977164 8.087458 11.095537 4.948536 6.753682 28 C 6.077530 9.996658 13.545172 7.479562 8.732924 29 C 6.294673 9.450586 12.318248 6.117534 7.903777 30 C 6.767082 10.331820 13.496294 7.297491 8.827144 31 C 8.191656 11.723318 14.757310 8.524146 10.067376 32 H 2.767174 2.330600 6.076446 3.305038 4.107710 33 H 3.271139 3.895882 7.443252 2.596912 2.072905 34 H 3.416381 2.313888 6.347248 3.356052 2.059650 35 H 4.384926 4.944290 6.934449 2.537802 5.198535 36 H 4.784365 3.888797 5.444044 3.110441 5.176051 37 H 3.821346 4.585815 7.064995 3.851770 5.940621 38 H 5.208333 4.606878 6.390251 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325147 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866894 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186134 6.699470 44 H 8.006081 6.396805 7.120192 4.610775 3.131544 45 H 4.433167 8.677551 12.667172 7.033004 7.910382 46 H 4.909701 7.483647 10.182680 4.049397 6.146682 47 H 6.775564 10.845065 14.532599 8.508734 9.613650 48 H 7.118543 9.938496 12.445938 6.288333 8.242865 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613534 10.717270 12.703944 0.000000 10 C 3.235762 2.974539 4.501497 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587867 2.428953 3.609079 10.453280 1.547258 13 C 4.676125 3.424841 4.416671 11.841372 1.535096 14 C 3.026078 5.383557 7.029981 10.099531 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525190 4.317743 4.702917 12.939643 2.577687 17 C 5.504703 3.703666 4.731846 12.236857 2.548754 18 C 1.377609 5.989352 7.754171 6.865816 4.444595 19 C 6.855670 5.240289 5.255602 14.236375 3.867901 20 C 6.839787 4.733215 5.278859 13.589986 3.844840 21 C 6.058014 2.198941 1.324467 12.296022 3.606674 22 C 2.315168 6.471075 7.940669 7.774630 4.816461 23 C 7.399788 5.388327 5.502386 14.509188 4.332998 24 C 2.454815 6.710208 8.605056 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752178 4.127460 26 C 3.746092 7.844255 9.621060 4.833157 6.830096 27 C 2.830748 6.577596 8.655482 4.833741 5.641666 28 C 4.880647 8.714321 10.557656 3.511186 7.934384 29 C 4.216400 7.588743 9.681996 3.511445 6.933098 30 C 5.073935 8.604464 10.590375 2.591977 7.984434 31 C 6.468497 9.740349 11.731560 1.163402 9.303316 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480724 2.160943 34 H 4.072877 3.303541 3.919839 11.137320 2.194399 35 H 2.799423 5.293259 7.178470 9.319609 2.833946 36 H 4.064480 5.510465 6.986895 11.066663 2.768327 37 H 3.257140 6.387247 7.988576 10.134785 3.502390 38 H 3.792950 1.917717 4.052221 9.744493 1.934181 39 H 5.279602 3.545942 4.959972 11.538154 2.710545 40 H 7.586468 6.078224 5.814306 15.074075 4.730549 41 H 7.581753 5.306502 5.862130 14.000328 4.714281 42 H 6.411566 3.228129 2.153177 12.902097 4.016855 43 H 3.359286 7.332857 8.684281 7.746507 5.836391 44 H 7.099370 2.103221 2.150446 11.912061 4.961052 45 H 4.111187 8.215460 9.827815 5.633539 7.108105 46 H 2.449407 5.889185 8.048963 5.652403 4.881298 47 H 5.847216 9.637162 11.398205 3.494347 8.904600 48 H 4.844645 7.766258 9.923140 3.495020 7.271945 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585991 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532364 24 C 4.942830 5.583221 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689067 8.337981 6.625897 4.732209 27 C 5.223853 5.876644 7.086713 5.359241 4.123781 28 C 7.366350 7.826499 9.445895 7.698003 5.979923 29 C 6.586738 7.141865 8.356906 6.633953 5.509478 30 C 7.548961 8.030050 9.459904 7.706662 6.310243 31 C 8.923372 9.354432 10.760415 9.011868 7.720624 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149986 2.577772 34 H 2.768104 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951693 40 H 5.147928 5.092845 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465543 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835647 8.595068 6.947602 4.863984 46 H 4.570929 5.313067 6.256344 4.578567 3.716678 47 H 8.305854 8.711103 10.422613 8.681146 6.876338 48 H 7.049107 7.596006 8.616054 6.950657 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309093 6.827696 4.543819 4.997728 22 C 6.662661 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276030 9.177972 25 C 4.912268 4.342229 7.250696 5.585235 5.076678 26 C 9.127129 9.158302 2.511244 10.494080 10.524978 27 C 8.141445 7.607251 2.482764 9.440196 8.975478 28 C 10.326671 10.156571 3.780619 11.685544 11.535629 29 C 9.462914 8.776608 3.762793 10.744864 10.134658 30 C 10.483256 9.991352 4.273867 11.805502 11.364386 31 C 11.829935 11.210473 5.702423 13.137656 12.573662 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631940 5.471891 5.749149 34 H 2.893267 4.122094 4.798442 4.169409 5.116615 35 H 4.551063 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528227 4.636796 4.296987 5.490219 5.579937 38 H 4.022991 2.899961 4.938809 5.077770 4.220674 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803161 7.102590 4.405542 5.371465 43 H 7.581445 8.341011 2.220576 8.923360 9.593656 44 H 5.798575 4.892433 7.953257 6.368209 5.533492 45 H 9.240319 9.540971 2.745890 10.611597 10.883453 46 H 7.391818 6.661245 2.670875 8.643317 8.014900 47 H 11.250927 11.180278 4.655777 12.619518 12.558972 48 H 9.811090 8.868356 4.630101 11.037163 10.191601 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078015 8.854794 0.000000 24 C 7.823423 2.538618 9.812044 0.000000 25 C 2.090996 7.662946 5.632887 7.946843 0.000000 26 C 8.830226 3.025627 11.106179 1.403779 9.024781 27 C 8.032884 3.778119 9.783954 1.403216 7.807834 28 C 9.876293 4.409610 12.213749 2.425955 9.857724 29 C 9.167457 4.960032 11.019388 2.426837 8.751982 30 C 10.034473 5.219198 12.180157 2.803776 9.737858 31 C 11.263332 6.624126 13.451900 4.232350 10.817667 32 H 4.950268 4.211287 4.844336 5.688427 6.038175 33 H 3.198225 3.824891 6.132039 4.663790 3.871284 34 H 2.646806 4.614905 5.108098 6.065305 4.137732 35 H 6.410598 4.871281 5.727703 4.901452 6.527717 36 H 6.153625 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634065 5.932966 5.355654 7.593195 38 H 3.677150 5.671169 5.124530 5.635075 3.138958 39 H 4.687799 7.285973 3.372928 7.434841 4.276840 40 H 5.058136 8.515189 2.162733 9.989964 6.336337 41 H 5.779372 9.439990 2.145523 9.850650 5.539568 42 H 1.081145 6.945162 5.175755 8.213060 3.150613 43 H 7.614997 1.080595 9.826187 2.948846 8.471492 44 H 3.136743 8.480606 6.223372 8.508403 1.081491 45 H 8.948795 2.727887 11.342875 2.165832 9.369404 46 H 7.466766 4.044493 8.888305 2.147339 7.141255 47 H 10.706358 5.068262 13.198809 3.408811 10.746581 48 H 9.522123 5.902193 11.179469 3.409985 8.886837 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394509 33 H 5.708988 5.019941 6.821915 6.254603 7.062823 34 H 7.066302 6.557767 8.293663 7.863613 8.651897 35 H 6.255002 4.669760 7.192705 5.859570 7.028234 36 H 7.706567 6.350928 8.763832 7.593386 8.719442 37 H 6.541222 5.516440 7.632896 6.771294 7.738045 38 H 6.935114 5.328781 7.797743 6.404078 7.570802 39 H 8.812846 7.053873 9.703376 8.130898 9.404704 40 H 11.149479 10.261835 12.389680 11.593948 12.599084 41 H 11.223919 9.516651 12.161603 10.598268 11.881845 42 H 9.152573 8.580221 10.278437 9.770505 10.565496 43 H 2.917210 4.325201 4.254246 5.325424 5.300693 44 H 9.583773 8.221606 10.304594 9.045266 10.061253 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382595 3.251913 0.000000 34 H 10.015064 2.606381 1.778881 0.000000 35 H 8.269182 3.059450 4.266259 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527047 1.776031 37 H 9.045689 2.473871 4.854809 4.877635 1.774132 38 H 8.740660 4.034336 2.600976 3.460925 3.492643 39 H 10.555180 4.319271 4.530193 4.581161 3.546192 40 H 13.957920 4.494148 6.149627 4.650797 6.438284 41 H 13.028273 5.806232 6.602098 6.116078 5.556461 42 H 11.840179 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143130 4.667248 5.397759 5.926850 44 H 11.044506 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844878 5.868242 7.052291 6.736081 46 H 4.596569 5.573801 4.582455 6.085470 3.783578 47 H 2.676179 8.956408 7.685775 9.113585 8.221469 48 H 2.676178 8.048917 6.775428 8.409899 6.060280 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412163 0.000000 40 H 4.931372 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300572 42 H 6.420188 7.187039 4.508454 5.357789 4.701602 43 H 6.815406 5.592375 6.667629 8.347281 9.354830 44 H 7.266328 8.338926 3.662992 4.661167 7.154563 45 H 8.031600 6.781840 7.433626 9.307538 11.178268 46 H 5.501245 4.870111 4.465381 6.052595 9.516712 47 H 9.757921 8.562274 8.810758 10.753819 13.285714 48 H 7.826636 7.162413 6.520294 8.117475 11.943694 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610393 0.000000 44 H 5.807185 4.167815 9.291421 0.000000 45 H 11.654926 9.148979 2.249728 10.010138 0.000000 46 H 8.508147 8.074639 4.798811 7.531806 4.298448 47 H 13.207330 11.061437 4.700635 11.199003 2.451514 48 H 10.550416 10.211826 6.348173 9.065312 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112656728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003093 -0.000002095 2 9 0.000000337 -0.000002312 -0.000000777 3 9 -0.000000167 0.000001416 -0.000000213 4 8 -0.000000172 0.000001505 0.000000605 5 7 0.000000002 -0.000000988 0.000002894 6 7 0.000000075 -0.000000212 -0.000001389 7 7 -0.000000198 0.000000351 0.000003751 8 7 -0.000000098 -0.000001104 0.000005244 9 7 -0.000000238 0.000002449 -0.000000046 10 6 -0.000000005 0.000000106 0.000000060 11 6 0.000000124 -0.000000400 -0.000001676 12 6 0.000000107 -0.000001337 0.000001283 13 6 -0.000000065 0.000000405 0.000000046 14 6 -0.000000033 0.000001090 -0.000002865 15 6 0.000000186 -0.000001083 -0.000001644 16 6 0.000000127 -0.000000777 -0.000000408 17 6 -0.000000264 0.000001993 0.000000325 18 6 0.000000200 -0.000001191 -0.000001437 19 6 0.000000070 -0.000000482 -0.000000500 20 6 -0.000000293 0.000002343 0.000000269 21 6 0.000000084 -0.000001894 0.000003857 22 6 0.000000415 -0.000002842 -0.000001862 23 6 -0.000000124 0.000001086 -0.000000143 24 6 0.000000092 -0.000000448 -0.000001160 25 6 -0.000000179 0.000000225 0.000005159 26 6 0.000000241 -0.000001351 -0.000001283 27 6 -0.000000116 0.000001238 -0.000000755 28 6 0.000000131 -0.000000592 -0.000001112 29 6 -0.000000112 0.000001997 -0.000000395 30 6 -0.000000024 0.000001073 -0.000000595 31 6 -0.000000434 0.000001753 -0.000000175 32 1 0.000000233 -0.000001359 -0.000002123 33 1 0.000000127 -0.000001511 0.000001436 34 1 0.000000262 -0.000002520 0.000000888 35 1 -0.000000161 0.000002070 -0.000002434 36 1 -0.000000082 0.000001574 -0.000002914 37 1 0.000000069 0.000000719 -0.000004098 38 1 -0.000000251 0.000001535 0.000001828 39 1 -0.000000387 0.000002938 0.000000656 40 1 0.000000208 -0.000001456 -0.000000819 41 1 -0.000000450 0.000003566 0.000000540 42 1 0.000000219 -0.000003046 0.000003469 43 1 0.000000540 -0.000003814 -0.000002023 44 1 -0.000000374 0.000001185 0.000006084 45 1 0.000000367 -0.000002665 -0.000001608 46 1 -0.000000224 0.000001942 -0.000000646 47 1 0.000000179 -0.000001350 -0.000001098 48 1 -0.000000407 0.000003272 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000029 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 43 DE= -5.46D-12 DEPred=-4.71D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00030 0.00215 0.00323 0.00345 0.00462 Eigenvalues --- 0.00540 0.00983 0.01229 0.01342 0.01496 Eigenvalues --- 0.01787 0.01797 0.01895 0.02057 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02163 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02462 Eigenvalues --- 0.02506 0.02613 0.02945 0.03371 0.03818 Eigenvalues --- 0.04734 0.04886 0.05192 0.05586 0.05604 Eigenvalues --- 0.05669 0.05695 0.05873 0.06062 0.06504 Eigenvalues --- 0.07087 0.07876 0.08874 0.09334 0.12330 Eigenvalues --- 0.14316 0.14968 0.15486 0.15915 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16020 Eigenvalues --- 0.16068 0.16094 0.16287 0.16445 0.17295 Eigenvalues --- 0.17890 0.18474 0.19642 0.21278 0.22001 Eigenvalues --- 0.22510 0.22729 0.23187 0.23646 0.24022 Eigenvalues --- 0.24098 0.24497 0.24656 0.24948 0.25012 Eigenvalues --- 0.25100 0.25584 0.25858 0.26302 0.26487 Eigenvalues --- 0.27864 0.28505 0.29300 0.30776 0.31578 Eigenvalues --- 0.32120 0.32646 0.33924 0.34440 0.34453 Eigenvalues --- 0.34514 0.34542 0.34772 0.34908 0.35214 Eigenvalues --- 0.35400 0.35422 0.35426 0.35487 0.35514 Eigenvalues --- 0.35569 0.35638 0.35859 0.36018 0.36195 Eigenvalues --- 0.37517 0.41048 0.41745 0.41926 0.42384 Eigenvalues --- 0.42719 0.43256 0.44250 0.45678 0.45808 Eigenvalues --- 0.46535 0.46887 0.47187 0.47534 0.47600 Eigenvalues --- 0.47762 0.48567 0.49645 0.50815 0.51832 Eigenvalues --- 0.52721 0.53990 0.55287 0.56591 0.60793 Eigenvalues --- 0.63678 0.64724 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.52790353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41612 0.58388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 0.00000 -0.00000 2.07769 A47 2.20557 -0.00000 0.00000 -0.00000 0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 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2.11088 A73 2.07393 0.00000 -0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14020 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 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-3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.288564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714657 2.562756 2 9 0 -3.569176 -1.142517 1.732022 3 9 0 -7.010378 -1.112136 -1.438042 4 8 0 -0.873536 0.290067 -1.258576 5 7 0 -2.130560 2.040721 0.730556 6 7 0 1.550236 -1.017780 0.229939 7 7 0 -1.823208 2.743067 -0.382384 8 7 0 -3.484591 3.761602 0.750849 9 7 0 8.660761 0.930100 -1.670612 10 6 0 -1.561271 -0.209891 -0.138841 11 6 0 -0.886740 -1.562344 0.256223 12 6 0 -1.438032 0.801600 1.025507 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805334 -2.513830 -0.940645 15 6 0 0.478391 -1.383425 0.866269 16 6 0 -3.968976 -0.907373 0.461942 17 6 0 -3.519361 -0.242648 -1.770086 18 6 0 2.652132 -0.968639 1.055298 19 6 0 -5.304182 -1.134734 0.170910 20 6 0 -4.851016 -0.456748 -2.113541 21 6 0 -3.121982 2.659727 1.390067 22 6 0 2.404190 -1.316164 2.361073 23 6 0 -5.722441 -0.899766 -1.130614 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665507 3.762675 -0.326732 26 6 0 5.113883 -0.523055 1.273432 27 6 0 4.033633 -0.211666 -0.863703 28 6 0 6.325799 -0.139674 0.723539 29 6 0 5.240604 0.173345 -1.425487 30 6 0 6.396684 0.211787 -0.633152 31 6 0 7.644522 0.607673 -1.204991 32 1 0 -1.527089 -2.012023 1.021013 33 1 0 -0.380023 1.026587 1.182313 34 1 0 -1.859195 0.401370 1.947540 35 1 0 -0.152172 -2.100687 -1.710649 36 1 0 -1.796856 -2.678077 -1.370179 37 1 0 -0.403981 -3.479845 -0.623422 38 1 0 -1.072149 1.245344 -1.315322 39 1 0 -2.815608 0.095432 -2.522215 40 1 0 -5.989093 -1.482414 0.935017 41 1 0 -5.210901 -0.286359 -3.121927 42 1 0 -3.535387 2.283097 2.315335 43 1 0 3.087302 -1.361153 3.197147 44 1 0 -2.679794 4.528956 -1.089773 45 1 0 5.081110 -0.792640 2.323763 46 1 0 3.135084 -0.242941 -1.469319 47 1 0 7.219523 -0.111027 1.337601 48 1 0 5.294186 0.445072 -2.474406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076018 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336683 8.722108 3.130625 4.811789 7 N 5.930780 4.755721 6.548567 2.772507 1.351440 8 N 7.156583 5.002024 6.401230 4.786120 2.189804 9 N 9.352697 12.862543 15.805360 9.564635 11.110883 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672687 2.969938 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420108 2.919233 14 C 3.916140 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260420 9.980051 4.400987 5.660022 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959372 3.843693 6.111037 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140557 5.872923 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641465 11.141178 5.200957 6.618811 25 C 7.072912 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717198 12.437716 6.551443 7.703870 27 C 4.977164 8.087457 11.095534 4.948532 6.753680 28 C 6.077530 9.996662 13.545173 7.479564 8.732937 29 C 6.294673 9.450585 12.318245 6.117531 7.903776 30 C 6.767082 10.331822 13.496293 7.297491 8.827151 31 C 8.191656 11.723320 14.757308 8.524145 10.067383 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596912 2.072905 34 H 3.416382 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944288 6.934446 2.537803 5.198535 36 H 4.784365 3.888793 5.444041 3.110444 5.176051 37 H 3.821347 4.585812 7.064993 3.851771 5.940621 38 H 5.208330 4.606878 6.390253 0.977354 2.436899 39 H 6.469732 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866894 3.475088 6.139300 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186132 6.699471 44 H 8.006078 6.396807 7.120194 4.610775 3.131544 45 H 4.433167 8.677558 12.667175 7.033008 7.910400 46 H 4.909701 7.483643 10.182675 4.049388 6.146672 47 H 6.775564 10.845071 14.532601 8.508737 9.613667 48 H 7.118543 9.938494 12.445933 6.288328 8.242860 6 7 8 9 10 6 N 0.000000 7 N 5.089109 0.000000 8 N 6.961560 2.254290 0.000000 9 N 7.613534 10.717276 12.703954 0.000000 10 C 3.235763 2.974540 4.501496 10.398839 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587871 2.428952 3.609079 10.453286 1.547258 13 C 4.676125 3.424842 4.416669 11.841372 1.535096 14 C 3.026077 5.383558 7.029980 10.099528 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525190 4.317745 4.702917 12.939643 2.577686 17 C 5.504702 3.703667 4.731843 12.236855 2.548755 18 C 1.377609 5.989354 7.754175 6.865816 4.444596 19 C 6.855670 5.240291 5.255601 14.236375 3.867901 20 C 6.839787 4.733217 5.278856 13.589984 3.844840 21 C 6.058018 2.198941 1.324467 12.296032 3.606673 22 C 2.315168 6.471074 7.940672 7.774630 4.816461 23 C 7.399788 5.388330 5.502384 14.509187 4.332998 24 C 2.454815 6.710211 8.605062 5.395752 5.557419 25 C 6.398056 1.323694 1.353544 11.752185 4.127460 26 C 3.746092 7.844265 9.621077 4.833156 6.830100 27 C 2.830748 6.577591 8.655479 4.833741 5.641664 28 C 4.880647 8.714332 10.557672 3.511186 7.934387 29 C 4.216400 7.588740 9.681996 3.511445 6.933096 30 C 5.073935 8.604469 10.590384 2.591977 7.984435 31 C 6.468496 9.740354 11.731569 1.163402 9.303317 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968560 2.734477 4.159905 9.480731 2.160943 34 H 4.072881 3.303541 3.919839 11.137327 2.194398 35 H 2.799421 5.293260 7.178469 9.319607 2.833946 36 H 4.064480 5.510466 6.986893 11.066661 2.768327 37 H 3.257138 6.387248 7.988575 10.134780 3.502390 38 H 3.792949 1.917717 4.052221 9.744493 1.934181 39 H 5.279601 3.545943 4.959969 11.538152 2.710545 40 H 7.586468 6.078226 5.814306 15.074076 4.730549 41 H 7.581752 5.306504 5.862127 14.000325 4.714281 42 H 6.411570 3.228129 2.153177 12.902109 4.016853 43 H 3.359286 7.332856 8.684283 7.746507 5.836390 44 H 7.099372 2.103221 2.150446 11.912067 4.961053 45 H 4.111186 8.215476 9.827838 5.633539 7.108111 46 H 2.449407 5.889171 8.048950 5.652403 4.881292 47 H 5.847216 9.637177 11.398227 3.494347 8.904606 48 H 4.844645 7.766250 9.923133 3.495020 7.271941 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585993 6.197328 4.757814 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583226 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689077 8.337984 6.625892 4.732209 27 C 5.223853 5.876643 7.086710 5.359242 4.123781 28 C 7.366349 7.826509 9.445897 7.697998 5.979922 29 C 6.586738 7.141865 8.356904 6.633954 5.509478 30 C 7.548960 8.030056 9.459904 7.706660 6.310242 31 C 8.923372 9.354438 10.760416 9.011866 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465544 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362578 6.835662 8.595073 6.947595 4.863984 46 H 4.570929 5.313060 6.256339 4.578572 3.716678 47 H 8.305854 8.711116 10.422617 8.681140 6.876337 48 H 7.049107 7.596003 8.616049 6.950660 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827701 4.543818 4.997724 22 C 6.662662 7.301190 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809785 1.470284 9.276030 9.177971 25 C 4.912269 4.342229 7.250699 5.585236 5.076678 26 C 9.127132 9.158304 2.511244 10.494083 10.524979 27 C 8.141443 7.607247 2.482764 9.440194 8.975474 28 C 10.326674 10.156572 3.780619 11.685546 11.535630 29 C 9.462912 8.776605 3.762793 10.744862 10.134654 30 C 10.483256 9.991350 4.273867 11.805503 11.364385 31 C 11.829936 11.210471 5.702423 13.137656 12.573660 32 H 2.737814 3.858765 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631945 5.471890 5.749149 34 H 2.893266 4.122093 4.798447 4.169408 5.116614 35 H 4.551060 3.846272 4.098306 5.569249 4.994396 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102596 4.405538 5.371460 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798576 4.892434 7.953259 6.368212 5.533494 45 H 9.240325 9.540974 2.745890 10.611601 10.883456 46 H 7.391814 6.661239 2.670875 8.643312 8.014894 47 H 11.250932 11.180281 4.655777 12.619522 12.558973 48 H 9.811087 8.868351 4.630101 11.037159 10.191596 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823430 2.538618 9.812043 0.000000 25 C 2.090996 7.662946 5.632888 7.946847 0.000000 26 C 8.830242 3.025627 11.106181 1.403779 9.024794 27 C 8.032882 3.778118 9.783951 1.403216 7.807829 28 C 9.876308 4.409610 12.213750 2.425955 9.857737 29 C 9.167457 4.960032 11.019385 2.426836 8.751979 30 C 10.034482 5.219198 12.180156 2.803776 9.737864 31 C 11.263341 6.624126 13.451899 4.232350 10.817674 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824892 6.132038 4.663796 3.871284 34 H 2.646806 4.614909 5.108097 6.065310 4.137732 35 H 6.410597 4.871281 5.727700 4.901450 6.527718 36 H 6.153623 5.781509 4.316248 6.398545 6.582296 37 H 7.009708 4.634064 5.932964 5.355651 7.593195 38 H 3.677149 5.671167 5.124532 5.635075 3.138958 39 H 4.687796 7.285973 3.372928 7.434840 4.276839 40 H 5.058135 8.515191 2.162733 9.989965 6.336339 41 H 5.779369 9.439990 2.145523 9.850648 5.539568 42 H 1.081145 6.945167 5.175750 8.213069 3.150613 43 H 7.615000 1.080595 9.826188 2.948846 8.471491 44 H 3.136743 8.480605 6.223374 8.508406 1.081491 45 H 8.948818 2.727887 11.342879 2.165832 9.369423 46 H 7.466756 4.044492 8.888300 2.147339 7.141241 47 H 10.706379 5.068262 13.198811 3.408811 10.746599 48 H 9.522118 5.902193 11.179465 3.409985 8.886828 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520828 8.394508 33 H 5.709000 5.019941 6.821927 6.254605 7.062830 34 H 7.066314 6.557767 8.293674 7.863615 8.651904 35 H 6.254997 4.669762 7.192701 5.859571 7.028232 36 H 7.706563 6.350930 8.763828 7.593386 8.719440 37 H 6.541214 5.516443 7.632888 6.771295 7.738041 38 H 6.935118 5.328775 7.797747 6.404074 7.570803 39 H 8.812847 7.053869 9.703377 8.130894 9.404702 40 H 11.149482 10.261833 12.389683 11.593947 12.599085 41 H 11.223919 9.516647 12.161603 10.598264 11.881842 42 H 9.152591 8.580221 10.278454 9.770508 10.565507 43 H 2.917210 4.325201 4.254246 5.325424 5.300692 44 H 9.583786 8.221600 10.304607 9.045261 10.061257 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382603 3.251911 0.000000 34 H 10.015071 2.606379 1.778881 0.000000 35 H 8.269180 3.059450 4.266261 4.749375 0.000000 36 H 9.998153 2.496839 4.716690 4.527046 1.776031 37 H 9.045685 2.473871 4.854809 4.877635 1.774132 38 H 8.740660 4.034336 2.600975 3.460924 3.492644 39 H 10.555178 4.319272 4.530193 4.581161 3.546191 40 H 13.957921 4.494147 6.149627 4.650796 6.438280 41 H 13.028271 5.806233 6.602098 6.116077 5.556459 42 H 11.840190 4.914935 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667248 5.397762 5.926851 44 H 11.044512 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844877 5.868259 7.052307 6.736074 46 H 4.596569 5.573801 4.582448 6.085464 3.783584 47 H 2.676179 8.956407 7.685791 9.113599 8.221463 48 H 2.676178 8.048917 6.775426 8.409897 6.060283 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420184 7.187037 4.508453 5.357785 4.701598 43 H 6.815406 5.592375 6.667626 8.347280 9.354832 44 H 7.266329 8.338927 3.662992 4.661167 7.154565 45 H 8.031594 6.781828 7.433633 9.307541 11.178273 46 H 5.501250 4.870120 4.465368 6.052588 9.516708 47 H 9.757916 8.562263 8.810764 10.753821 13.285718 48 H 7.826638 7.162417 6.520286 8.117469 11.943691 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610399 0.000000 44 H 5.807186 4.167815 9.291419 0.000000 45 H 11.654928 9.149003 2.249728 10.010157 0.000000 46 H 8.508141 8.074631 4.798811 7.531790 4.298448 47 H 13.207331 11.061460 4.700636 11.199021 2.451514 48 H 10.550409 10.211823 6.348173 9.065301 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112415045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.68D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000003141 -0.000002115 2 9 0.000000305 -0.000002321 -0.000000766 3 9 -0.000000168 0.000001412 -0.000000213 4 8 -0.000000195 0.000001483 0.000000599 5 7 0.000000055 -0.000001060 0.000002930 6 7 0.000000070 -0.000000238 -0.000001344 7 7 -0.000000212 0.000000366 0.000003766 8 7 -0.000000029 -0.000001078 0.000005189 9 7 -0.000000290 0.000002445 -0.000000025 10 6 -0.000000010 0.000000064 0.000000080 11 6 0.000000114 -0.000000375 -0.000001654 12 6 0.000000105 -0.000001336 0.000001306 13 6 -0.000000060 0.000000420 -0.000000005 14 6 -0.000000025 0.000001086 -0.000002856 15 6 0.000000212 -0.000001066 -0.000001657 16 6 0.000000107 -0.000000783 -0.000000393 17 6 -0.000000254 0.000001984 0.000000341 18 6 0.000000197 -0.000001193 -0.000001479 19 6 0.000000087 -0.000000482 -0.000000485 20 6 -0.000000306 0.000002341 0.000000275 21 6 0.000000075 -0.000001875 0.000003838 22 6 0.000000420 -0.000002817 -0.000001867 23 6 -0.000000110 0.000001105 -0.000000160 24 6 0.000000092 -0.000000451 -0.000001157 25 6 -0.000000269 0.000000266 0.000005174 26 6 0.000000214 -0.000001352 -0.000001287 27 6 -0.000000118 0.000001236 -0.000000761 28 6 0.000000106 -0.000000627 -0.000000977 29 6 -0.000000239 0.000001971 -0.000000445 30 6 -0.000000096 0.000001060 -0.000000579 31 6 -0.000000202 0.000001812 -0.000000272 32 1 0.000000247 -0.000001354 -0.000002137 33 1 0.000000128 -0.000001496 0.000001435 34 1 0.000000265 -0.000002511 0.000000893 35 1 -0.000000153 0.000002074 -0.000002448 36 1 -0.000000081 0.000001574 -0.000002912 37 1 0.000000069 0.000000724 -0.000004103 38 1 -0.000000260 0.000001538 0.000001811 39 1 -0.000000377 0.000002943 0.000000648 40 1 0.000000204 -0.000001456 -0.000000817 41 1 -0.000000449 0.000003568 0.000000538 42 1 0.000000226 -0.000003046 0.000003476 43 1 0.000000535 -0.000003812 -0.000002010 44 1 -0.000000373 0.000001169 0.000006095 45 1 0.000000389 -0.000002638 -0.000001609 46 1 -0.000000206 0.000001926 -0.000000643 47 1 0.000000200 -0.000001327 -0.000001087 48 1 -0.000000391 0.000003268 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 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 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 44 DE= 1.64D-11 DEPred=-4.29D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00037 0.00214 0.00290 0.00334 0.00458 Eigenvalues --- 0.00544 0.00987 0.01240 0.01346 0.01495 Eigenvalues --- 0.01783 0.01798 0.01898 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02163 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02461 Eigenvalues --- 0.02505 0.02622 0.02946 0.03333 0.03824 Eigenvalues --- 0.04735 0.04894 0.05191 0.05586 0.05603 Eigenvalues --- 0.05670 0.05712 0.05884 0.06059 0.06502 Eigenvalues --- 0.07085 0.07897 0.08845 0.09334 0.12345 Eigenvalues --- 0.14067 0.14983 0.15466 0.15916 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16014 0.16020 Eigenvalues --- 0.16062 0.16094 0.16264 0.16445 0.17303 Eigenvalues --- 0.17882 0.18515 0.19727 0.21124 0.21961 Eigenvalues --- 0.22483 0.22734 0.23237 0.23690 0.24015 Eigenvalues --- 0.24112 0.24483 0.24659 0.24949 0.25012 Eigenvalues --- 0.25102 0.25592 0.25860 0.26283 0.26530 Eigenvalues --- 0.27865 0.28521 0.29303 0.30655 0.31626 Eigenvalues --- 0.32071 0.32671 0.33776 0.34440 0.34450 Eigenvalues --- 0.34515 0.34533 0.34774 0.34919 0.35216 Eigenvalues --- 0.35400 0.35420 0.35441 0.35484 0.35515 Eigenvalues --- 0.35552 0.35619 0.35863 0.35987 0.36206 Eigenvalues --- 0.37503 0.41065 0.41740 0.41864 0.42409 Eigenvalues --- 0.42697 0.43292 0.44180 0.45416 0.45783 Eigenvalues --- 0.46534 0.46893 0.47205 0.47520 0.47602 Eigenvalues --- 0.47751 0.48577 0.49636 0.50750 0.51832 Eigenvalues --- 0.52734 0.53896 0.55327 0.56583 0.60874 Eigenvalues --- 0.63534 0.64689 1.25842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.87997663D-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= 3.72213251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.038364D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562754 2 9 0 -3.569174 -1.142511 1.732025 3 9 0 -7.010381 -1.112130 -1.438032 4 8 0 -0.873536 0.290059 -1.258581 5 7 0 -2.130552 2.040721 0.730549 6 7 0 1.550234 -1.017783 0.229940 7 7 0 -1.823201 2.743062 -0.382394 8 7 0 -3.484576 3.761607 0.750841 9 7 0 8.660753 0.930124 -1.670604 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562349 0.256222 12 6 0 -1.438026 0.801598 1.025501 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805337 -2.513837 -0.940644 15 6 0 0.478389 -1.383432 0.866268 16 6 0 -3.968977 -0.907369 0.461946 17 6 0 -3.519364 -0.242652 -1.770085 18 6 0 2.652130 -0.968645 1.055298 19 6 0 -5.304183 -1.134727 0.170916 20 6 0 -4.851019 -0.456750 -2.113537 21 6 0 -3.121969 2.659733 1.390061 22 6 0 2.404189 -1.316176 2.361072 23 6 0 -5.722443 -0.899762 -1.130608 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665496 3.762674 -0.326744 26 6 0 5.113882 -0.523064 1.273431 27 6 0 4.033627 -0.211652 -0.863697 28 6 0 6.325797 -0.139678 0.723540 29 6 0 5.240597 0.173365 -1.425480 30 6 0 6.396679 0.211799 -0.633148 31 6 0 7.644515 0.607692 -1.204985 32 1 0 -1.527092 -2.012025 1.021013 33 1 0 -0.380016 1.026583 1.182305 34 1 0 -1.859188 0.401372 1.947536 35 1 0 -0.152174 -2.100697 -1.710648 36 1 0 -1.796860 -2.678082 -1.370179 37 1 0 -0.403987 -3.479852 -0.623419 38 1 0 -1.072147 1.245335 -1.315329 39 1 0 -2.815610 0.095423 -2.522217 40 1 0 -5.989094 -1.482403 0.935026 41 1 0 -5.210906 -0.286363 -3.121923 42 1 0 -3.535372 2.283107 2.315332 43 1 0 3.087301 -1.361168 3.197146 44 1 0 -2.679783 4.528952 -1.089787 45 1 0 5.081112 -0.792662 2.323759 46 1 0 3.135076 -0.242921 -1.469312 47 1 0 7.219522 -0.111038 1.337600 48 1 0 5.294177 0.445104 -2.474396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076024 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811782 7 N 5.930787 4.755720 6.548566 2.772507 1.351440 8 N 7.156589 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862536 15.805359 9.564629 11.110861 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959377 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140560 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141178 5.200956 6.618800 25 C 7.072919 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437716 6.551445 7.703865 27 C 4.977163 8.087451 11.095532 4.948524 6.753659 28 C 6.077530 9.996658 13.545173 7.479564 8.732928 29 C 6.294673 9.450578 12.318243 6.117523 7.903753 30 C 6.767082 10.331816 13.496291 7.297487 8.827133 31 C 8.191656 11.723313 14.757306 8.524140 10.067363 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271144 3.895881 7.443252 2.596912 2.072905 34 H 3.416386 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944291 6.934450 2.537802 5.198534 36 H 4.784363 3.888797 5.444044 3.110441 5.176052 37 H 3.821342 4.585814 7.064995 3.851770 5.940621 38 H 5.208336 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325147 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866899 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186136 6.699473 44 H 8.006086 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677557 12.667176 7.033013 7.910402 46 H 4.909701 7.483635 10.182673 4.049376 6.146645 47 H 6.775565 10.845067 14.532601 8.508738 9.613660 48 H 7.118542 9.938485 12.445930 6.288316 8.242831 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613534 10.717254 12.703925 0.000000 10 C 3.235760 2.974539 4.501497 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587864 2.428953 3.609079 10.453270 1.547258 13 C 4.676124 3.424842 4.416671 11.841367 1.535096 14 C 3.026080 5.383556 7.029981 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525188 4.317744 4.702918 12.939638 2.577686 17 C 5.504702 3.703666 4.731846 12.236852 2.548755 18 C 1.377609 5.989351 7.754169 6.865816 4.444594 19 C 6.855669 5.240290 5.255603 14.236371 3.867901 20 C 6.839787 4.733216 5.278860 13.589982 3.844841 21 C 6.058010 2.198941 1.324467 12.296006 3.606674 22 C 2.315168 6.471078 7.940672 7.774630 4.816462 23 C 7.399787 5.388329 5.502387 14.509184 4.332998 24 C 2.454815 6.710202 8.605050 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752158 4.127460 26 C 3.746092 7.844263 9.621070 4.833156 6.830099 27 C 2.830747 6.577570 8.655455 4.833741 5.641657 28 C 4.880646 8.714324 10.557660 3.511186 7.934385 29 C 4.216400 7.588715 9.681967 3.511445 6.933088 30 C 5.073935 8.604452 10.590361 2.591977 7.984429 31 C 6.468496 9.740334 11.731543 1.163402 9.303311 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480713 2.160943 34 H 4.072874 3.303541 3.919839 11.137311 2.194398 35 H 2.799424 5.293259 7.178470 9.319612 2.833946 36 H 4.064482 5.510465 6.986895 11.066666 2.768327 37 H 3.257143 6.387247 7.988576 10.134792 3.502390 38 H 3.792947 1.917716 4.052221 9.744482 1.934181 39 H 5.279601 3.545943 4.959972 11.538150 2.710545 40 H 7.586467 6.078225 5.814307 15.074071 4.730549 41 H 7.581753 5.306504 5.862131 14.000325 4.714281 42 H 6.411562 3.228129 2.153178 12.902082 4.016855 43 H 3.359286 7.332860 8.684284 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912039 4.961052 45 H 4.111187 8.215482 9.827840 5.633539 7.108113 46 H 2.449407 5.889142 8.048920 5.652403 4.881281 47 H 5.847215 9.637173 11.398218 3.494347 8.904604 48 H 4.844644 7.766218 9.923096 3.495020 7.271931 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583217 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689073 8.337984 6.625893 4.732209 27 C 5.223852 5.876626 7.086705 5.359249 4.123780 28 C 7.366349 7.826502 9.445896 7.698001 5.979922 29 C 6.586737 7.141847 8.356898 6.633961 5.509478 30 C 7.548960 8.030042 9.459900 7.706664 6.310242 31 C 8.923371 9.354423 10.760411 9.011871 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835663 8.595075 6.947593 4.863984 46 H 4.570928 5.313039 6.256332 4.578582 3.716677 47 H 8.305854 8.711111 10.422616 8.681141 6.876337 48 H 7.049106 7.595981 8.616042 6.950669 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309093 6.827694 4.543820 4.997728 22 C 6.662661 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342230 7.250694 5.585237 5.076680 26 C 9.127131 9.158305 2.511244 10.494081 10.524980 27 C 8.141438 7.607244 2.482764 9.440190 8.975473 28 C 10.326671 10.156572 3.780619 11.685544 11.535630 29 C 9.462906 8.776601 3.762793 10.744857 10.134652 30 C 10.483252 9.991348 4.273867 11.805499 11.364383 31 C 11.829931 11.210469 5.702423 13.137652 12.573658 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492556 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803160 7.102589 4.405542 5.371464 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953255 6.368211 5.533494 45 H 9.240325 9.540977 2.745890 10.611601 10.883458 46 H 7.391807 6.661234 2.670874 8.643308 8.014891 47 H 11.250930 11.180282 4.655777 12.619520 12.558974 48 H 9.811080 8.868346 4.630101 11.037154 10.191592 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823418 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946836 0.000000 26 C 8.830234 3.025627 11.106180 1.403779 9.024790 27 C 8.032859 3.778118 9.783948 1.403216 7.807806 28 C 9.876296 4.409610 12.213750 2.425955 9.857728 29 C 9.167431 4.960032 11.019383 2.426837 8.751952 30 C 10.034461 5.219198 12.180154 2.803776 9.737844 31 C 11.263317 6.624126 13.451897 4.232350 10.817650 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824893 6.132038 4.663785 3.871284 34 H 2.646806 4.614908 5.108097 6.065301 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634063 5.932966 5.355657 7.593195 38 H 3.677149 5.671171 5.124531 5.635072 3.138958 39 H 4.687799 7.285975 3.372928 7.434841 4.276840 40 H 5.058137 8.515189 2.162733 9.989962 6.336339 41 H 5.779372 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945165 5.175755 8.213056 3.150613 43 H 7.615000 1.080595 9.826187 2.948847 8.471495 44 H 3.136743 8.480609 6.223374 8.508396 1.081491 45 H 8.948818 2.727888 11.342880 2.165832 9.369428 46 H 7.466728 4.044492 8.888297 2.147339 7.141211 47 H 10.706370 5.068262 13.198811 3.408811 10.746593 48 H 9.522086 5.902193 11.179461 3.409985 8.886792 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708995 5.019920 6.821917 6.254583 7.062813 34 H 7.066308 6.557752 8.293665 7.863598 8.651890 35 H 6.254997 4.669769 7.192702 5.859578 7.028236 36 H 7.706564 6.350935 8.763830 7.593392 8.719444 37 H 6.541216 5.516455 7.632892 6.771308 7.738051 38 H 6.935119 5.328763 7.797745 6.404060 7.570794 39 H 8.812849 7.053867 9.703378 8.130890 9.404701 40 H 11.149480 10.261829 12.389680 11.593942 12.599081 41 H 11.223921 9.516646 12.161604 10.598262 11.881842 42 H 9.152582 8.580198 10.278441 9.770482 10.565485 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583782 8.221577 10.304597 9.045233 10.061237 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382585 3.251913 0.000000 34 H 10.015056 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045696 2.473871 4.854808 4.877635 1.774132 38 H 8.740650 4.034336 2.600976 3.460924 3.492643 39 H 10.555176 4.319271 4.530194 4.581161 3.546193 40 H 13.957917 4.494147 6.149626 4.650796 6.438285 41 H 13.028270 5.806231 6.602098 6.116078 5.556463 42 H 11.840166 4.914938 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667250 5.397762 5.926849 44 H 11.044487 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868261 7.052307 6.736072 46 H 4.596569 5.573801 4.582421 6.085445 3.783595 47 H 2.676179 8.956408 7.685785 9.113593 8.221463 48 H 2.676178 8.048917 6.775400 8.409877 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815405 5.592373 6.667631 8.347283 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031593 6.781825 7.433639 9.307545 11.178272 46 H 5.501258 4.870136 4.465350 6.052583 9.516703 47 H 9.757917 8.562266 8.810764 10.753823 13.285716 48 H 7.826646 7.162434 6.520267 8.117463 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807187 4.167815 9.291424 0.000000 45 H 11.654931 9.149001 2.249729 10.010162 0.000000 46 H 8.508139 8.074604 4.798811 7.531760 4.298448 47 H 13.207332 11.061449 4.700636 11.199016 2.451514 48 H 10.550407 10.211791 6.348173 9.065263 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114742817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003140 -0.000002091 2 9 0.000000310 -0.000002322 -0.000000777 3 9 -0.000000163 0.000001410 -0.000000212 4 8 -0.000000206 0.000001485 0.000000616 5 7 0.000000075 -0.000001065 0.000002887 6 7 0.000000025 -0.000000261 -0.000001320 7 7 -0.000000193 0.000000399 0.000003758 8 7 -0.000000019 -0.000001089 0.000005148 9 7 -0.000000283 0.000002435 -0.000000027 10 6 0.000000005 0.000000081 0.000000045 11 6 0.000000153 -0.000000403 -0.000001626 12 6 0.000000117 -0.000001353 0.000001309 13 6 -0.000000038 0.000000422 0.000000025 14 6 -0.000000027 0.000001096 -0.000002850 15 6 0.000000229 -0.000001038 -0.000001714 16 6 0.000000127 -0.000000787 -0.000000374 17 6 -0.000000281 0.000001990 0.000000307 18 6 0.000000202 -0.000001184 -0.000001530 19 6 0.000000063 -0.000000489 -0.000000499 20 6 -0.000000287 0.000002345 0.000000283 21 6 0.000000018 -0.000001845 0.000003883 22 6 0.000000425 -0.000002804 -0.000001851 23 6 -0.000000118 0.000001099 -0.000000165 24 6 0.000000087 -0.000000440 -0.000001167 25 6 -0.000000276 0.000000242 0.000005215 26 6 0.000000207 -0.000001349 -0.000001284 27 6 -0.000000115 0.000001222 -0.000000722 28 6 0.000000125 -0.000000606 -0.000001009 29 6 -0.000000218 0.000001973 -0.000000450 30 6 -0.000000105 0.000001044 -0.000000569 31 6 -0.000000224 0.000001817 -0.000000267 32 1 0.000000237 -0.000001350 -0.000002139 33 1 0.000000127 -0.000001497 0.000001435 34 1 0.000000258 -0.000002514 0.000000900 35 1 -0.000000156 0.000002071 -0.000002447 36 1 -0.000000084 0.000001573 -0.000002915 37 1 0.000000069 0.000000724 -0.000004105 38 1 -0.000000256 0.000001542 0.000001806 39 1 -0.000000380 0.000002949 0.000000657 40 1 0.000000206 -0.000001461 -0.000000817 41 1 -0.000000447 0.000003568 0.000000548 42 1 0.000000222 -0.000003061 0.000003472 43 1 0.000000551 -0.000003810 -0.000001998 44 1 -0.000000367 0.000001168 0.000006096 45 1 0.000000368 -0.000002637 -0.000001607 46 1 -0.000000207 0.000001920 -0.000000651 47 1 0.000000199 -0.000001324 -0.000001092 48 1 -0.000000385 0.000003251 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 45 Trust test= 0.00D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00203 0.00307 0.00329 0.00461 Eigenvalues --- 0.00551 0.00984 0.01233 0.01346 0.01496 Eigenvalues --- 0.01793 0.01804 0.01899 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02461 Eigenvalues --- 0.02506 0.02621 0.02945 0.03332 0.03823 Eigenvalues --- 0.04733 0.04902 0.05196 0.05586 0.05603 Eigenvalues --- 0.05670 0.05736 0.05892 0.06057 0.06512 Eigenvalues --- 0.07091 0.07930 0.08838 0.09339 0.12355 Eigenvalues --- 0.13978 0.14997 0.15451 0.15917 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16014 0.16021 Eigenvalues --- 0.16056 0.16094 0.16267 0.16443 0.17309 Eigenvalues --- 0.17911 0.18513 0.19720 0.21061 0.21945 Eigenvalues --- 0.22474 0.22728 0.23254 0.23715 0.24009 Eigenvalues --- 0.24112 0.24489 0.24665 0.24950 0.25013 Eigenvalues --- 0.25104 0.25609 0.25863 0.26267 0.26502 Eigenvalues --- 0.27875 0.28529 0.29306 0.30629 0.31645 Eigenvalues --- 0.32063 0.32693 0.33671 0.34436 0.34442 Eigenvalues --- 0.34514 0.34533 0.34777 0.34923 0.35218 Eigenvalues --- 0.35400 0.35419 0.35442 0.35483 0.35515 Eigenvalues --- 0.35547 0.35615 0.35867 0.35978 0.36221 Eigenvalues --- 0.37513 0.41071 0.41706 0.41860 0.42407 Eigenvalues --- 0.42704 0.43304 0.44180 0.45300 0.45800 Eigenvalues --- 0.46544 0.46896 0.47212 0.47516 0.47606 Eigenvalues --- 0.47745 0.48571 0.49656 0.50830 0.51860 Eigenvalues --- 0.52743 0.53854 0.55361 0.56625 0.60974 Eigenvalues --- 0.63412 0.64781 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.45708064D-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= 4.19659974D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 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-3.14084 D102 0.00239 -0.00000 0.00000 -0.00002 -0.00002 0.00238 D103 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00041 D104 -3.13955 -0.00000 0.00000 -0.00002 -0.00002 -3.13956 D105 3.14109 0.00000 0.00000 0.00001 0.00001 3.14110 D106 0.00053 0.00000 0.00000 0.00001 0.00001 0.00053 D107 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 -0.00000 0.00000 0.00001 0.00001 3.13961 D112 -0.00118 -0.00000 0.00000 0.00001 0.00001 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00001 0.00001 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.731691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714609 2.562750 2 9 0 -3.569180 -1.142564 1.731998 3 9 0 -7.010366 -1.112146 -1.438082 4 8 0 -0.873538 0.290115 -1.258552 5 7 0 -2.130597 2.040716 0.730606 6 7 0 1.550245 -1.017771 0.229924 7 7 0 -1.823242 2.743089 -0.382315 8 7 0 -3.484647 3.761580 0.750925 9 7 0 8.660804 0.929986 -1.670639 10 6 0 -1.561276 -0.209873 -0.138832 11 6 0 -0.886733 -1.562327 0.256209 12 6 0 -1.438055 0.801597 1.025536 13 6 0 -3.038200 -0.457631 -0.476220 14 6 0 -0.805319 -2.513792 -0.940675 15 6 0 0.478397 -1.383404 0.866256 16 6 0 -3.968977 -0.907395 0.461922 17 6 0 -3.519358 -0.242613 -1.770088 18 6 0 2.652138 -0.968616 1.055286 19 6 0 -5.304178 -1.134763 0.170878 20 6 0 -4.851008 -0.456719 -2.113555 21 6 0 -3.122031 2.659696 1.390123 22 6 0 2.404191 -1.316118 2.361067 23 6 0 -5.722433 -0.899769 -1.130643 24 6 0 3.948829 -0.565552 0.491490 25 6 0 -2.665554 3.762686 -0.326649 26 6 0 5.113864 -0.522917 1.273456 27 6 0 4.033681 -0.211822 -0.863755 28 6 0 6.325788 -0.139567 0.723560 29 6 0 5.240661 0.173158 -1.425543 30 6 0 6.396711 0.211731 -0.633172 31 6 0 7.644558 0.607585 -1.205015 32 1 0 -1.527077 -2.012023 1.020993 33 1 0 -0.380050 1.026593 1.182354 34 1 0 -1.859220 0.401344 1.947559 35 1 0 -0.152161 -2.100631 -1.710672 36 1 0 -1.796841 -2.678040 -1.370211 37 1 0 -0.403958 -3.479808 -0.623468 38 1 0 -1.072160 1.245391 -1.315280 39 1 0 -2.815604 0.095492 -2.522206 40 1 0 -5.989090 -1.482468 0.934973 41 1 0 -5.210890 -0.286310 -3.121939 42 1 0 -3.535440 2.283041 2.315379 43 1 0 3.087301 -1.361104 3.197142 44 1 0 -2.679843 4.528984 -1.089673 45 1 0 5.081060 -0.792365 2.323821 46 1 0 3.135156 -0.243198 -1.469401 47 1 0 7.219489 -0.110814 1.337652 48 1 0 5.294272 0.444759 -2.474493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611067 4.273458 6.297557 0.000000 5 N 5.075978 3.633947 6.201282 2.932840 0.000000 6 N 2.562360 5.336695 8.722110 3.130631 4.811821 7 N 5.930738 4.755725 6.548568 2.772510 1.351440 8 N 7.156542 5.002027 6.401223 4.786121 2.189804 9 N 9.352697 12.862577 15.805377 9.564671 11.110987 10 C 3.861553 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090255 6.369628 2.392951 3.841115 12 C 3.672650 2.969939 6.386116 2.407769 1.449832 13 C 5.017666 2.372193 4.139042 2.420109 2.919231 14 C 3.916157 4.081957 6.380802 2.822693 5.029223 15 C 1.749960 4.146129 7.839970 3.023773 4.306953 16 C 5.229507 1.352123 3.591934 3.738422 3.484708 17 C 6.259415 3.616214 3.612957 2.746967 3.660016 18 C 2.538005 6.260430 9.980053 4.400982 5.660039 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405264 4.111173 2.355563 4.136310 4.661231 21 C 5.959333 3.843696 6.111030 4.205486 1.342028 22 C 1.711999 6.008910 10.154261 5.140538 5.872906 23 C 7.497773 3.590287 1.341042 4.994393 5.001199 24 C 3.979136 7.641483 11.141183 5.200965 6.618853 25 C 7.072869 5.395928 6.623946 4.017277 2.090252 26 C 4.702430 8.717194 12.437708 6.551418 7.703837 27 C 4.977166 8.087503 11.095558 4.948597 6.753831 28 C 6.077528 9.996667 13.545170 7.479552 8.732934 29 C 6.294674 9.450634 12.318272 6.117597 7.903935 30 C 6.767081 10.331850 13.496305 7.297518 8.827234 31 C 8.191656 11.723352 14.757323 8.524178 10.067479 32 H 2.767177 2.330595 6.076453 3.305038 4.107707 33 H 3.271090 3.895882 7.443251 2.596912 2.072905 34 H 3.416350 2.313889 6.347246 3.356052 2.059650 35 H 4.384940 4.944278 6.934435 2.537808 5.198538 36 H 4.784380 3.888775 5.444031 3.110450 5.176048 37 H 3.821379 4.585800 7.064987 3.851774 5.940621 38 H 5.208297 4.606879 6.390254 0.977354 2.436900 39 H 6.469721 4.494320 4.497749 2.325149 3.851482 40 H 6.938210 2.570360 2.609891 5.841444 5.229011 41 H 8.360953 5.195103 2.599133 4.755744 5.453931 42 H 5.866859 3.475088 6.139289 4.881645 2.131621 43 H 2.446120 6.819321 11.113513 6.186112 6.699450 44 H 8.006035 6.396811 7.120194 4.610777 3.131544 45 H 4.433162 8.677531 12.667152 7.032951 7.910289 46 H 4.909706 7.483711 10.182714 4.049507 6.146905 47 H 6.775561 10.845063 14.532589 8.508708 9.613619 48 H 7.118545 9.938558 12.445972 6.288427 8.243083 6 7 8 9 10 6 N 0.000000 7 N 5.089138 0.000000 8 N 6.961593 2.254290 0.000000 9 N 7.613537 10.717385 12.704089 0.000000 10 C 3.235776 2.974541 4.501496 10.398876 0.000000 11 C 2.497217 4.452120 5.944568 10.053846 1.562113 12 C 3.587901 2.428952 3.609079 10.453363 1.547258 13 C 4.676133 3.424844 4.416667 11.841402 1.535096 14 C 3.026064 5.383562 7.029979 10.099502 2.553912 15 C 1.299024 4.887169 6.495374 8.873522 2.558836 16 C 5.525198 4.317748 4.702917 12.939673 2.577686 17 C 5.504706 3.703665 4.731836 12.236879 2.548755 18 C 1.377609 5.989364 7.754194 6.865816 4.444600 19 C 6.855676 5.240293 5.255600 14.236400 3.867901 20 C 6.839789 4.733216 5.278848 13.590003 3.844841 21 C 6.058051 2.198941 1.324467 12.296152 3.606672 22 C 2.315168 6.471051 7.940654 7.774628 4.816451 23 C 7.399791 5.388330 5.502378 14.509207 4.332998 24 C 2.454816 6.710249 8.605111 5.395752 5.557434 25 C 6.398086 1.323694 1.353544 11.752314 4.127460 26 C 3.746094 7.844222 9.621037 4.833156 6.830084 27 C 2.830750 6.577754 8.655656 4.833741 5.641725 28 C 4.880649 8.714320 10.557667 3.511186 7.934384 29 C 4.216402 7.588913 9.682188 3.511444 6.933158 30 C 5.073938 8.604554 10.590486 2.591977 7.984465 31 C 6.468499 9.740454 11.731691 1.163402 9.303352 32 H 3.329300 4.966698 6.102419 10.940439 2.143388 33 H 2.968600 2.734475 4.159905 9.480820 2.160943 34 H 4.072911 3.303540 3.919838 11.137401 2.194398 35 H 2.799408 5.293267 7.178471 9.319581 2.833947 36 H 4.064469 5.510470 6.986889 11.066636 2.768327 37 H 3.257118 6.387251 7.988573 10.134731 3.502390 38 H 3.792963 1.917720 4.052222 9.744555 1.934181 39 H 5.279603 3.545939 4.959961 11.538175 2.710545 40 H 7.586475 6.078229 5.814306 15.074101 4.730549 41 H 7.581753 5.306501 5.862116 14.000341 4.714282 42 H 6.411604 3.228129 2.153178 12.902227 4.016851 43 H 3.359286 7.332827 8.684260 7.746503 5.836380 44 H 7.099399 2.103221 2.150446 11.912203 4.961053 45 H 4.111188 8.215351 9.827703 5.633539 7.108065 46 H 2.449410 5.889429 8.049216 5.652402 4.881392 47 H 5.847218 9.637118 11.398167 3.494347 8.904586 48 H 4.844647 7.766501 9.923409 3.495020 7.272028 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526977 2.530097 0.000000 14 C 1.531158 3.906167 3.070712 0.000000 15 C 1.505905 2.910736 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815301 4.491014 17 C 3.574666 3.638366 1.397083 3.634857 4.922779 18 C 3.676224 4.456929 5.914944 4.280822 2.221020 19 C 4.438909 4.407588 2.451918 4.834977 5.829541 20 C 4.749066 4.804737 2.442773 4.687728 6.175806 21 C 4.909969 2.534015 3.634280 6.129009 5.439133 22 C 3.914234 4.585980 6.197323 4.757823 2.438784 23 C 5.074084 5.089170 2.798010 5.178722 6.532365 24 C 4.942831 5.583263 7.054550 5.333728 3.585140 25 C 5.644439 3.478967 4.239377 6.575080 6.147332 26 C 6.174328 6.689054 8.337972 6.625910 4.732209 27 C 5.223855 5.876763 7.086756 5.359189 4.123784 28 C 7.366351 7.826509 9.445894 7.698007 5.979923 29 C 6.586740 7.141986 8.356951 6.633903 5.509481 30 C 7.548963 8.030120 9.459928 7.706638 6.310245 31 C 8.923375 9.354510 10.760443 9.011842 7.720626 32 H 1.094149 2.815032 2.634630 2.149615 2.107375 33 H 2.795886 1.092973 3.466922 4.149992 2.577777 34 H 2.768104 1.089820 2.828876 4.236817 3.133527 35 H 2.167484 4.190858 3.542957 1.090969 2.748195 36 H 2.172177 4.239835 2.696369 1.092975 3.443047 37 H 2.164171 4.703084 4.011790 1.093114 2.718959 38 H 3.222924 2.410447 2.733060 3.787214 3.751518 39 H 3.766762 3.870749 2.131092 3.653881 4.951691 40 H 5.147926 5.092845 3.427755 5.608312 6.468610 41 H 5.633688 5.711338 3.427793 5.397096 7.034011 42 H 5.103203 2.873568 3.943546 6.408202 5.626158 43 H 4.947982 5.465528 7.199418 5.796784 3.498558 44 H 6.490817 4.462013 5.036971 7.289495 6.982583 45 H 6.362579 6.835578 8.595037 6.947640 4.863983 46 H 4.570932 5.313244 6.256413 4.578481 3.716682 47 H 8.305856 8.711084 10.422600 8.681165 6.876338 48 H 7.049110 7.596168 8.616118 6.950585 6.139661 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647931 6.826213 0.000000 19 C 1.385340 2.783678 8.007043 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781932 4.309083 6.827722 4.543814 4.997716 22 C 6.662662 7.301184 1.373790 8.015533 8.567305 23 C 2.368740 2.386270 8.655429 1.387125 1.386287 24 C 7.925237 7.809791 1.470284 9.276041 9.177975 25 C 4.912271 4.342225 7.250711 5.585237 5.076674 26 C 9.127125 9.158289 2.511243 10.494076 10.524966 27 C 8.141485 7.607285 2.482765 9.440228 8.975504 28 C 10.326674 10.156564 3.780618 11.685546 11.535622 29 C 9.462956 8.776645 3.762793 10.744898 10.134687 30 C 10.483280 9.991368 4.273868 11.805522 11.364398 31 C 11.829963 11.210493 5.702423 13.137679 12.573677 32 H 2.737817 3.858773 4.307634 3.969732 4.826270 33 H 4.140015 4.492555 3.631965 5.471890 5.749147 34 H 2.893266 4.122091 4.798467 4.169408 5.116612 35 H 4.551051 3.846268 4.098301 5.569238 4.994390 36 H 3.348144 3.009696 5.347764 4.130142 3.848995 37 H 4.528216 4.636797 4.296979 5.490207 5.579935 38 H 4.022994 2.899962 4.938806 5.077772 4.220677 39 H 3.352771 1.084097 6.620194 3.867716 2.148209 40 H 2.152985 3.867063 8.657328 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715122 4.803147 7.102621 4.405531 5.371448 43 H 7.581447 8.341003 2.220576 8.923364 9.593653 44 H 5.798579 4.892431 7.953268 6.368214 5.533491 45 H 9.240296 9.540938 2.745889 10.611577 10.883425 46 H 7.391878 6.661303 2.670877 8.643365 8.014944 47 H 11.250920 11.180261 4.655776 12.619511 12.558956 48 H 9.811149 8.868412 4.630102 11.037211 10.191646 21 22 23 24 25 21 C 0.000000 22 C 6.876696 0.000000 23 C 5.078006 8.854795 0.000000 24 C 7.823479 2.538617 9.812050 0.000000 25 C 2.090996 7.662923 5.632886 7.946890 0.000000 26 C 8.830210 3.025623 11.106171 1.403779 9.024748 27 C 8.033044 3.778120 9.783980 1.403216 7.808006 28 C 9.876308 4.409607 12.213747 2.425955 9.857726 29 C 9.167631 4.960032 11.019417 2.426837 8.752172 30 C 10.034576 5.219196 12.180171 2.803776 9.737962 31 C 11.263451 6.624124 13.451917 4.232350 10.817791 32 H 4.950262 4.211288 4.844343 5.688426 6.038174 33 H 3.198226 3.824873 6.132037 4.663841 3.871282 34 H 2.646806 4.614903 5.108096 6.065348 4.137731 35 H 6.410598 4.871288 5.727690 4.901438 6.527722 36 H 6.153616 5.781516 4.316238 6.398535 6.582297 37 H 7.009706 4.634081 5.932959 5.355631 7.593197 38 H 3.677150 5.671144 5.124533 5.635092 3.138960 39 H 4.687788 7.285962 3.372928 7.434843 4.276832 40 H 5.058133 8.515196 2.162733 9.989977 6.336341 41 H 5.779358 9.439985 2.145522 9.850650 5.539562 42 H 1.081145 6.945160 5.175740 8.213119 3.150613 43 H 7.614982 1.080595 9.826188 2.948845 8.471462 44 H 3.136743 8.480579 6.223374 8.508446 1.081491 45 H 8.948699 2.727881 11.342853 2.165832 9.369286 46 H 7.466998 4.044496 8.888347 2.147339 7.141514 47 H 10.706330 5.068258 13.198798 3.408811 10.746533 48 H 9.522361 5.902194 11.179511 3.409985 8.887109 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141256 8.078493 7.520826 8.394508 33 H 5.708973 5.020086 6.821927 6.254748 7.062905 34 H 7.066298 6.557876 8.293679 7.863726 8.651966 35 H 6.255015 4.669704 7.192710 5.859517 7.028211 36 H 7.706580 6.350883 8.763836 7.593340 8.719421 37 H 6.541245 5.516350 7.632902 6.771205 7.738001 38 H 6.935082 5.328880 7.797732 6.404182 7.570850 39 H 8.812828 7.053907 9.703365 8.130934 9.404717 40 H 11.149479 10.261866 12.389685 11.593982 12.599105 41 H 11.223905 9.516672 12.161593 10.598292 11.881853 42 H 9.152566 8.580375 10.278460 9.770672 10.565600 43 H 2.917204 4.325202 4.254240 5.325423 5.300690 44 H 9.583734 8.221782 10.304590 9.045463 10.061357 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382686 3.251907 0.000000 34 H 10.015141 2.606374 1.778881 0.000000 35 H 8.269156 3.059450 4.266271 4.749377 0.000000 36 H 9.998131 2.496839 4.716692 4.527040 1.776031 37 H 9.045640 2.473871 4.854814 4.877633 1.774132 38 H 8.740717 4.034336 2.600974 3.460924 3.492649 39 H 10.555198 4.319280 4.530191 4.581158 3.546192 40 H 13.957944 4.494150 6.149627 4.650796 6.438268 41 H 13.028284 5.806243 6.602096 6.116075 5.556454 42 H 11.840299 4.914930 3.580348 2.546721 6.846331 43 H 6.635006 5.143132 4.667225 5.397754 5.926858 44 H 11.044633 6.969114 4.766330 5.189953 7.122262 45 H 4.580836 6.844881 5.868158 7.052233 6.736118 46 H 4.596568 5.573797 4.582668 6.085625 3.783479 47 H 2.676179 8.956410 7.685753 9.113574 8.221488 48 H 2.676178 8.048913 6.775618 8.410046 6.060203 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990174 4.822095 0.000000 39 H 3.171348 4.712113 2.412163 0.000000 40 H 4.931350 6.132845 6.056488 4.951066 0.000000 41 H 4.521577 6.288671 4.768565 2.498570 4.300572 42 H 6.420173 7.187032 4.508453 5.357775 4.701593 43 H 6.815415 5.592393 6.667600 8.347269 9.354839 44 H 7.266332 8.338930 3.662994 4.661162 7.154569 45 H 8.031635 6.781909 7.433547 9.307500 11.178254 46 H 5.501171 4.869967 4.465552 6.052656 9.516756 47 H 9.757939 8.562305 8.810720 10.753797 13.285712 48 H 7.826569 7.162287 6.520448 8.117534 11.943740 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.485511 7.610387 0.000000 44 H 5.807181 4.167815 9.291387 0.000000 45 H 11.654897 9.148894 2.249717 10.010010 0.000000 46 H 8.508186 8.074855 4.798815 7.532073 4.298448 47 H 13.207311 11.061419 4.700628 11.198946 2.451514 48 H 10.550454 10.212050 6.348173 9.065602 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741257 0.0623003 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3099533575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1451 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000516 -0.000003063 -0.000002039 2 9 0.000000298 -0.000002325 -0.000000727 3 9 -0.000000195 0.000001414 -0.000000233 4 8 -0.000000309 0.000001539 0.000000645 5 7 0.000000035 -0.000000922 0.000002984 6 7 0.000000055 -0.000000270 -0.000001366 7 7 -0.000000341 0.000000270 0.000003731 8 7 -0.000000130 -0.000001202 0.000005181 9 7 -0.000000329 0.000002448 0.000000009 10 6 0.000000001 -0.000000064 0.000000080 11 6 0.000000091 -0.000000308 -0.000001762 12 6 0.000000103 -0.000001422 0.000001336 13 6 0.000000038 0.000000439 0.000000102 14 6 -0.000000039 0.000001144 -0.000002737 15 6 0.000000169 -0.000001123 -0.000001737 16 6 0.000000156 -0.000000744 -0.000000478 17 6 -0.000000198 0.000001983 0.000000361 18 6 0.000000333 -0.000001041 -0.000001377 19 6 -0.000000047 -0.000000472 -0.000000629 20 6 -0.000000317 0.000002346 0.000000236 21 6 0.000000152 -0.000001906 0.000003887 22 6 0.000000370 -0.000002953 -0.000001948 23 6 -0.000000052 0.000001067 0.000000035 24 6 0.000000030 -0.000000458 -0.000001170 25 6 -0.000000097 0.000000410 0.000005112 26 6 0.000000139 -0.000001370 -0.000001329 27 6 -0.000000075 0.000001206 -0.000000633 28 6 0.000000152 -0.000000588 -0.000001177 29 6 -0.000000196 0.000002008 -0.000000435 30 6 -0.000000096 0.000001041 -0.000000446 31 6 -0.000000178 0.000001798 -0.000000312 32 1 0.000000227 -0.000001372 -0.000002121 33 1 0.000000115 -0.000001476 0.000001419 34 1 0.000000263 -0.000002501 0.000000908 35 1 -0.000000148 0.000002067 -0.000002465 36 1 -0.000000094 0.000001551 -0.000002929 37 1 0.000000096 0.000000705 -0.000004119 38 1 -0.000000244 0.000001511 0.000001782 39 1 -0.000000400 0.000002936 0.000000599 40 1 0.000000237 -0.000001437 -0.000000819 41 1 -0.000000421 0.000003566 0.000000535 42 1 0.000000261 -0.000003041 0.000003442 43 1 0.000000504 -0.000003832 -0.000002005 44 1 -0.000000397 0.000001212 0.000006060 45 1 0.000000406 -0.000002672 -0.000001600 46 1 -0.000000244 0.000001963 -0.000000657 47 1 0.000000190 -0.000001351 -0.000001089 48 1 -0.000000394 0.000003289 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000054 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 46 DE= 8.78D-11 DEPred=-1.73D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00229 0.00321 0.00363 0.00465 Eigenvalues --- 0.00534 0.00986 0.01239 0.01344 0.01495 Eigenvalues --- 0.01785 0.01797 0.01898 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02163 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02461 Eigenvalues --- 0.02505 0.02633 0.02949 0.03437 0.03818 Eigenvalues --- 0.04731 0.04881 0.05187 0.05587 0.05603 Eigenvalues --- 0.05671 0.05753 0.05880 0.06081 0.06525 Eigenvalues --- 0.07171 0.07878 0.08861 0.09333 0.12319 Eigenvalues --- 0.14264 0.14926 0.15440 0.15919 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16015 0.16021 Eigenvalues --- 0.16071 0.16093 0.16276 0.16443 0.17311 Eigenvalues --- 0.17884 0.18453 0.19612 0.21314 0.22010 Eigenvalues --- 0.22519 0.22729 0.23183 0.23636 0.24051 Eigenvalues --- 0.24102 0.24477 0.24666 0.24949 0.25013 Eigenvalues --- 0.25116 0.25608 0.25862 0.26355 0.26537 Eigenvalues --- 0.27880 0.28544 0.29284 0.30723 0.31586 Eigenvalues --- 0.32095 0.32710 0.33985 0.34441 0.34465 Eigenvalues --- 0.34516 0.34546 0.34776 0.34930 0.35227 Eigenvalues --- 0.35399 0.35418 0.35433 0.35485 0.35517 Eigenvalues --- 0.35567 0.35638 0.35865 0.36014 0.36176 Eigenvalues --- 0.37712 0.41035 0.41785 0.41894 0.42375 Eigenvalues --- 0.42720 0.43316 0.44223 0.45601 0.45775 Eigenvalues --- 0.46537 0.46909 0.47192 0.47524 0.47614 Eigenvalues --- 0.47736 0.48593 0.49689 0.50984 0.51762 Eigenvalues --- 0.52754 0.54032 0.55294 0.56615 0.60844 Eigenvalues --- 0.63451 0.64730 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.95232493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22567 0.77433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 -0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 0.00000 -0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 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3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000491 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.135102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714648 2.562756 2 9 0 -3.569177 -1.142526 1.732017 3 9 0 -7.010375 -1.112138 -1.438051 4 8 0 -0.873536 0.290076 -1.258571 5 7 0 -2.130567 2.040720 0.730565 6 7 0 1.550238 -1.017778 0.229937 7 7 0 -1.823214 2.743071 -0.382371 8 7 0 -3.484601 3.761598 0.750861 9 7 0 8.660768 0.930081 -1.670617 10 6 0 -1.561272 -0.209888 -0.138839 11 6 0 -0.886739 -1.562341 0.256221 12 6 0 -1.438036 0.801600 1.025513 13 6 0 -3.038199 -0.457640 -0.476216 14 6 0 -0.805331 -2.513824 -0.940649 15 6 0 0.478392 -1.383421 0.866267 16 6 0 -3.968977 -0.907377 0.461938 17 6 0 -3.519360 -0.242641 -1.770086 18 6 0 2.652133 -0.968635 1.055296 19 6 0 -5.304181 -1.134739 0.170903 20 6 0 -4.851014 -0.456743 -2.113544 21 6 0 -3.121991 2.659722 1.390076 22 6 0 2.404191 -1.316156 2.361072 23 6 0 -5.722439 -0.899767 -1.130621 24 6 0 3.948820 -0.565554 0.491501 25 6 0 -2.665515 3.762677 -0.326718 26 6 0 5.113880 -0.523032 1.273435 27 6 0 4.033641 -0.211693 -0.863712 28 6 0 6.325797 -0.139657 0.723542 29 6 0 5.240613 0.173313 -1.425497 30 6 0 6.396689 0.211777 -0.633156 31 6 0 7.644528 0.607658 -1.204997 32 1 0 -1.527087 -2.012023 1.021011 33 1 0 -0.380028 1.026588 1.182322 34 1 0 -1.859200 0.401366 1.947544 35 1 0 -0.152171 -2.100677 -1.710652 36 1 0 -1.796854 -2.678071 -1.370183 37 1 0 -0.403976 -3.479838 -0.623429 38 1 0 -1.072150 1.245352 -1.315313 39 1 0 -2.815606 0.095443 -2.522213 40 1 0 -5.989093 -1.482424 0.935008 41 1 0 -5.210898 -0.286350 -3.121930 42 1 0 -3.535398 2.283088 2.315342 43 1 0 3.087303 -1.361145 3.197146 44 1 0 -2.679802 4.528961 -1.089756 45 1 0 5.081102 -0.792593 2.323772 46 1 0 3.135096 -0.242985 -1.469333 47 1 0 7.219518 -0.110992 1.337609 48 1 0 5.294200 0.445019 -2.474421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611086 4.273458 6.297556 0.000000 5 N 5.076011 3.633946 6.201285 2.932839 0.000000 6 N 2.562360 5.336686 8.722108 3.130626 4.811795 7 N 5.930772 4.755722 6.548568 2.772507 1.351440 8 N 7.156576 5.002025 6.401228 4.786120 2.189804 9 N 9.352697 12.862550 15.805362 9.564640 11.110901 10 C 3.861569 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672681 2.969938 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916143 4.081966 6.380807 2.822690 5.029222 15 C 1.749960 4.146127 7.839968 3.023778 4.306951 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259422 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260422 9.980052 4.400986 5.660026 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661234 21 C 5.959366 3.843695 6.111036 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140553 5.872921 23 C 7.497775 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641469 11.141179 5.200958 6.618819 25 C 7.072905 5.395926 6.623948 4.017275 2.090252 26 C 4.702432 8.717198 12.437715 6.551438 7.703866 27 C 4.977164 8.087466 11.095537 4.948542 6.753706 28 C 6.077530 9.996664 13.545172 7.479562 8.732938 29 C 6.294673 9.450594 12.318249 6.117542 7.903804 30 C 6.767082 10.331828 13.496294 7.297495 8.827166 31 C 8.191656 11.723326 14.757310 8.524150 10.067400 32 H 2.767175 2.330598 6.076448 3.305038 4.107709 33 H 3.271128 3.895881 7.443252 2.596912 2.072905 34 H 3.416377 2.313887 6.347247 3.356052 2.059650 35 H 4.384929 4.944285 6.934442 2.537804 5.198535 36 H 4.784368 3.888788 5.444038 3.110446 5.176051 37 H 3.821353 4.585810 7.064992 3.851771 5.940621 38 H 5.208324 4.606878 6.390253 0.977354 2.436899 39 H 6.469730 4.494320 4.497749 2.325148 3.851487 40 H 6.938210 2.570359 2.609892 5.841444 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453935 42 H 5.866890 3.475088 6.139298 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186128 6.699468 44 H 8.006071 6.396808 7.120195 4.610775 3.131544 45 H 4.433166 8.677555 12.667171 7.032998 7.910382 46 H 4.909702 7.483655 10.182680 4.049408 6.146712 47 H 6.775564 10.845070 14.532598 8.508732 9.613660 48 H 7.118543 9.938505 12.445938 6.288344 8.242899 6 7 8 9 10 6 N 0.000000 7 N 5.089114 0.000000 8 N 6.961566 2.254290 0.000000 9 N 7.613535 10.717294 12.703978 0.000000 10 C 3.235765 2.974540 4.501496 10.398845 0.000000 11 C 2.497217 4.452119 5.944568 10.053844 1.562113 12 C 3.587877 2.428952 3.609079 10.453300 1.547258 13 C 4.676127 3.424843 4.416669 11.841377 1.535096 14 C 3.026075 5.383558 7.029980 10.099523 2.553912 15 C 1.299024 4.887169 6.495372 8.873520 2.558837 16 C 5.525191 4.317746 4.702917 12.939649 2.577686 17 C 5.504703 3.703666 4.731841 12.236858 2.548755 18 C 1.377609 5.989356 7.754179 6.865816 4.444596 19 C 6.855671 5.240292 5.255601 14.236379 3.867901 20 C 6.839787 4.733216 5.278854 13.589986 3.844840 21 C 6.058024 2.198941 1.324467 12.296054 3.606673 22 C 2.315168 6.471071 7.940670 7.774629 4.816459 23 C 7.399788 5.388330 5.502383 14.509190 4.332998 24 C 2.454815 6.710218 8.605072 5.395752 5.557421 25 C 6.398062 1.323694 1.353544 11.752207 4.127460 26 C 3.746092 7.844258 9.621071 4.833156 6.830097 27 C 2.830748 6.577619 8.655510 4.833741 5.641675 28 C 4.880647 8.714330 10.557673 3.511186 7.934387 29 C 4.216400 7.588769 9.682029 3.511445 6.933107 30 C 5.073936 8.604484 10.590402 2.591977 7.984440 31 C 6.468497 9.740371 11.731591 1.163402 9.303323 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968568 2.734476 4.159905 9.480748 2.160943 34 H 4.072887 3.303541 3.919839 11.137341 2.194399 35 H 2.799419 5.293261 7.178469 9.319602 2.833945 36 H 4.064478 5.510468 6.986892 11.066657 2.768327 37 H 3.257134 6.387248 7.988574 10.134771 3.502390 38 H 3.792951 1.917717 4.052220 9.744503 1.934181 39 H 5.279601 3.545941 4.959966 11.538155 2.710545 40 H 7.586470 6.078227 5.814306 15.074080 4.730549 41 H 7.581751 5.306503 5.862124 14.000326 4.714281 42 H 6.411577 3.228129 2.153178 12.902131 4.016853 43 H 3.359286 7.332851 8.684280 7.746506 5.836389 44 H 7.099376 2.103221 2.150446 11.912090 4.961053 45 H 4.111187 8.215456 9.827816 5.633539 7.108103 46 H 2.449408 5.889215 8.048996 5.652403 4.881309 47 H 5.847216 9.637167 11.398218 3.494347 8.904602 48 H 4.844645 7.766293 9.923180 3.495020 7.271956 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815308 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456917 5.914941 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834984 5.829539 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439131 22 C 3.914234 4.585992 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798011 5.178727 6.532364 24 C 4.942830 5.583234 7.054541 5.333738 3.585139 25 C 5.644438 3.478967 4.239377 6.575079 6.147332 26 C 6.174327 6.689075 8.337982 6.625895 4.732209 27 C 5.223853 5.876664 7.086718 5.359233 4.123781 28 C 7.366349 7.826511 9.445897 7.698000 5.979922 29 C 6.586738 7.141887 8.356911 6.633945 5.509479 30 C 7.548961 8.030068 9.459908 7.706656 6.310243 31 C 8.923372 9.354451 10.760420 9.011862 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828876 4.236818 3.133522 35 H 2.167484 4.190854 3.542960 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147927 5.092845 3.427755 5.608320 6.468607 41 H 5.633685 5.711339 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943550 6.408206 5.626154 43 H 4.947982 5.465542 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036970 7.289492 6.982584 45 H 6.362578 6.835649 8.595067 6.947602 4.863984 46 H 4.570929 5.313092 6.256351 4.578557 3.716678 47 H 8.305854 8.711112 10.422614 8.681144 6.876337 48 H 7.049107 7.596032 8.616061 6.950647 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781933 4.309088 6.827706 4.543817 4.997722 22 C 6.662663 7.301189 1.373790 8.015532 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925226 7.809786 1.470284 9.276032 9.177971 25 C 4.912270 4.342228 7.250701 5.585237 5.076677 26 C 9.127132 9.158301 2.511243 10.494082 10.524976 27 C 8.141450 7.607253 2.482764 9.440199 8.975478 28 C 10.326674 10.156570 3.780618 11.685547 11.535628 29 C 9.462920 8.776610 3.762793 10.744868 10.134659 30 C 10.483261 9.991353 4.273867 11.805506 11.364386 31 C 11.829940 11.210474 5.702423 13.137660 12.573661 32 H 2.737815 3.858767 4.307634 3.969729 4.826264 33 H 4.140015 4.492556 3.631949 5.471890 5.749148 34 H 2.893266 4.122092 4.798452 4.169408 5.116613 35 H 4.551057 3.846270 4.098305 5.569246 4.994394 36 H 3.348155 3.009696 5.347767 4.130153 3.848997 37 H 4.528223 4.636796 4.296983 5.490215 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715126 4.803154 7.102602 4.405537 5.371457 43 H 7.581447 8.341010 2.220576 8.923363 9.593656 44 H 5.798578 4.892433 7.953260 6.368213 5.533493 45 H 9.240320 9.540968 2.745890 10.611598 10.883450 46 H 7.391825 6.661249 2.670875 8.643321 8.014901 47 H 11.250930 11.180277 4.655776 12.619520 12.558970 48 H 9.811097 8.868360 4.630101 11.037167 10.191603 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078011 8.854796 0.000000 24 C 7.823440 2.538618 9.812044 0.000000 25 C 2.090996 7.662942 5.632888 7.946854 0.000000 26 C 8.830238 3.025626 11.106179 1.403779 9.024787 27 C 8.032911 3.778119 9.783955 1.403215 7.807860 28 C 9.876310 4.409609 12.213750 2.425955 9.857736 29 C 9.167488 4.960032 11.019390 2.426837 8.752012 30 C 10.034499 5.219198 12.180158 2.803776 9.737881 31 C 11.263361 6.624126 13.451901 4.232350 10.817694 32 H 4.950266 4.211287 4.844338 5.688427 6.038175 33 H 3.198226 3.824889 6.132038 4.663805 3.871283 34 H 2.646806 4.614910 5.108097 6.065319 4.137732 35 H 6.410597 4.871283 5.727697 4.901449 6.527718 36 H 6.153622 5.781510 4.316245 6.398543 6.582297 37 H 7.009708 4.634066 5.932963 5.355646 7.593196 38 H 3.677149 5.671163 5.124532 5.635078 3.138958 39 H 4.687794 7.285971 3.372928 7.434840 4.276837 40 H 5.058135 8.515193 2.162733 9.989967 6.336340 41 H 5.779366 9.439989 2.145523 9.850648 5.539567 42 H 1.081145 6.945168 5.175748 8.213079 3.150613 43 H 7.614999 1.080595 9.826188 2.948846 8.471487 44 H 3.136743 8.480601 6.223375 8.508413 1.081491 45 H 8.948799 2.727886 11.342875 2.165832 9.369400 46 H 7.466798 4.044493 8.888307 2.147339 7.141287 47 H 10.706373 5.068261 13.198809 3.408811 10.746589 48 H 9.522160 5.902193 11.179472 3.409985 8.886876 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708997 5.019967 6.821928 6.254631 7.062844 34 H 7.066313 6.557787 8.293677 7.863635 8.651916 35 H 6.255000 4.669752 7.192703 5.859562 7.028229 36 H 7.706566 6.350922 8.763829 7.593378 8.719436 37 H 6.541218 5.516426 7.632889 6.771279 7.738033 38 H 6.935112 5.328793 7.797744 6.404092 7.570811 39 H 8.812843 7.053875 9.703374 8.130899 9.404703 40 H 11.149483 10.261839 12.389684 11.593953 12.599088 41 H 11.223916 9.516650 12.161600 10.598267 11.881843 42 H 9.152589 8.580249 10.278458 9.770537 10.565525 43 H 2.917209 4.325201 4.254245 5.325424 5.300692 44 H 9.583777 8.221631 10.304604 9.045295 10.061274 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382619 3.251910 0.000000 34 H 10.015084 2.606378 1.778881 0.000000 35 H 8.269176 3.059450 4.266263 4.749375 0.000000 36 H 9.998150 2.496839 4.716691 4.527045 1.776031 37 H 9.045677 2.473871 4.854810 4.877635 1.774132 38 H 8.740670 4.034336 2.600975 3.460924 3.492645 39 H 10.555180 4.319274 4.530193 4.581160 3.546190 40 H 13.957925 4.494148 6.149627 4.650796 6.438277 41 H 13.028271 5.806235 6.602097 6.116076 5.556457 42 H 11.840211 4.914935 3.580347 2.546722 6.846331 43 H 6.635009 5.143131 4.667245 5.397763 5.926852 44 H 11.044532 6.969115 4.766331 5.189953 7.122257 45 H 4.580836 6.844878 5.868243 7.052296 6.736082 46 H 4.596569 5.573800 4.582487 6.085493 3.783567 47 H 2.676179 8.956408 7.685786 9.113597 8.221468 48 H 2.676178 8.048916 6.775460 8.409924 6.060270 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171342 4.712109 2.412164 0.000000 40 H 4.931363 6.132855 6.056486 4.951066 0.000000 41 H 4.521576 6.288670 4.768564 2.498569 4.300572 42 H 6.420182 7.187036 4.508452 5.357782 4.701597 43 H 6.815407 5.592377 6.667621 8.347278 9.354835 44 H 7.266330 8.338927 3.662992 4.661165 7.154567 45 H 8.031601 6.781841 7.433618 9.307534 11.178271 46 H 5.501237 4.870093 4.465399 6.052598 9.516716 47 H 9.757919 8.562269 8.810756 10.753816 13.285718 48 H 7.826627 7.162394 6.520314 8.117478 11.943699 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485516 7.610399 0.000000 44 H 5.807185 4.167815 9.291414 0.000000 45 H 11.654922 9.148987 2.249726 10.010132 0.000000 46 H 8.508147 8.074670 4.798812 7.531838 4.298448 47 H 13.207326 11.061455 4.700634 11.199008 2.451514 48 H 10.550415 10.211863 6.348173 9.065352 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110011523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000490 -0.000003146 -0.000002114 2 9 0.000000313 -0.000002324 -0.000000744 3 9 -0.000000158 0.000001413 -0.000000210 4 8 -0.000000192 0.000001461 0.000000584 5 7 -0.000000089 -0.000000968 0.000003019 6 7 0.000000133 -0.000000215 -0.000001431 7 7 -0.000000114 0.000000346 0.000003713 8 7 -0.000000107 -0.000001181 0.000005412 9 7 -0.000000263 0.000002429 -0.000000040 10 6 -0.000000026 0.000000078 0.000000129 11 6 0.000000074 -0.000000369 -0.000001731 12 6 0.000000119 -0.000001381 0.000001340 13 6 -0.000000056 0.000000419 -0.000000024 14 6 -0.000000013 0.000001095 -0.000002875 15 6 0.000000156 -0.000001085 -0.000001584 16 6 0.000000080 -0.000000778 -0.000000439 17 6 -0.000000232 0.000001984 0.000000362 18 6 0.000000187 -0.000001230 -0.000001415 19 6 0.000000094 -0.000000487 -0.000000486 20 6 -0.000000297 0.000002347 0.000000271 21 6 0.000000081 -0.000001887 0.000003828 22 6 0.000000392 -0.000002804 -0.000001843 23 6 -0.000000140 0.000001093 -0.000000128 24 6 0.000000111 -0.000000437 -0.000001155 25 6 -0.000000191 0.000000236 0.000005061 26 6 0.000000236 -0.000001334 -0.000001260 27 6 -0.000000107 0.000001227 -0.000000802 28 6 0.000000108 -0.000000589 -0.000001020 29 6 -0.000000167 0.000001958 -0.000000430 30 6 -0.000000055 0.000001081 -0.000000615 31 6 -0.000000338 0.000001786 -0.000000206 32 1 0.000000245 -0.000001349 -0.000002121 33 1 0.000000123 -0.000001494 0.000001432 34 1 0.000000283 -0.000002493 0.000000858 35 1 -0.000000163 0.000002067 -0.000002434 36 1 -0.000000070 0.000001579 -0.000002901 37 1 0.000000070 0.000000723 -0.000004097 38 1 -0.000000254 0.000001554 0.000001805 39 1 -0.000000381 0.000002941 0.000000647 40 1 0.000000208 -0.000001456 -0.000000824 41 1 -0.000000455 0.000003571 0.000000523 42 1 0.000000262 -0.000003010 0.000003389 43 1 0.000000516 -0.000003808 -0.000002032 44 1 -0.000000379 0.000001219 0.000006049 45 1 0.000000388 -0.000002628 -0.000001617 46 1 -0.000000211 0.000001919 -0.000000646 47 1 0.000000192 -0.000001325 -0.000001083 48 1 -0.000000399 0.000003255 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 47 DE= -3.68D-11 DEPred=-7.14D-11 R= 5.16D-01 Trust test= 5.16D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00201 0.00288 0.00326 0.00460 Eigenvalues --- 0.00548 0.00988 0.01243 0.01351 0.01495 Eigenvalues --- 0.01790 0.01801 0.01901 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02460 Eigenvalues --- 0.02505 0.02631 0.02947 0.03342 0.03826 Eigenvalues --- 0.04733 0.04900 0.05191 0.05586 0.05602 Eigenvalues --- 0.05671 0.05772 0.05901 0.06068 0.06526 Eigenvalues --- 0.07126 0.07927 0.08814 0.09338 0.12354 Eigenvalues --- 0.13814 0.14985 0.15428 0.15919 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16015 0.16022 Eigenvalues --- 0.16051 0.16094 0.16253 0.16451 0.17325 Eigenvalues --- 0.17904 0.18522 0.19797 0.21019 0.21931 Eigenvalues --- 0.22466 0.22726 0.23270 0.23728 0.24023 Eigenvalues --- 0.24128 0.24475 0.24671 0.24951 0.25013 Eigenvalues --- 0.25112 0.25621 0.25864 0.26257 0.26544 Eigenvalues --- 0.27883 0.28567 0.29318 0.30492 0.31658 Eigenvalues --- 0.32109 0.32727 0.33689 0.34440 0.34447 Eigenvalues --- 0.34516 0.34530 0.34780 0.34939 0.35227 Eigenvalues --- 0.35399 0.35417 0.35451 0.35486 0.35517 Eigenvalues --- 0.35539 0.35613 0.35871 0.35981 0.36223 Eigenvalues --- 0.37620 0.41056 0.41744 0.41876 0.42431 Eigenvalues --- 0.42711 0.43361 0.44133 0.45229 0.45800 Eigenvalues --- 0.46544 0.46921 0.47253 0.47513 0.47607 Eigenvalues --- 0.47748 0.48589 0.49662 0.50936 0.51835 Eigenvalues --- 0.52756 0.53856 0.55393 0.56625 0.60977 Eigenvalues --- 0.63264 0.64806 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.13311056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70271 0.29729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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=-8.862391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714653 2.562749 2 9 0 -3.569175 -1.142529 1.732015 3 9 0 -7.010377 -1.112133 -1.438048 4 8 0 -0.873538 0.290081 -1.258572 5 7 0 -2.130567 2.040718 0.730572 6 7 0 1.550238 -1.017779 0.229932 7 7 0 -1.823218 2.743072 -0.382364 8 7 0 -3.484602 3.761595 0.750877 9 7 0 8.660774 0.930072 -1.670614 10 6 0 -1.561272 -0.209887 -0.138841 11 6 0 -0.886739 -1.562341 0.256214 12 6 0 -1.438035 0.801597 1.025514 13 6 0 -3.038200 -0.457638 -0.476217 14 6 0 -0.805331 -2.513819 -0.940660 15 6 0 0.478392 -1.383423 0.866261 16 6 0 -3.968976 -0.907377 0.461937 17 6 0 -3.519362 -0.242636 -1.770086 18 6 0 2.652133 -0.968636 1.055293 19 6 0 -5.304181 -1.134738 0.170903 20 6 0 -4.851016 -0.456736 -2.113543 21 6 0 -3.121990 2.659718 1.390088 22 6 0 2.404189 -1.316159 2.361068 23 6 0 -5.722440 -0.899762 -1.130619 24 6 0 3.948820 -0.565554 0.491499 25 6 0 -2.665520 3.762678 -0.326705 26 6 0 5.113872 -0.522997 1.273444 27 6 0 4.033651 -0.211728 -0.863722 28 6 0 6.325791 -0.139624 0.723552 29 6 0 5.240624 0.173276 -1.425506 30 6 0 6.396692 0.211774 -0.633155 31 6 0 7.644532 0.607652 -1.204994 32 1 0 -1.527086 -2.012026 1.021002 33 1 0 -0.380027 1.026586 1.182321 34 1 0 -1.859197 0.401361 1.947544 35 1 0 -0.152170 -2.100670 -1.710661 36 1 0 -1.796853 -2.678065 -1.370195 37 1 0 -0.403976 -3.479835 -0.623443 38 1 0 -1.072154 1.245357 -1.315312 39 1 0 -2.815610 0.095450 -2.522213 40 1 0 -5.989092 -1.482425 0.935008 41 1 0 -5.210902 -0.286341 -3.121928 42 1 0 -3.535393 2.283081 2.315354 43 1 0 3.087301 -1.361152 3.197142 44 1 0 -2.679810 4.528964 -1.089741 45 1 0 5.081087 -0.792528 2.323788 46 1 0 3.135112 -0.243045 -1.469351 47 1 0 7.219505 -0.110932 1.337627 48 1 0 5.294219 0.444954 -2.474437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611086 4.273458 6.297556 0.000000 5 N 5.076008 3.633944 6.201284 2.932839 0.000000 6 N 2.562360 5.336685 8.722110 3.130628 4.811795 7 N 5.930771 4.755719 6.548564 2.772508 1.351440 8 N 7.156572 5.002022 6.401227 4.786121 2.189804 9 N 9.352697 12.862551 15.805368 9.564647 11.110908 10 C 3.861568 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672678 2.969938 6.386117 2.407769 1.449832 13 C 5.017672 2.372193 4.139043 2.420108 2.919232 14 C 3.916144 4.081968 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306951 16 C 5.229509 1.352123 3.591934 3.738422 3.484706 17 C 6.259420 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980052 4.400987 5.660025 19 C 6.536681 2.333962 2.345280 4.868687 4.524221 20 C 7.405266 4.111173 2.355563 4.136308 4.661234 21 C 5.959361 3.843692 6.111036 4.205486 1.342028 22 C 1.711998 6.008905 10.154259 5.140554 5.872918 23 C 7.497772 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641468 11.141180 5.200961 6.618819 25 C 7.072902 5.395922 6.623944 4.017276 2.090252 26 C 4.702431 8.717191 12.437712 6.551433 7.703846 27 C 4.977165 8.087472 11.095545 4.948557 6.753730 28 C 6.077529 9.996658 13.545171 7.479559 8.732923 29 C 6.294673 9.450600 12.318257 6.117556 7.903827 30 C 6.767082 10.331828 13.496298 7.297500 8.827170 31 C 8.191656 11.723327 14.757315 8.524156 10.067406 32 H 2.767174 2.330599 6.076447 3.305038 4.107709 33 H 3.271126 3.895881 7.443251 2.596912 2.072905 34 H 3.416372 2.313887 6.347248 3.356052 2.059650 35 H 4.384930 4.944288 6.934445 2.537803 5.198535 36 H 4.784369 3.888792 5.444041 3.110444 5.176051 37 H 3.821355 4.585812 7.064993 3.851771 5.940621 38 H 5.208324 4.606878 6.390252 0.977354 2.436900 39 H 6.469729 4.494320 4.497749 2.325148 3.851488 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360954 5.195102 2.599133 4.755742 5.453936 42 H 5.866883 3.475087 6.139300 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186129 6.699466 44 H 8.006069 6.396805 7.120189 4.610775 3.131544 45 H 4.433166 8.677541 12.667164 7.032987 7.910346 46 H 4.909703 7.483668 10.182693 4.049435 6.146756 47 H 6.775563 10.845061 14.532595 8.508725 9.613634 48 H 7.118543 9.938515 12.445951 6.288365 8.242936 6 7 8 9 10 6 N 0.000000 7 N 5.089117 0.000000 8 N 6.961567 2.254290 0.000000 9 N 7.613535 10.717306 12.703988 0.000000 10 C 3.235766 2.974540 4.501496 10.398849 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587876 2.428953 3.609079 10.453303 1.547258 13 C 4.676128 3.424841 4.416668 11.841381 1.535096 14 C 3.026075 5.383558 7.029980 10.099523 2.553912 15 C 1.299024 4.887170 6.495371 8.873521 2.558837 16 C 5.525192 4.317743 4.702915 12.939652 2.577686 17 C 5.504704 3.703665 4.731842 12.236865 2.548755 18 C 1.377609 5.989357 7.754178 6.865816 4.444596 19 C 6.855671 5.240288 5.255599 14.236383 3.867901 20 C 6.839788 4.733214 5.278855 13.589993 3.844840 21 C 6.058024 2.198941 1.324467 12.296060 3.606673 22 C 2.315168 6.471070 7.940666 7.774629 4.816458 23 C 7.399789 5.388326 5.502381 14.509195 4.332998 24 C 2.454815 6.710221 8.605072 5.395752 5.557422 25 C 6.398064 1.323694 1.353544 11.752220 4.127460 26 C 3.746093 7.844242 9.621048 4.833156 6.830091 27 C 2.830748 6.577648 8.655539 4.833741 5.641686 28 C 4.880648 8.714318 10.557655 3.511186 7.934382 29 C 4.216401 7.588799 9.682058 3.511444 6.933117 30 C 5.073936 8.604492 10.590408 2.591976 7.984443 31 C 6.468497 9.740382 11.731599 1.163402 9.303327 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968568 2.734477 4.159905 9.480750 2.160943 34 H 4.072885 3.303541 3.919839 11.137342 2.194399 35 H 2.799419 5.293261 7.178470 9.319602 2.833946 36 H 4.064478 5.510466 6.986893 11.066656 2.768327 37 H 3.257134 6.387248 7.988574 10.134768 3.502390 38 H 3.792954 1.917718 4.052222 9.744513 1.934181 39 H 5.279603 3.545941 4.959969 11.538162 2.710545 40 H 7.586470 6.078223 5.814303 15.074083 4.730549 41 H 7.581753 5.306501 5.862125 14.000334 4.714281 42 H 6.411576 3.228129 2.153178 12.902134 4.016853 43 H 3.359286 7.332852 8.684277 7.746506 5.836388 44 H 7.099380 2.103221 2.150446 11.912106 4.961052 45 H 4.111187 8.215421 9.827773 5.633539 7.108090 46 H 2.449408 5.889268 8.049048 5.652402 4.881330 47 H 5.847216 9.637144 11.398186 3.494347 8.904594 48 H 4.844645 7.766339 9.923228 3.495020 7.271972 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456914 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834986 5.829538 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534014 3.634284 6.129011 5.439129 22 C 3.914234 4.585988 6.197326 4.757816 2.438784 23 C 5.074084 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583232 7.054542 5.333738 3.585140 25 C 5.644438 3.478967 4.239376 6.575078 6.147333 26 C 6.174328 6.689059 8.337977 6.625903 4.732210 27 C 5.223854 5.876681 7.086727 5.359224 4.123782 28 C 7.366350 7.826498 9.445894 7.698006 5.979923 29 C 6.586739 7.141903 8.356921 6.633938 5.509479 30 C 7.548961 8.030069 9.459911 7.706656 6.310243 31 C 8.923373 9.354454 10.760424 9.011861 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828877 4.236818 3.133520 35 H 2.167484 4.190854 3.542962 1.090969 2.748196 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092844 3.427755 5.608323 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103204 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465539 7.199421 5.796777 3.498558 44 H 6.490816 4.462014 5.036968 7.289491 6.982585 45 H 6.362580 6.835620 8.595056 6.947617 4.863984 46 H 4.570930 5.313125 6.256368 4.578538 3.716679 47 H 8.305855 8.711092 10.422607 8.681154 6.876338 48 H 7.049108 7.596057 8.616075 6.950634 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826214 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781933 4.309090 6.827703 4.543816 4.997724 22 C 6.662660 7.301188 1.373790 8.015529 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925227 7.809788 1.470284 9.276033 9.177974 25 C 4.912267 4.342227 7.250702 5.585233 5.076675 26 C 9.127126 9.158298 2.511244 10.494077 10.524974 27 C 8.141458 7.607264 2.482764 9.440207 8.975488 28 C 10.326670 10.156569 3.780619 11.685543 11.535627 29 C 9.462927 8.776622 3.762793 10.744875 10.134669 30 C 10.483263 9.991358 4.273867 11.805508 11.364391 31 C 11.829943 11.210480 5.702423 13.137663 12.573668 32 H 2.737815 3.858766 4.307634 3.969729 4.826262 33 H 4.140015 4.492556 3.631947 5.471890 5.749148 34 H 2.893267 4.122094 4.798447 4.169409 5.116614 35 H 4.551060 3.846272 4.098306 5.569249 4.994396 36 H 3.348158 3.009695 5.347767 4.130156 3.848998 37 H 4.528225 4.636796 4.296984 5.490217 5.579937 38 H 4.022991 2.899961 4.938810 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803157 7.102597 4.405538 5.371460 43 H 7.581445 8.341009 2.220576 8.923360 9.593655 44 H 5.798574 4.892431 7.953262 6.368208 5.533490 45 H 9.240310 9.540960 2.745890 10.611589 10.883443 46 H 7.391839 6.661266 2.670875 8.643334 8.014917 47 H 11.250923 11.180272 4.655776 12.619514 12.558966 48 H 9.811110 8.868377 4.630102 11.037180 10.191618 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078012 8.854794 0.000000 24 C 7.823439 2.538618 9.812046 0.000000 25 C 2.090996 7.662941 5.632884 7.946857 0.000000 26 C 8.830215 3.025626 11.106176 1.403779 9.024767 27 C 8.032935 3.778119 9.783963 1.403216 7.807892 28 C 9.876292 4.409609 12.213748 2.425955 9.857721 29 C 9.167512 4.960032 11.019399 2.426837 8.752044 30 C 10.034502 5.219198 12.180162 2.803776 9.737890 31 C 11.263366 6.624125 13.451906 4.232350 10.817705 32 H 4.950266 4.211287 4.844337 5.688427 6.038174 33 H 3.198226 3.824887 6.132038 4.663803 3.871284 34 H 2.646806 4.614904 5.108098 6.065315 4.137731 35 H 6.410598 4.871284 5.727700 4.901450 6.527718 36 H 6.153623 5.781511 4.316248 6.398544 6.582296 37 H 7.009708 4.634069 5.932964 5.355647 7.593196 38 H 3.677150 5.671164 5.124530 5.635082 3.138959 39 H 4.687796 7.285971 3.372928 7.434843 4.276838 40 H 5.058133 8.515190 2.162733 9.989967 6.336335 41 H 5.779368 9.439989 2.145523 9.850651 5.539565 42 H 1.081145 6.945161 5.175750 8.213076 3.150613 43 H 7.614993 1.080595 9.826186 2.948846 8.471486 44 H 3.136743 8.480601 6.223370 8.508417 1.081491 45 H 8.948757 2.727885 11.342867 2.165832 9.369361 46 H 7.466843 4.044494 8.888321 2.147339 7.141343 47 H 10.706342 5.068260 13.198804 3.408811 10.746561 48 H 9.522200 5.902194 11.179485 3.409985 8.886927 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810526 6.141258 8.078493 7.520828 8.394509 33 H 5.708978 5.019986 6.821914 6.254647 7.062845 34 H 7.066296 6.557800 8.293663 7.863647 8.651915 35 H 6.255009 4.669743 7.192710 5.859554 7.028229 36 H 7.706573 6.350914 8.763835 7.593372 8.719437 37 H 6.541232 5.516411 7.632900 6.771265 7.738032 38 H 6.935103 5.328815 7.797739 6.404113 7.570818 39 H 8.812841 7.053887 9.703373 8.130912 9.404710 40 H 11.149477 10.261845 12.389680 11.593959 12.599090 41 H 11.223915 9.516660 12.161600 10.598278 11.881849 42 H 9.152564 8.580269 10.278438 9.770557 10.565525 43 H 2.917209 4.325202 4.254244 5.325424 5.300692 44 H 9.583759 8.221666 10.304591 9.045332 10.061286 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382620 3.251912 0.000000 34 H 10.015084 2.606379 1.778881 0.000000 35 H 8.269176 3.059450 4.266262 4.749375 0.000000 36 H 9.998149 2.496839 4.716691 4.527046 1.776031 37 H 9.045675 2.473871 4.854810 4.877635 1.774132 38 H 8.740678 4.034336 2.600975 3.460924 3.492645 39 H 10.555187 4.319273 4.530193 4.581161 3.546191 40 H 13.957927 4.494148 6.149627 4.650797 6.438280 41 H 13.028279 5.806234 6.602097 6.116078 5.556459 42 H 11.840213 4.914935 3.580346 2.546721 6.846332 43 H 6.635009 5.143130 4.667243 5.397757 5.926853 44 H 11.044546 6.969114 4.766332 5.189953 7.122257 45 H 4.580836 6.844880 5.868209 7.052266 6.736096 46 H 4.596569 5.573799 4.582524 6.085519 3.783546 47 H 2.676179 8.956409 7.685762 9.113575 8.221478 48 H 2.676178 8.048915 6.775488 8.409944 6.060256 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171340 4.712108 2.412164 0.000000 40 H 4.931367 6.132857 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300572 42 H 6.420184 7.187037 4.508454 5.357786 4.701598 43 H 6.815408 5.592379 6.667623 8.347279 9.354831 44 H 7.266329 8.338927 3.662992 4.661165 7.154561 45 H 8.031614 6.781866 7.433599 9.307526 11.178261 46 H 5.501221 4.870062 4.465440 6.052618 9.516727 47 H 9.757929 8.562287 8.810744 10.753812 13.285711 48 H 7.826615 7.162371 6.520346 8.117497 11.943710 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485515 7.610391 0.000000 44 H 5.807182 4.167815 9.291415 0.000000 45 H 11.654917 9.148943 2.249725 10.010093 0.000000 46 H 8.508163 8.074710 4.798813 7.531898 4.298448 47 H 13.207324 11.061422 4.700633 11.198981 2.451513 48 H 10.550431 10.211897 6.348173 9.065409 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741250 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109254608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3447 3187. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000461 -0.000003140 -0.000002101 2 9 0.000000309 -0.000002316 -0.000000775 3 9 -0.000000174 0.000001415 -0.000000215 4 8 -0.000000194 0.000001497 0.000000602 5 7 0.000000074 -0.000001043 0.000002848 6 7 0.000000089 -0.000000208 -0.000001368 7 7 -0.000000269 0.000000340 0.000003892 8 7 -0.000000093 -0.000000983 0.000005182 9 7 -0.000000299 0.000002439 -0.000000020 10 6 -0.000000017 0.000000098 0.000000095 11 6 0.000000110 -0.000000387 -0.000001647 12 6 0.000000084 -0.000001284 0.000001302 13 6 -0.000000083 0.000000392 0.000000006 14 6 -0.000000025 0.000001085 -0.000002860 15 6 0.000000177 -0.000001072 -0.000001660 16 6 0.000000141 -0.000000773 -0.000000426 17 6 -0.000000248 0.000001987 0.000000357 18 6 0.000000209 -0.000001220 -0.000001450 19 6 0.000000086 -0.000000482 -0.000000477 20 6 -0.000000284 0.000002345 0.000000266 21 6 0.000000163 -0.000001981 0.000003835 22 6 0.000000417 -0.000002796 -0.000001873 23 6 -0.000000132 0.000001091 -0.000000154 24 6 0.000000092 -0.000000451 -0.000001167 25 6 -0.000000206 0.000000229 0.000005108 26 6 0.000000209 -0.000001357 -0.000001295 27 6 -0.000000149 0.000001225 -0.000000711 28 6 0.000000110 -0.000000640 -0.000000961 29 6 -0.000000259 0.000001986 -0.000000466 30 6 -0.000000120 0.000001042 -0.000000539 31 6 -0.000000133 0.000001837 -0.000000309 32 1 0.000000251 -0.000001352 -0.000002133 33 1 0.000000122 -0.000001510 0.000001437 34 1 0.000000272 -0.000002514 0.000000878 35 1 -0.000000152 0.000002073 -0.000002446 36 1 -0.000000080 0.000001576 -0.000002912 37 1 0.000000070 0.000000717 -0.000004100 38 1 -0.000000245 0.000001529 0.000001805 39 1 -0.000000380 0.000002941 0.000000656 40 1 0.000000201 -0.000001456 -0.000000817 41 1 -0.000000454 0.000003564 0.000000536 42 1 0.000000202 -0.000003047 0.000003495 43 1 0.000000543 -0.000003804 -0.000002024 44 1 -0.000000381 0.000001184 0.000006093 45 1 0.000000368 -0.000002656 -0.000001613 46 1 -0.000000204 0.000001938 -0.000000649 47 1 0.000000207 -0.000001334 -0.000001097 48 1 -0.000000386 0.000003278 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000022 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 48 DE= -4.91D-11 DEPred=-8.86D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00218 0.00321 0.00351 0.00464 Eigenvalues --- 0.00542 0.00983 0.01231 0.01347 0.01496 Eigenvalues --- 0.01796 0.01799 0.01900 0.02057 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02461 Eigenvalues --- 0.02506 0.02636 0.02948 0.03418 0.03819 Eigenvalues --- 0.04731 0.04889 0.05194 0.05587 0.05604 Eigenvalues --- 0.05670 0.05783 0.05892 0.06069 0.06543 Eigenvalues --- 0.07147 0.07897 0.08851 0.09333 0.12336 Eigenvalues --- 0.14202 0.14946 0.15433 0.15918 0.15997 Eigenvalues --- 0.16001 0.16004 0.16009 0.16015 0.16022 Eigenvalues --- 0.16063 0.16094 0.16280 0.16443 0.17330 Eigenvalues --- 0.17919 0.18461 0.19645 0.21231 0.21988 Eigenvalues --- 0.22500 0.22730 0.23205 0.23666 0.24031 Eigenvalues --- 0.24101 0.24478 0.24674 0.24951 0.25013 Eigenvalues --- 0.25119 0.25625 0.25869 0.26336 0.26520 Eigenvalues --- 0.27899 0.28567 0.29302 0.30818 0.31586 Eigenvalues --- 0.32165 0.32765 0.33805 0.34440 0.34447 Eigenvalues --- 0.34517 0.34538 0.34775 0.34914 0.35229 Eigenvalues --- 0.35399 0.35417 0.35436 0.35486 0.35517 Eigenvalues --- 0.35560 0.35625 0.35866 0.36017 0.36171 Eigenvalues --- 0.37763 0.41024 0.41769 0.41861 0.42393 Eigenvalues --- 0.42727 0.43333 0.44190 0.45597 0.45805 Eigenvalues --- 0.46547 0.46905 0.47231 0.47530 0.47612 Eigenvalues --- 0.47742 0.48594 0.49715 0.51135 0.51863 Eigenvalues --- 0.52765 0.54037 0.55321 0.56663 0.60944 Eigenvalues --- 0.63359 0.64741 1.25693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.39365301D-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: 0.53121 0.46879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 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D79 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D89 -3.11773 0.00000 0.00001 -0.00000 0.00001 -3.11772 D90 0.02421 0.00000 0.00001 -0.00000 0.00001 0.02423 D91 0.02299 0.00000 0.00002 0.00000 0.00002 0.02300 D92 -3.11825 0.00000 0.00002 0.00000 0.00002 -3.11824 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 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3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.012665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714652 2.562752 2 9 0 -3.569176 -1.142528 1.732016 3 9 0 -7.010376 -1.112135 -1.438048 4 8 0 -0.873537 0.290078 -1.258572 5 7 0 -2.130567 2.040719 0.730568 6 7 0 1.550238 -1.017779 0.229934 7 7 0 -1.823215 2.743071 -0.382368 8 7 0 -3.484601 3.761597 0.750869 9 7 0 8.660771 0.930077 -1.670615 10 6 0 -1.561272 -0.209888 -0.138840 11 6 0 -0.886739 -1.562342 0.256217 12 6 0 -1.438035 0.801598 1.025513 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805331 -2.513822 -0.940655 15 6 0 0.478392 -1.383422 0.866264 16 6 0 -3.968976 -0.907377 0.461938 17 6 0 -3.519362 -0.242639 -1.770086 18 6 0 2.652133 -0.968636 1.055294 19 6 0 -5.304181 -1.134739 0.170904 20 6 0 -4.851015 -0.456739 -2.113543 21 6 0 -3.121990 2.659720 1.390082 22 6 0 2.404190 -1.316158 2.361070 23 6 0 -5.722440 -0.899764 -1.130619 24 6 0 3.948820 -0.565554 0.491500 25 6 0 -2.665517 3.762677 -0.326712 26 6 0 5.113875 -0.523013 1.273440 27 6 0 4.033646 -0.211711 -0.863717 28 6 0 6.325794 -0.139639 0.723548 29 6 0 5.240619 0.173294 -1.425501 30 6 0 6.396690 0.211776 -0.633156 31 6 0 7.644530 0.607656 -1.204995 32 1 0 -1.527087 -2.012025 1.021006 33 1 0 -0.380027 1.026586 1.182321 34 1 0 -1.859198 0.401363 1.947544 35 1 0 -0.152170 -2.100674 -1.710657 36 1 0 -1.796854 -2.678068 -1.370190 37 1 0 -0.403976 -3.479837 -0.623437 38 1 0 -1.072152 1.245354 -1.315313 39 1 0 -2.815608 0.095446 -2.522213 40 1 0 -5.989092 -1.482424 0.935008 41 1 0 -5.210901 -0.286345 -3.121928 42 1 0 -3.535395 2.283084 2.315348 43 1 0 3.087302 -1.361149 3.197144 44 1 0 -2.679805 4.528963 -1.089748 45 1 0 5.081094 -0.792558 2.323781 46 1 0 3.135104 -0.243017 -1.469342 47 1 0 7.219510 -0.110959 1.337619 48 1 0 5.294210 0.444985 -2.474429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611086 4.273458 6.297556 0.000000 5 N 5.076009 3.633945 6.201284 2.932839 0.000000 6 N 2.562360 5.336685 8.722109 3.130627 4.811794 7 N 5.930772 4.755721 6.548566 2.772508 1.351440 8 N 7.156574 5.002024 6.401228 4.786121 2.189804 9 N 9.352697 12.862550 15.805365 9.564644 11.110904 10 C 3.861569 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672679 2.969938 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139043 2.420109 2.919233 14 C 3.916143 4.081967 6.380808 2.822690 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306951 16 C 5.229510 1.352123 3.591934 3.738422 3.484707 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980052 4.400987 5.660025 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661235 21 C 5.959363 3.843694 6.111036 4.205486 1.342028 22 C 1.711998 6.008906 10.154259 5.140554 5.872919 23 C 7.497773 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641468 11.141180 5.200959 6.618818 25 C 7.072904 5.395924 6.623947 4.017275 2.090252 26 C 4.702432 8.717194 12.437714 6.551436 7.703855 27 C 4.977164 8.087469 11.095542 4.948550 6.753718 28 C 6.077529 9.996660 13.545172 7.479560 8.732929 29 C 6.294673 9.450597 12.318253 6.117549 7.903815 30 C 6.767082 10.331827 13.496296 7.297498 8.827167 31 C 8.191656 11.723326 14.757312 8.524153 10.067402 32 H 2.767175 2.330598 6.076448 3.305038 4.107709 33 H 3.271127 3.895881 7.443251 2.596912 2.072905 34 H 3.416374 2.313887 6.347247 3.356052 2.059650 35 H 4.384930 4.944287 6.934444 2.537804 5.198535 36 H 4.784368 3.888790 5.444040 3.110445 5.176051 37 H 3.821354 4.585810 7.064993 3.851771 5.940621 38 H 5.208324 4.606878 6.390253 0.977354 2.436899 39 H 6.469730 4.494320 4.497749 2.325148 3.851487 40 H 6.938208 2.570359 2.609892 5.841444 5.229011 41 H 8.360955 5.195102 2.599133 4.755742 5.453936 42 H 5.866886 3.475088 6.139299 4.881645 2.131621 43 H 2.446120 6.819317 11.113510 6.186129 6.699466 44 H 8.006070 6.396807 7.120193 4.610775 3.131544 45 H 4.433166 8.677547 12.667168 7.032992 7.910362 46 H 4.909702 7.483661 10.182687 4.049422 6.146735 47 H 6.775563 10.845065 14.532596 8.508728 9.613645 48 H 7.118543 9.938510 12.445945 6.288355 8.242917 6 7 8 9 10 6 N 0.000000 7 N 5.089115 0.000000 8 N 6.961566 2.254290 0.000000 9 N 7.613535 10.717299 12.703981 0.000000 10 C 3.235765 2.974540 4.501496 10.398847 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587876 2.428952 3.609079 10.453301 1.547258 13 C 4.676127 3.424842 4.416669 11.841379 1.535096 14 C 3.026075 5.383558 7.029980 10.099523 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525191 4.317745 4.702916 12.939650 2.577686 17 C 5.504704 3.703666 4.731842 12.236862 2.548755 18 C 1.377609 5.989356 7.754178 6.865816 4.444596 19 C 6.855671 5.240290 5.255601 14.236381 3.867901 20 C 6.839788 4.733216 5.278855 13.589990 3.844840 21 C 6.058024 2.198941 1.324467 12.296056 3.606673 22 C 2.315168 6.471070 7.940667 7.774629 4.816459 23 C 7.399789 5.388328 5.502382 14.509193 4.332998 24 C 2.454815 6.710219 8.605071 5.395752 5.557422 25 C 6.398062 1.323694 1.353544 11.752212 4.127460 26 C 3.746093 7.844248 9.621058 4.833156 6.830094 27 C 2.830748 6.577633 8.655524 4.833741 5.641680 28 C 4.880647 8.714322 10.557662 3.511186 7.934384 29 C 4.216400 7.588783 9.682043 3.511444 6.933112 30 C 5.073936 8.604487 10.590404 2.591977 7.984441 31 C 6.468497 9.740375 11.731594 1.163402 9.303325 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968567 2.734477 4.159905 9.480748 2.160943 34 H 4.072886 3.303540 3.919839 11.137341 2.194399 35 H 2.799419 5.293261 7.178470 9.319602 2.833946 36 H 4.064478 5.510467 6.986893 11.066656 2.768327 37 H 3.257134 6.387248 7.988575 10.134770 3.502390 38 H 3.792952 1.917717 4.052221 9.744508 1.934181 39 H 5.279602 3.545941 4.959968 11.538159 2.710545 40 H 7.586470 6.078225 5.814305 15.074081 4.730549 41 H 7.581753 5.306502 5.862125 14.000331 4.714281 42 H 6.411576 3.228129 2.153178 12.902131 4.016853 43 H 3.359286 7.332851 8.684278 7.746506 5.836388 44 H 7.099378 2.103221 2.150446 11.912096 4.961053 45 H 4.111187 8.215436 9.827792 5.633539 7.108096 46 H 2.449408 5.889242 8.049022 5.652403 4.881320 47 H 5.847216 9.637154 11.398200 3.494347 8.904598 48 H 4.844645 7.766316 9.923204 3.495020 7.271964 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456915 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834985 5.829539 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439130 22 C 3.914234 4.585989 6.197326 4.757816 2.438784 23 C 5.074084 5.089171 2.798011 5.178728 6.532364 24 C 4.942830 5.583232 7.054542 5.333738 3.585140 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689066 8.337979 6.625899 4.732209 27 C 5.223853 5.876673 7.086723 5.359229 4.123781 28 C 7.366350 7.826503 9.445895 7.698003 5.979923 29 C 6.586738 7.141895 8.356917 6.633941 5.509479 30 C 7.548961 8.030068 9.459909 7.706656 6.310243 31 C 8.923372 9.354452 10.760422 9.011861 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092844 3.427755 5.608322 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408206 5.626153 43 H 4.947982 5.465540 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036970 7.289492 6.982584 45 H 6.362579 6.835633 8.595061 6.947610 4.863984 46 H 4.570929 5.313109 6.256360 4.578547 3.716679 47 H 8.305855 8.711100 10.422610 8.681150 6.876338 48 H 7.049107 7.596045 8.616068 6.950640 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781933 4.309089 6.827704 4.543817 4.997723 22 C 6.662661 7.301189 1.373789 8.015530 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925226 7.809787 1.470284 9.276032 9.177973 25 C 4.912269 4.342227 7.250701 5.585236 5.076677 26 C 9.127128 9.158299 2.511244 10.494079 10.524975 27 C 8.141454 7.607259 2.482764 9.440203 8.975484 28 C 10.326672 10.156569 3.780619 11.685545 11.535627 29 C 9.462924 8.776616 3.762793 10.744872 10.134664 30 C 10.483261 9.991355 4.273867 11.805507 11.364389 31 C 11.829942 11.210477 5.702423 13.137662 12.573665 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631947 5.471890 5.749149 34 H 2.893266 4.122093 4.798449 4.169408 5.116614 35 H 4.551059 3.846272 4.098306 5.569248 4.994396 36 H 3.348157 3.009696 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296984 5.490216 5.579937 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102599 4.405538 5.371459 43 H 7.581446 8.341009 2.220576 8.923361 9.593656 44 H 5.798576 4.892432 7.953261 6.368211 5.533492 45 H 9.240314 9.540964 2.745890 10.611593 10.883447 46 H 7.391832 6.661258 2.670875 8.643328 8.014910 47 H 11.250926 11.180275 4.655776 12.619517 12.558968 48 H 9.811104 8.868369 4.630102 11.037174 10.191611 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078012 8.854795 0.000000 24 C 7.823438 2.538618 9.812045 0.000000 25 C 2.090996 7.662941 5.632886 7.946855 0.000000 26 C 8.830225 3.025626 11.106177 1.403779 9.024775 27 C 8.032923 3.778119 9.783959 1.403216 7.807875 28 C 9.876299 4.409609 12.213749 2.425955 9.857727 29 C 9.167499 4.960032 11.019395 2.426837 8.752028 30 C 10.034500 5.219198 12.180160 2.803776 9.737884 31 C 11.263363 6.624125 13.451904 4.232350 10.817698 32 H 4.950266 4.211287 4.844337 5.688427 6.038174 33 H 3.198226 3.824888 6.132038 4.663803 3.871283 34 H 2.646806 4.614906 5.108097 6.065316 4.137732 35 H 6.410598 4.871283 5.727699 4.901449 6.527718 36 H 6.153622 5.781511 4.316247 6.398544 6.582296 37 H 7.009708 4.634068 5.932964 5.355647 7.593196 38 H 3.677150 5.671163 5.124531 5.635079 3.138958 39 H 4.687795 7.285971 3.372928 7.434842 4.276837 40 H 5.058135 8.515191 2.162733 9.989967 6.336338 41 H 5.779367 9.439989 2.145523 9.850650 5.539566 42 H 1.081145 6.945164 5.175749 8.213077 3.150613 43 H 7.614995 1.080595 9.826187 2.948846 8.471486 44 H 3.136743 8.480600 6.223373 8.508414 1.081491 45 H 8.948776 2.727886 11.342870 2.165832 9.369378 46 H 7.466821 4.044493 8.888314 2.147339 7.141316 47 H 10.706355 5.068261 13.198806 3.408811 10.746572 48 H 9.522180 5.902194 11.179479 3.409985 8.886902 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520828 8.394508 33 H 5.708987 5.019976 6.821920 6.254639 7.062844 34 H 7.066303 6.557794 8.293669 7.863641 8.651915 35 H 6.255005 4.669748 7.192706 5.859558 7.028229 36 H 7.706570 6.350918 8.763833 7.593375 8.719437 37 H 6.541226 5.516418 7.632896 6.771272 7.738033 38 H 6.935106 5.328804 7.797741 6.404102 7.570814 39 H 8.812842 7.053881 9.703374 8.130906 9.404707 40 H 11.149480 10.261842 12.389681 11.593956 12.599089 41 H 11.223915 9.516655 12.161600 10.598273 11.881846 42 H 9.152575 8.580258 10.278446 9.770547 10.565524 43 H 2.917209 4.325201 4.254245 5.325424 5.300692 44 H 9.583766 8.221648 10.304595 9.045313 10.061279 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382619 3.251911 0.000000 34 H 10.015084 2.606379 1.778881 0.000000 35 H 8.269176 3.059450 4.266262 4.749375 0.000000 36 H 9.998150 2.496839 4.716691 4.527045 1.776031 37 H 9.045676 2.473871 4.854810 4.877635 1.774132 38 H 8.740673 4.034336 2.600975 3.460924 3.492645 39 H 10.555184 4.319273 4.530193 4.581160 3.546191 40 H 13.957926 4.494148 6.149627 4.650796 6.438279 41 H 13.028276 5.806235 6.602097 6.116077 5.556459 42 H 11.840211 4.914935 3.580347 2.546721 6.846332 43 H 6.635009 5.143131 4.667243 5.397759 5.926853 44 H 11.044538 6.969115 4.766331 5.189953 7.122257 45 H 4.580836 6.844879 5.868224 7.052280 6.736090 46 H 4.596569 5.573800 4.582506 6.085507 3.783556 47 H 2.676179 8.956408 7.685773 9.113585 8.221473 48 H 2.676178 8.048916 6.775474 8.409934 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412164 0.000000 40 H 4.931366 6.132856 6.056486 4.951066 0.000000 41 H 4.521576 6.288670 4.768564 2.498569 4.300572 42 H 6.420183 7.187036 4.508453 5.357784 4.701598 43 H 6.815408 5.592378 6.667622 8.347279 9.354832 44 H 7.266329 8.338927 3.662992 4.661165 7.154564 45 H 8.031608 6.781854 7.433608 9.307530 11.178265 46 H 5.501228 4.870077 4.465420 6.052609 9.516722 47 H 9.757925 8.562279 8.810749 10.753814 13.285714 48 H 7.826620 7.162382 6.520330 8.117488 11.943704 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485516 7.610394 0.000000 44 H 5.807184 4.167815 9.291414 0.000000 45 H 11.654919 9.148963 2.249726 10.010110 0.000000 46 H 8.508156 8.074690 4.798812 7.531869 4.298448 47 H 13.207325 11.061437 4.700634 11.198992 2.451514 48 H 10.550424 10.211880 6.348173 9.065380 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109773366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2016 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2424 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000470 -0.000003138 -0.000002116 2 9 0.000000298 -0.000002318 -0.000000788 3 9 -0.000000191 0.000001408 -0.000000220 4 8 -0.000000225 0.000001524 0.000000603 5 7 0.000000197 -0.000000984 0.000002657 6 7 0.000000066 -0.000000238 -0.000001367 7 7 -0.000000378 0.000000262 0.000004073 8 7 -0.000000175 -0.000000817 0.000005097 9 7 -0.000000271 0.000002448 -0.000000031 10 6 -0.000000038 0.000000089 0.000000127 11 6 0.000000108 -0.000000364 -0.000001643 12 6 0.000000035 -0.000001213 0.000001328 13 6 -0.000000090 0.000000390 -0.000000023 14 6 -0.000000026 0.000001081 -0.000002848 15 6 0.000000169 -0.000001080 -0.000001665 16 6 0.000000174 -0.000000763 -0.000000431 17 6 -0.000000209 0.000001980 0.000000405 18 6 0.000000224 -0.000001194 -0.000001413 19 6 0.000000088 -0.000000488 -0.000000467 20 6 -0.000000285 0.000002350 0.000000252 21 6 0.000000263 -0.000002148 0.000003886 22 6 0.000000419 -0.000002812 -0.000001886 23 6 -0.000000123 0.000001099 -0.000000147 24 6 0.000000075 -0.000000453 -0.000001157 25 6 -0.000000131 0.000000177 0.000005090 26 6 0.000000250 -0.000001335 -0.000001304 27 6 -0.000000131 0.000001223 -0.000000742 28 6 0.000000118 -0.000000602 -0.000001048 29 6 -0.000000183 0.000001976 -0.000000437 30 6 -0.000000059 0.000001052 -0.000000529 31 6 -0.000000292 0.000001787 -0.000000243 32 1 0.000000258 -0.000001354 -0.000002144 33 1 0.000000099 -0.000001516 0.000001434 34 1 0.000000284 -0.000002510 0.000000876 35 1 -0.000000148 0.000002074 -0.000002453 36 1 -0.000000080 0.000001573 -0.000002914 37 1 0.000000073 0.000000716 -0.000004104 38 1 -0.000000235 0.000001509 0.000001789 39 1 -0.000000389 0.000002940 0.000000648 40 1 0.000000198 -0.000001458 -0.000000816 41 1 -0.000000455 0.000003566 0.000000533 42 1 0.000000171 -0.000003046 0.000003542 43 1 0.000000535 -0.000003810 -0.000002021 44 1 -0.000000396 0.000001196 0.000006097 45 1 0.000000369 -0.000002633 -0.000001597 46 1 -0.000000211 0.000001917 -0.000000657 47 1 0.000000176 -0.000001317 -0.000001095 48 1 -0.000000392 0.000003253 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001645 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 0.000000034 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 49 DE= 1.73D-11 DEPred=-4.01D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00210 0.00296 0.00333 0.00455 Eigenvalues --- 0.00547 0.00988 0.01242 0.01353 0.01496 Eigenvalues --- 0.01794 0.01804 0.01902 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02460 Eigenvalues --- 0.02506 0.02642 0.02952 0.03371 0.03826 Eigenvalues --- 0.04736 0.04901 0.05199 0.05587 0.05603 Eigenvalues --- 0.05671 0.05805 0.05907 0.06069 0.06544 Eigenvalues --- 0.07145 0.07940 0.08823 0.09336 0.12349 Eigenvalues --- 0.13891 0.14987 0.15379 0.15923 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16016 0.16022 Eigenvalues --- 0.16051 0.16095 0.16263 0.16444 0.17343 Eigenvalues --- 0.17922 0.18522 0.19730 0.21077 0.21937 Eigenvalues --- 0.22471 0.22734 0.23271 0.23738 0.24029 Eigenvalues --- 0.24117 0.24471 0.24674 0.24953 0.25014 Eigenvalues --- 0.25117 0.25635 0.25870 0.26290 0.26567 Eigenvalues --- 0.27899 0.28583 0.29314 0.30587 0.31645 Eigenvalues --- 0.32160 0.32763 0.33711 0.34441 0.34447 Eigenvalues --- 0.34520 0.34535 0.34777 0.34939 0.35227 Eigenvalues --- 0.35399 0.35418 0.35453 0.35489 0.35519 Eigenvalues --- 0.35541 0.35613 0.35877 0.35988 0.36219 Eigenvalues --- 0.37748 0.41046 0.41738 0.41892 0.42431 Eigenvalues --- 0.42723 0.43395 0.44148 0.45391 0.45818 Eigenvalues --- 0.46550 0.46936 0.47256 0.47520 0.47609 Eigenvalues --- 0.47746 0.48608 0.49674 0.51154 0.52020 Eigenvalues --- 0.52785 0.54007 0.55389 0.56667 0.61074 Eigenvalues --- 0.63235 0.64912 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.35266019D-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: 0.57301 0.42699 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 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 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0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.596215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714657 2.562750 2 9 0 -3.569176 -1.142528 1.732016 3 9 0 -7.010378 -1.112132 -1.438047 4 8 0 -0.873537 0.290077 -1.258572 5 7 0 -2.130564 2.040719 0.730568 6 7 0 1.550237 -1.017780 0.229934 7 7 0 -1.823213 2.743070 -0.382368 8 7 0 -3.484595 3.761599 0.750870 9 7 0 8.660769 0.930084 -1.670613 10 6 0 -1.561272 -0.209889 -0.138841 11 6 0 -0.886740 -1.562343 0.256216 12 6 0 -1.438034 0.801597 1.025513 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805332 -2.513823 -0.940656 15 6 0 0.478391 -1.383425 0.866263 16 6 0 -3.968977 -0.907377 0.461938 17 6 0 -3.519362 -0.242638 -1.770085 18 6 0 2.652132 -0.968638 1.055294 19 6 0 -5.304182 -1.134738 0.170904 20 6 0 -4.851016 -0.456738 -2.113542 21 6 0 -3.121986 2.659721 1.390083 22 6 0 2.404190 -1.316163 2.361069 23 6 0 -5.722441 -0.899762 -1.130618 24 6 0 3.948819 -0.565555 0.491500 25 6 0 -2.665512 3.762678 -0.326712 26 6 0 5.113873 -0.523006 1.273442 27 6 0 4.033646 -0.211717 -0.863719 28 6 0 6.325791 -0.139630 0.723550 29 6 0 5.240619 0.173290 -1.425502 30 6 0 6.396688 0.211779 -0.633155 31 6 0 7.644528 0.607660 -1.204993 32 1 0 -1.527087 -2.012026 1.021005 33 1 0 -0.380026 1.026584 1.182321 34 1 0 -1.859197 0.401362 1.947543 35 1 0 -0.152171 -2.100675 -1.710658 36 1 0 -1.796855 -2.678069 -1.370191 37 1 0 -0.403978 -3.479838 -0.623439 38 1 0 -1.072151 1.245353 -1.315314 39 1 0 -2.815609 0.095447 -2.522213 40 1 0 -5.989093 -1.482423 0.935009 41 1 0 -5.210902 -0.286343 -3.121927 42 1 0 -3.535390 2.283087 2.315350 43 1 0 3.087302 -1.361156 3.197142 44 1 0 -2.679800 4.528962 -1.089749 45 1 0 5.081090 -0.792546 2.323784 46 1 0 3.135106 -0.243028 -1.469345 47 1 0 7.219506 -0.110945 1.337623 48 1 0 5.294211 0.444976 -2.474431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611087 4.273458 6.297556 0.000000 5 N 5.076011 3.633946 6.201285 2.932839 0.000000 6 N 2.562360 5.336684 8.722109 3.130626 4.811792 7 N 5.930773 4.755721 6.548566 2.772507 1.351440 8 N 7.156576 5.002026 6.401230 4.786121 2.189804 9 N 9.352697 12.862548 15.805365 9.564642 11.110898 10 C 3.861570 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392951 3.841115 12 C 3.672681 2.969938 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916142 4.081967 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484708 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260420 9.980052 4.400986 5.660023 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405267 4.111173 2.355563 4.136308 4.661235 21 C 5.959365 3.843696 6.111038 4.205486 1.342028 22 C 1.711998 6.008906 10.154259 5.140554 5.872919 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641467 11.141179 5.200959 6.618815 25 C 7.072905 5.395926 6.623948 4.017275 2.090252 26 C 4.702432 8.717192 12.437713 6.551433 7.703848 27 C 4.977164 8.087469 11.095542 4.948551 6.753718 28 C 6.077529 9.996658 13.545171 7.479558 8.732921 29 C 6.294673 9.450597 12.318254 6.117549 7.903814 30 C 6.767082 10.331826 13.496296 7.297497 8.827163 31 C 8.191656 11.723324 14.757312 8.524152 10.067397 32 H 2.767174 2.330598 6.076448 3.305038 4.107710 33 H 3.271129 3.895881 7.443251 2.596912 2.072905 34 H 3.416376 2.313887 6.347247 3.356052 2.059650 35 H 4.384929 4.944287 6.934445 2.537803 5.198535 36 H 4.784368 3.888791 5.444041 3.110444 5.176051 37 H 3.821352 4.585811 7.064993 3.851771 5.940621 38 H 5.208325 4.606878 6.390253 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851487 40 H 6.938208 2.570359 2.609892 5.841444 5.229012 41 H 8.360956 5.195102 2.599133 4.755742 5.453936 42 H 5.866888 3.475091 6.139302 4.881646 2.131621 43 H 2.446120 6.819317 11.113510 6.186130 6.699467 44 H 8.006072 6.396808 7.120194 4.610774 3.131544 45 H 4.433166 8.677544 12.667166 7.032989 7.910353 46 H 4.909703 7.483662 10.182689 4.049425 6.146739 47 H 6.775563 10.845062 14.532595 8.508725 9.613636 48 H 7.118543 9.938511 12.445946 6.288356 8.242918 6 7 8 9 10 6 N 0.000000 7 N 5.089113 0.000000 8 N 6.961564 2.254290 0.000000 9 N 7.613535 10.717293 12.703973 0.000000 10 C 3.235765 2.974539 4.501497 10.398845 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587874 2.428952 3.609079 10.453298 1.547258 13 C 4.676127 3.424842 4.416671 11.841378 1.535096 14 C 3.026076 5.383557 7.029981 10.099525 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525191 4.317745 4.702919 12.939649 2.577686 17 C 5.504704 3.703665 4.731843 12.236861 2.548755 18 C 1.377609 5.989354 7.754176 6.865816 4.444596 19 C 6.855671 5.240291 5.255603 14.236380 3.867901 20 C 6.839788 4.733215 5.278857 13.589989 3.844840 21 C 6.058021 2.198941 1.324467 12.296048 3.606674 22 C 2.315168 6.471070 7.940667 7.774629 4.816459 23 C 7.399789 5.388328 5.502385 14.509192 4.332998 24 C 2.454815 6.710215 8.605067 5.395752 5.557421 25 C 6.398060 1.323694 1.353544 11.752204 4.127460 26 C 3.746093 7.844241 9.621049 4.833156 6.830091 27 C 2.830748 6.577634 8.655524 4.833741 5.641681 28 C 4.880647 8.714315 10.557652 3.511186 7.934382 29 C 4.216400 7.588782 9.682041 3.511444 6.933112 30 C 5.073936 8.604482 10.590397 2.591976 7.984440 31 C 6.468497 9.740370 11.731586 1.163402 9.303323 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968565 2.734477 4.159905 9.480744 2.160943 34 H 4.072885 3.303540 3.919839 11.137338 2.194399 35 H 2.799420 5.293260 7.178470 9.319604 2.833946 36 H 4.064478 5.510466 6.986894 11.066658 2.768327 37 H 3.257136 6.387247 7.988575 10.134773 3.502390 38 H 3.792951 1.917717 4.052221 9.744504 1.934181 39 H 5.279602 3.545941 4.959968 11.538158 2.710545 40 H 7.586469 6.078226 5.814308 15.074080 4.730549 41 H 7.581753 5.306502 5.862126 14.000331 4.714281 42 H 6.411574 3.228129 2.153178 12.902124 4.016854 43 H 3.359286 7.332852 8.684278 7.746506 5.836389 44 H 7.099375 2.103221 2.150446 11.912088 4.961052 45 H 4.111187 8.215427 9.827780 5.633539 7.108093 46 H 2.449408 5.889246 8.049027 5.652403 4.881322 47 H 5.847216 9.637144 11.398187 3.494347 8.904595 48 H 4.844645 7.766317 9.923205 3.495020 7.271965 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456914 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834986 5.829538 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534014 3.634285 6.129012 5.439130 22 C 3.914234 4.585990 6.197326 4.757816 2.438784 23 C 5.074084 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583230 7.054541 5.333739 3.585140 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689061 8.337978 6.625902 4.732210 27 C 5.223853 5.876673 7.086723 5.359228 4.123781 28 C 7.366350 7.826498 9.445893 7.698006 5.979923 29 C 6.586738 7.141894 8.356917 6.633941 5.509479 30 C 7.548961 8.030065 9.459909 7.706657 6.310243 31 C 8.923373 9.354449 10.760421 9.011863 7.720624 32 H 1.094149 2.815036 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236819 3.133521 35 H 2.167484 4.190854 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787210 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468607 41 H 5.633685 5.711339 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408208 5.626153 43 H 4.947982 5.465541 7.199422 5.796776 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835626 8.595059 6.947613 4.863984 46 H 4.570929 5.313113 6.256362 4.578545 3.716679 47 H 8.305855 8.711094 10.422608 8.681153 6.876338 48 H 7.049107 7.596046 8.616069 6.950639 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309091 6.827702 4.543819 4.997725 22 C 6.662661 7.301189 1.373789 8.015530 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925226 7.809787 1.470284 9.276032 9.177973 25 C 4.912270 4.342228 7.250699 5.585237 5.076678 26 C 9.127127 9.158298 2.511244 10.494078 10.524974 27 C 8.141455 7.607259 2.482764 9.440204 8.975485 28 C 10.326670 10.156568 3.780619 11.685543 11.535626 29 C 9.462924 8.776617 3.762793 10.744872 10.134665 30 C 10.483261 9.991355 4.273867 11.805506 11.364389 31 C 11.829940 11.210477 5.702423 13.137661 12.573664 32 H 2.737815 3.858766 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631946 5.471890 5.749149 34 H 2.893266 4.122093 4.798448 4.169408 5.116613 35 H 4.551059 3.846272 4.098306 5.569248 4.994396 36 H 3.348158 3.009696 5.347767 4.130156 3.848998 37 H 4.528224 4.636796 4.296985 5.490216 5.579937 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803157 7.102597 4.405541 5.371461 43 H 7.581446 8.341010 2.220576 8.923361 9.593656 44 H 5.798577 4.892432 7.953258 6.368212 5.533492 45 H 9.240312 9.540962 2.745890 10.611591 10.883445 46 H 7.391833 6.661260 2.670875 8.643329 8.014911 47 H 11.250924 11.180273 4.655776 12.619515 12.558966 48 H 9.811104 8.868370 4.630102 11.037175 10.191613 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823435 2.538618 9.812045 0.000000 25 C 2.090996 7.662941 5.632887 7.946851 0.000000 26 C 8.830217 3.025626 11.106176 1.403779 9.024767 27 C 8.032922 3.778119 9.783960 1.403216 7.807875 28 C 9.876291 4.409609 12.213748 2.425955 9.857718 29 C 9.167498 4.960032 11.019395 2.426837 8.752026 30 C 10.034494 5.219198 12.180159 2.803776 9.737878 31 C 11.263356 6.624125 13.451904 4.232350 10.817691 32 H 4.950267 4.211287 4.844337 5.688427 6.038175 33 H 3.198225 3.824888 6.132038 4.663800 3.871283 34 H 2.646806 4.614907 5.108097 6.065315 4.137731 35 H 6.410598 4.871283 5.727700 4.901450 6.527718 36 H 6.153624 5.781510 4.316247 6.398545 6.582296 37 H 7.009709 4.634067 5.932964 5.355649 7.593195 38 H 3.677150 5.671164 5.124531 5.635078 3.138958 39 H 4.687796 7.285972 3.372928 7.434842 4.276837 40 H 5.058137 8.515191 2.162733 9.989966 6.336340 41 H 5.779368 9.439989 2.145523 9.850650 5.539567 42 H 1.081145 6.945164 5.175752 8.213073 3.150613 43 H 7.614996 1.080595 9.826187 2.948846 8.471487 44 H 3.136743 8.480600 6.223374 8.508410 1.081491 45 H 8.948765 2.727886 11.342869 2.165832 9.369367 46 H 7.466825 4.044493 8.888316 2.147339 7.141320 47 H 10.706344 5.068261 13.198805 3.408811 10.746560 48 H 9.522181 5.902194 11.179480 3.409985 8.886902 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810526 6.141258 8.078493 7.520828 8.394509 33 H 5.708981 5.019977 6.821914 6.254638 7.062840 34 H 7.066299 6.557794 8.293664 7.863641 8.651913 35 H 6.255007 4.669747 7.192709 5.859557 7.028230 36 H 7.706572 6.350917 8.763835 7.593375 8.719438 37 H 6.541230 5.516417 7.632900 6.771272 7.738036 38 H 6.935103 5.328805 7.797736 6.404102 7.570811 39 H 8.812841 7.053882 9.703372 8.130907 9.404706 40 H 11.149478 10.261842 12.389680 11.593956 12.599088 41 H 11.223915 9.516656 12.161600 10.598274 11.881846 42 H 9.152567 8.580258 10.278438 9.770545 10.565518 43 H 2.917209 4.325202 4.254245 5.325424 5.300692 44 H 9.583757 8.221648 10.304586 9.045311 10.061272 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382615 3.251911 0.000000 34 H 10.015081 2.606380 1.778881 0.000000 35 H 8.269177 3.059450 4.266262 4.749375 0.000000 36 H 9.998151 2.496839 4.716691 4.527046 1.776031 37 H 9.045679 2.473871 4.854810 4.877635 1.774132 38 H 8.740671 4.034336 2.600976 3.460924 3.492644 39 H 10.555184 4.319273 4.530193 4.581160 3.546192 40 H 13.957925 4.494148 6.149626 4.650796 6.438280 41 H 13.028275 5.806235 6.602097 6.116077 5.556459 42 H 11.840204 4.914937 3.580346 2.546722 6.846333 43 H 6.635009 5.143131 4.667244 5.397761 5.926852 44 H 11.044530 6.969115 4.766331 5.189953 7.122256 45 H 4.580836 6.844879 5.868216 7.052274 6.736093 46 H 4.596569 5.573799 4.582510 6.085510 3.783553 47 H 2.676179 8.956409 7.685765 9.113579 8.221476 48 H 2.676178 8.048916 6.775475 8.409935 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171341 4.712109 2.412164 0.000000 40 H 4.931366 6.132857 6.056486 4.951066 0.000000 41 H 4.521576 6.288670 4.768564 2.498569 4.300573 42 H 6.420185 7.187038 4.508453 5.357785 4.701601 43 H 6.815407 5.592377 6.667623 8.347279 9.354832 44 H 7.266329 8.338927 3.662991 4.661165 7.154566 45 H 8.031611 6.781860 7.433602 9.307528 11.178263 46 H 5.501226 4.870073 4.465424 6.052611 9.516723 47 H 9.757928 8.562285 8.810744 10.753812 13.285712 48 H 7.826619 7.162381 6.520332 8.117490 11.943705 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485516 7.610395 0.000000 44 H 5.807184 4.167815 9.291415 0.000000 45 H 11.654918 9.148952 2.249725 10.010099 0.000000 46 H 8.508158 8.074694 4.798812 7.531873 4.298448 47 H 13.207324 11.061426 4.700634 11.198980 2.451513 48 H 10.550425 10.211880 6.348173 9.065381 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109942807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000448 -0.000003140 -0.000002082 2 9 0.000000317 -0.000002324 -0.000000745 3 9 -0.000000135 0.000001415 -0.000000206 4 8 -0.000000205 0.000001464 0.000000595 5 7 -0.000000017 -0.000001020 0.000002958 6 7 0.000000111 -0.000000237 -0.000001364 7 7 -0.000000122 0.000000382 0.000003662 8 7 -0.000000006 -0.000001205 0.000005248 9 7 -0.000000332 0.000002421 -0.000000007 10 6 0.000000015 0.000000073 0.000000058 11 6 0.000000118 -0.000000392 -0.000001681 12 6 0.000000119 -0.000001380 0.000001303 13 6 -0.000000023 0.000000435 0.000000018 14 6 -0.000000022 0.000001093 -0.000002859 15 6 0.000000202 -0.000001063 -0.000001653 16 6 0.000000074 -0.000000786 -0.000000390 17 6 -0.000000276 0.000001987 0.000000297 18 6 0.000000187 -0.000001190 -0.000001484 19 6 0.000000073 -0.000000483 -0.000000508 20 6 -0.000000298 0.000002340 0.000000285 21 6 -0.000000011 -0.000001800 0.000003892 22 6 0.000000418 -0.000002809 -0.000001866 23 6 -0.000000137 0.000001095 -0.000000146 24 6 0.000000104 -0.000000435 -0.000001164 25 6 -0.000000284 0.000000279 0.000005193 26 6 0.000000169 -0.000001362 -0.000001290 27 6 -0.000000138 0.000001215 -0.000000703 28 6 0.000000099 -0.000000646 -0.000000900 29 6 -0.000000313 0.000001975 -0.000000495 30 6 -0.000000169 0.000001034 -0.000000546 31 6 -0.000000015 0.000001880 -0.000000359 32 1 0.000000235 -0.000001352 -0.000002122 33 1 0.000000144 -0.000001494 0.000001433 34 1 0.000000257 -0.000002513 0.000000894 35 1 -0.000000159 0.000002072 -0.000002435 36 1 -0.000000082 0.000001574 -0.000002909 37 1 0.000000068 0.000000724 -0.000004096 38 1 -0.000000267 0.000001550 0.000001822 39 1 -0.000000371 0.000002945 0.000000648 40 1 0.000000211 -0.000001454 -0.000000823 41 1 -0.000000447 0.000003565 0.000000540 42 1 0.000000249 -0.000003031 0.000003415 43 1 0.000000539 -0.000003807 -0.000002017 44 1 -0.000000366 0.000001172 0.000006080 45 1 0.000000376 -0.000002655 -0.000001623 46 1 -0.000000197 0.000001942 -0.000000645 47 1 0.000000231 -0.000001337 -0.000001093 48 1 -0.000000375 0.000003280 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000022 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 50 DE= 8.19D-12 DEPred=-1.60D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00216 0.00317 0.00347 0.00465 Eigenvalues --- 0.00542 0.00986 0.01241 0.01349 0.01496 Eigenvalues --- 0.01796 0.01801 0.01901 0.02057 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02461 Eigenvalues --- 0.02506 0.02644 0.02950 0.03434 0.03819 Eigenvalues --- 0.04734 0.04892 0.05200 0.05589 0.05603 Eigenvalues --- 0.05670 0.05809 0.05907 0.06074 0.06558 Eigenvalues --- 0.07170 0.07903 0.08848 0.09335 0.12338 Eigenvalues --- 0.14168 0.14957 0.15435 0.15922 0.15997 Eigenvalues --- 0.16002 0.16004 0.16009 0.16016 0.16023 Eigenvalues --- 0.16065 0.16096 0.16277 0.16453 0.17346 Eigenvalues --- 0.17929 0.18479 0.19668 0.21232 0.21991 Eigenvalues --- 0.22498 0.22749 0.23197 0.23666 0.24037 Eigenvalues --- 0.24104 0.24472 0.24680 0.24952 0.25015 Eigenvalues --- 0.25131 0.25636 0.25871 0.26352 0.26533 Eigenvalues --- 0.27909 0.28593 0.29300 0.30838 0.31595 Eigenvalues --- 0.32174 0.32796 0.33816 0.34441 0.34450 Eigenvalues --- 0.34521 0.34540 0.34775 0.34917 0.35236 Eigenvalues --- 0.35399 0.35417 0.35441 0.35486 0.35519 Eigenvalues --- 0.35558 0.35624 0.35875 0.36023 0.36180 Eigenvalues --- 0.37885 0.41034 0.41782 0.41856 0.42416 Eigenvalues --- 0.42731 0.43363 0.44200 0.45579 0.45817 Eigenvalues --- 0.46551 0.46905 0.47244 0.47528 0.47622 Eigenvalues --- 0.47740 0.48611 0.49730 0.51298 0.51857 Eigenvalues --- 0.52788 0.54122 0.55340 0.56680 0.60956 Eigenvalues --- 0.63298 0.64826 1.25706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.88151691D-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: 0.47191 0.52809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14132 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.531379D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714655 2.562751 2 9 0 -3.569176 -1.142528 1.732016 3 9 0 -7.010377 -1.112133 -1.438048 4 8 0 -0.873537 0.290077 -1.258572 5 7 0 -2.130565 2.040719 0.730568 6 7 0 1.550237 -1.017779 0.229934 7 7 0 -1.823214 2.743070 -0.382368 8 7 0 -3.484597 3.761599 0.750869 9 7 0 8.660769 0.930082 -1.670614 10 6 0 -1.561272 -0.209888 -0.138840 11 6 0 -0.886740 -1.562342 0.256217 12 6 0 -1.438035 0.801597 1.025513 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805332 -2.513822 -0.940655 15 6 0 0.478391 -1.383424 0.866263 16 6 0 -3.968977 -0.907377 0.461938 17 6 0 -3.519362 -0.242639 -1.770086 18 6 0 2.652132 -0.968637 1.055294 19 6 0 -5.304182 -1.134738 0.170904 20 6 0 -4.851016 -0.456738 -2.113543 21 6 0 -3.121987 2.659721 1.390082 22 6 0 2.404190 -1.316161 2.361069 23 6 0 -5.722440 -0.899763 -1.130619 24 6 0 3.948819 -0.565555 0.491500 25 6 0 -2.665514 3.762678 -0.326712 26 6 0 5.113874 -0.523010 1.273441 27 6 0 4.033646 -0.211714 -0.863718 28 6 0 6.325792 -0.139635 0.723549 29 6 0 5.240618 0.173293 -1.425502 30 6 0 6.396689 0.211778 -0.633155 31 6 0 7.644529 0.607659 -1.204994 32 1 0 -1.527087 -2.012026 1.021006 33 1 0 -0.380027 1.026585 1.182321 34 1 0 -1.859198 0.401363 1.947544 35 1 0 -0.152171 -2.100675 -1.710657 36 1 0 -1.796855 -2.678069 -1.370190 37 1 0 -0.403978 -3.479838 -0.623437 38 1 0 -1.072151 1.245353 -1.315313 39 1 0 -2.815609 0.095447 -2.522213 40 1 0 -5.989093 -1.482424 0.935009 41 1 0 -5.210901 -0.286344 -3.121928 42 1 0 -3.535392 2.283086 2.315349 43 1 0 3.087302 -1.361153 3.197143 44 1 0 -2.679801 4.528962 -1.089749 45 1 0 5.081092 -0.792553 2.323782 46 1 0 3.135104 -0.243022 -1.469344 47 1 0 7.219508 -0.110952 1.337620 48 1 0 5.294210 0.444982 -2.474430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611087 4.273458 6.297556 0.000000 5 N 5.076011 3.633946 6.201285 2.932839 0.000000 6 N 2.562360 5.336685 8.722109 3.130626 4.811793 7 N 5.930773 4.755721 6.548566 2.772507 1.351440 8 N 7.156576 5.002026 6.401230 4.786120 2.189804 9 N 9.352697 12.862549 15.805365 9.564642 11.110900 10 C 3.861569 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672681 2.969938 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420108 2.919233 14 C 3.916143 4.081967 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484708 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980052 4.400986 5.660024 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405267 4.111173 2.355563 4.136308 4.661235 21 C 5.959365 3.843696 6.111038 4.205486 1.342028 22 C 1.711998 6.008906 10.154260 5.140554 5.872919 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641468 11.141179 5.200959 6.618816 25 C 7.072905 5.395926 6.623948 4.017275 2.090252 26 C 4.702432 8.717193 12.437713 6.551434 7.703851 27 C 4.977164 8.087469 11.095542 4.948550 6.753717 28 C 6.077529 9.996659 13.545171 7.479558 8.732925 29 C 6.294673 9.450597 12.318253 6.117548 7.903813 30 C 6.767082 10.331827 13.496296 7.297497 8.827164 31 C 8.191656 11.723325 14.757312 8.524152 10.067399 32 H 2.767174 2.330598 6.076448 3.305038 4.107710 33 H 3.271128 3.895881 7.443251 2.596912 2.072905 34 H 3.416376 2.313887 6.347247 3.356052 2.059650 35 H 4.384929 4.944286 6.934444 2.537803 5.198535 36 H 4.784368 3.888790 5.444040 3.110444 5.176051 37 H 3.821353 4.585810 7.064993 3.851771 5.940621 38 H 5.208325 4.606878 6.390253 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851487 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360956 5.195102 2.599133 4.755742 5.453936 42 H 5.866888 3.475090 6.139301 4.881646 2.131622 43 H 2.446120 6.819317 11.113511 6.186129 6.699467 44 H 8.006071 6.396808 7.120194 4.610774 3.131544 45 H 4.433166 8.677546 12.667167 7.032990 7.910358 46 H 4.909703 7.483662 10.182687 4.049423 6.146736 47 H 6.775563 10.845064 14.532596 8.508726 9.613640 48 H 7.118543 9.938510 12.445945 6.288355 8.242917 6 7 8 9 10 6 N 0.000000 7 N 5.089114 0.000000 8 N 6.961565 2.254290 0.000000 9 N 7.613535 10.717295 12.703976 0.000000 10 C 3.235765 2.974539 4.501496 10.398846 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587875 2.428952 3.609079 10.453299 1.547258 13 C 4.676127 3.424842 4.416670 11.841378 1.535096 14 C 3.026075 5.383557 7.029980 10.099524 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525191 4.317745 4.702918 12.939649 2.577686 17 C 5.504703 3.703665 4.731843 12.236861 2.548755 18 C 1.377609 5.989355 7.754177 6.865816 4.444596 19 C 6.855671 5.240291 5.255603 14.236380 3.867901 20 C 6.839788 4.733216 5.278856 13.589989 3.844840 21 C 6.058022 2.198941 1.324467 12.296051 3.606673 22 C 2.315168 6.471070 7.940667 7.774629 4.816459 23 C 7.399789 5.388329 5.502384 14.509192 4.332998 24 C 2.454815 6.710216 8.605068 5.395752 5.557421 25 C 6.398061 1.323694 1.353544 11.752207 4.127460 26 C 3.746093 7.844244 9.621053 4.833156 6.830092 27 C 2.830748 6.577632 8.655523 4.833741 5.641680 28 C 4.880647 8.714318 10.557656 3.511186 7.934383 29 C 4.216400 7.588782 9.682041 3.511445 6.933112 30 C 5.073936 8.604483 10.590399 2.591977 7.984441 31 C 6.468497 9.740371 11.731589 1.163402 9.303324 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968566 2.734477 4.159905 9.480746 2.160943 34 H 4.072886 3.303540 3.919839 11.137339 2.194398 35 H 2.799420 5.293260 7.178470 9.319603 2.833946 36 H 4.064478 5.510466 6.986894 11.066657 2.768327 37 H 3.257135 6.387247 7.988575 10.134772 3.502390 38 H 3.792952 1.917717 4.052221 9.744505 1.934181 39 H 5.279602 3.545941 4.959968 11.538158 2.710545 40 H 7.586469 6.078226 5.814308 15.074081 4.730549 41 H 7.581753 5.306502 5.862126 14.000330 4.714281 42 H 6.411575 3.228129 2.153178 12.902127 4.016854 43 H 3.359286 7.332852 8.684279 7.746506 5.836389 44 H 7.099376 2.103221 2.150446 11.912090 4.961052 45 H 4.111187 8.215432 9.827786 5.633539 7.108095 46 H 2.449408 5.889243 8.049023 5.652403 4.881320 47 H 5.847216 9.637148 11.398193 3.494347 8.904596 48 H 4.844645 7.766315 9.923203 3.495020 7.271964 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456915 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834985 5.829539 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534014 3.634285 6.129011 5.439130 22 C 3.914234 4.585990 6.197327 4.757816 2.438784 23 C 5.074084 5.089171 2.798010 5.178728 6.532364 24 C 4.942830 5.583231 7.054541 5.333739 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689063 8.337979 6.625901 4.732209 27 C 5.223853 5.876673 7.086723 5.359228 4.123781 28 C 7.366350 7.826501 9.445894 7.698005 5.979923 29 C 6.586738 7.141894 8.356916 6.633941 5.509479 30 C 7.548961 8.030066 9.459909 7.706657 6.310243 31 C 8.923373 9.354450 10.760421 9.011862 7.720624 32 H 1.094149 2.815036 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468607 41 H 5.633685 5.711339 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408207 5.626154 43 H 4.947982 5.465541 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835630 8.595060 6.947612 4.863984 46 H 4.570929 5.313111 6.256361 4.578546 3.716679 47 H 8.305855 8.711097 10.422609 8.681151 6.876338 48 H 7.049107 7.596045 8.616068 6.950640 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309090 6.827703 4.543819 4.997724 22 C 6.662661 7.301189 1.373789 8.015531 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925226 7.809787 1.470284 9.276032 9.177973 25 C 4.912270 4.342228 7.250699 5.585237 5.076677 26 C 9.127127 9.158298 2.511244 10.494079 10.524974 27 C 8.141454 7.607259 2.482764 9.440203 8.975484 28 C 10.326671 10.156568 3.780618 11.685544 11.535627 29 C 9.462923 8.776616 3.762793 10.744871 10.134664 30 C 10.483261 9.991355 4.273867 11.805506 11.364388 31 C 11.829941 11.210477 5.702423 13.137661 12.573664 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631947 5.471890 5.749149 34 H 2.893266 4.122093 4.798449 4.169408 5.116613 35 H 4.551059 3.846272 4.098306 5.569248 4.994396 36 H 3.348157 3.009696 5.347767 4.130155 3.848998 37 H 4.528224 4.636796 4.296984 5.490216 5.579937 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102598 4.405540 5.371460 43 H 7.581446 8.341009 2.220576 8.923361 9.593656 44 H 5.798577 4.892432 7.953259 6.368212 5.533492 45 H 9.240313 9.540963 2.745890 10.611592 10.883446 46 H 7.391832 6.661259 2.670875 8.643328 8.014910 47 H 11.250925 11.180273 4.655776 12.619516 12.558967 48 H 9.811104 8.868369 4.630102 11.037174 10.191611 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823436 2.538617 9.812045 0.000000 25 C 2.090996 7.662941 5.632887 7.946852 0.000000 26 C 8.830221 3.025626 11.106177 1.403779 9.024770 27 C 8.032922 3.778119 9.783959 1.403216 7.807874 28 C 9.876295 4.409609 12.213748 2.425955 9.857721 29 C 9.167498 4.960032 11.019395 2.426837 8.752025 30 C 10.034496 5.219198 12.180159 2.803776 9.737880 31 C 11.263358 6.624126 13.451903 4.232350 10.817693 32 H 4.950267 4.211287 4.844337 5.688427 6.038175 33 H 3.198225 3.824888 6.132038 4.663802 3.871283 34 H 2.646806 4.614907 5.108097 6.065316 4.137731 35 H 6.410598 4.871283 5.727699 4.901449 6.527718 36 H 6.153623 5.781510 4.316247 6.398544 6.582297 37 H 7.009709 4.634067 5.932964 5.355648 7.593195 38 H 3.677149 5.671163 5.124531 5.635078 3.138958 39 H 4.687795 7.285971 3.372928 7.434841 4.276837 40 H 5.058137 8.515191 2.162733 9.989967 6.336340 41 H 5.779368 9.439989 2.145523 9.850649 5.539567 42 H 1.081145 6.945164 5.175751 8.213075 3.150613 43 H 7.614996 1.080595 9.826187 2.948846 8.471486 44 H 3.136743 8.480600 6.223374 8.508411 1.081491 45 H 8.948771 2.727886 11.342870 2.165832 9.369373 46 H 7.466822 4.044493 8.888315 2.147339 7.141317 47 H 10.706349 5.068261 13.198805 3.408811 10.746566 48 H 9.522179 5.902194 11.179479 3.409985 8.886900 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141258 8.078493 7.520828 8.394509 33 H 5.708984 5.019976 6.821917 6.254638 7.062842 34 H 7.066302 6.557794 8.293667 7.863641 8.651914 35 H 6.255006 4.669747 7.192708 5.859558 7.028230 36 H 7.706571 6.350918 8.763834 7.593375 8.719437 37 H 6.541228 5.516418 7.632898 6.771272 7.738035 38 H 6.935104 5.328803 7.797738 6.404102 7.570812 39 H 8.812841 7.053881 9.703373 8.130906 9.404706 40 H 11.149479 10.261842 12.389681 11.593956 12.599089 41 H 11.223915 9.516655 12.161600 10.598273 11.881846 42 H 9.152571 8.580258 10.278442 9.770545 10.565521 43 H 2.917209 4.325201 4.254245 5.325424 5.300692 44 H 9.583761 8.221646 10.304589 9.045310 10.061274 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382617 3.251911 0.000000 34 H 10.015082 2.606379 1.778881 0.000000 35 H 8.269177 3.059450 4.266262 4.749375 0.000000 36 H 9.998150 2.496839 4.716691 4.527045 1.776031 37 H 9.045678 2.473871 4.854810 4.877635 1.774132 38 H 8.740671 4.034336 2.600975 3.460924 3.492644 39 H 10.555183 4.319274 4.530193 4.581160 3.546191 40 H 13.957925 4.494148 6.149626 4.650796 6.438279 41 H 13.028275 5.806235 6.602097 6.116077 5.556459 42 H 11.840207 4.914936 3.580346 2.546722 6.846333 43 H 6.635009 5.143131 4.667244 5.397761 5.926852 44 H 11.044532 6.969115 4.766331 5.189953 7.122256 45 H 4.580836 6.844879 5.868221 7.052278 6.736091 46 H 4.596569 5.573800 4.582507 6.085508 3.783555 47 H 2.676179 8.956409 7.685769 9.113583 8.221475 48 H 2.676178 8.048916 6.775474 8.409934 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412164 0.000000 40 H 4.931366 6.132856 6.056486 4.951066 0.000000 41 H 4.521576 6.288670 4.768564 2.498569 4.300573 42 H 6.420184 7.187038 4.508453 5.357785 4.701600 43 H 6.815407 5.592378 6.667622 8.347279 9.354833 44 H 7.266329 8.338927 3.662991 4.661165 7.154566 45 H 8.031609 6.781857 7.433605 9.307529 11.178265 46 H 5.501227 4.870075 4.465421 6.052609 9.516722 47 H 9.757926 8.562282 8.810746 10.753813 13.285713 48 H 7.826620 7.162382 6.520330 8.117488 11.943704 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485516 7.610395 0.000000 44 H 5.807184 4.167815 9.291414 0.000000 45 H 11.654919 9.148958 2.249725 10.010104 0.000000 46 H 8.508156 8.074692 4.798812 7.531869 4.298448 47 H 13.207324 11.061431 4.700634 11.198985 2.451514 48 H 10.550424 10.211879 6.348173 9.065379 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109788287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3447 3187. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000452 -0.000003160 -0.000002115 2 9 0.000000323 -0.000002326 -0.000000737 3 9 -0.000000152 0.000001427 -0.000000201 4 8 -0.000000197 0.000001449 0.000000604 5 7 -0.000000267 -0.000000912 0.000003175 6 7 0.000000058 -0.000000189 -0.000001382 7 7 -0.000000035 0.000000356 0.000003462 8 7 -0.000000016 -0.000001403 0.000005562 9 7 -0.000000279 0.000002465 -0.000000022 10 6 -0.000000002 0.000000046 0.000000050 11 6 0.000000107 -0.000000393 -0.000001700 12 6 0.000000177 -0.000001476 0.000001300 13 6 -0.000000030 0.000000434 0.000000007 14 6 -0.000000020 0.000001100 -0.000002862 15 6 0.000000210 -0.000001079 -0.000001629 16 6 0.000000074 -0.000000783 -0.000000420 17 6 -0.000000261 0.000001978 0.000000317 18 6 0.000000176 -0.000001188 -0.000001509 19 6 0.000000074 -0.000000475 -0.000000495 20 6 -0.000000291 0.000002346 0.000000280 21 6 -0.000000019 -0.000001718 0.000003861 22 6 0.000000384 -0.000002848 -0.000001796 23 6 -0.000000133 0.000001091 -0.000000140 24 6 0.000000136 -0.000000430 -0.000001190 25 6 -0.000000213 0.000000304 0.000005059 26 6 0.000000210 -0.000001300 -0.000001230 27 6 -0.000000054 0.000001182 -0.000000814 28 6 0.000000110 -0.000000526 -0.000001067 29 6 -0.000000118 0.000001918 -0.000000388 30 6 -0.000000084 0.000001085 -0.000000673 31 6 -0.000000372 0.000001745 -0.000000190 32 1 0.000000239 -0.000001348 -0.000002122 33 1 0.000000152 -0.000001483 0.000001432 34 1 0.000000260 -0.000002501 0.000000887 35 1 -0.000000164 0.000002065 -0.000002431 36 1 -0.000000070 0.000001579 -0.000002903 37 1 0.000000065 0.000000731 -0.000004099 38 1 -0.000000268 0.000001564 0.000001817 39 1 -0.000000378 0.000002938 0.000000650 40 1 0.000000211 -0.000001449 -0.000000822 41 1 -0.000000451 0.000003567 0.000000537 42 1 0.000000313 -0.000002985 0.000003305 43 1 0.000000554 -0.000003814 -0.000002002 44 1 -0.000000370 0.000001212 0.000006041 45 1 0.000000366 -0.000002611 -0.000001603 46 1 -0.000000209 0.000001890 -0.000000649 47 1 0.000000197 -0.000001296 -0.000001065 48 1 -0.000000395 0.000003223 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000078 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 51 Trust test= 0.00D+00 RLast= 7.68D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00204 0.00287 0.00330 0.00456 Eigenvalues --- 0.00538 0.00985 0.01230 0.01371 0.01492 Eigenvalues --- 0.01795 0.01813 0.01912 0.02050 0.02062 Eigenvalues --- 0.02127 0.02133 0.02148 0.02165 0.02174 Eigenvalues --- 0.02177 0.02189 0.02202 0.02208 0.02229 Eigenvalues --- 0.02236 0.02260 0.02268 0.02280 0.02459 Eigenvalues --- 0.02505 0.02666 0.02956 0.03365 0.03839 Eigenvalues --- 0.04746 0.04899 0.05186 0.05583 0.05603 Eigenvalues --- 0.05676 0.05861 0.05929 0.06095 0.06555 Eigenvalues --- 0.07201 0.08034 0.08790 0.09348 0.12245 Eigenvalues --- 0.13151 0.15035 0.15257 0.15922 0.15998 Eigenvalues --- 0.16002 0.16004 0.16009 0.16018 0.16022 Eigenvalues --- 0.16045 0.16097 0.16257 0.16434 0.17366 Eigenvalues --- 0.17875 0.18539 0.19656 0.21046 0.21867 Eigenvalues --- 0.22446 0.22709 0.23343 0.23743 0.24081 Eigenvalues --- 0.24178 0.24473 0.24685 0.24954 0.25014 Eigenvalues --- 0.25131 0.25688 0.25876 0.26194 0.26573 Eigenvalues --- 0.27911 0.28605 0.29258 0.29859 0.31747 Eigenvalues --- 0.32036 0.32781 0.34036 0.34438 0.34445 Eigenvalues --- 0.34519 0.34536 0.34781 0.35064 0.35237 Eigenvalues --- 0.35400 0.35415 0.35467 0.35503 0.35523 Eigenvalues --- 0.35529 0.35609 0.35905 0.35977 0.36414 Eigenvalues --- 0.37871 0.41178 0.41725 0.41950 0.42475 Eigenvalues --- 0.42716 0.43487 0.44119 0.45173 0.45866 Eigenvalues --- 0.46568 0.47034 0.47323 0.47502 0.47613 Eigenvalues --- 0.47781 0.48618 0.49653 0.51323 0.51899 Eigenvalues --- 0.52788 0.53889 0.55590 0.56738 0.61310 Eigenvalues --- 0.63129 0.65727 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.40412288D-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: 0.18127 0.81873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 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0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -3.11772 -0.00000 -0.00000 -0.00000 -0.00000 -3.11772 D90 0.02423 -0.00000 -0.00000 -0.00000 -0.00000 0.02422 D91 0.02300 -0.00000 -0.00000 -0.00000 -0.00000 0.02299 D92 -3.11824 -0.00000 -0.00000 -0.00000 -0.00000 -3.11825 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D102 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13961 0.00000 0.00000 -0.00000 0.00000 3.13961 D112 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.541530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714662 2.562748 2 9 0 -3.569173 -1.142525 1.732018 3 9 0 -7.010380 -1.112129 -1.438040 4 8 0 -0.873538 0.290074 -1.258576 5 7 0 -2.130561 2.040718 0.730565 6 7 0 1.550237 -1.017781 0.229933 7 7 0 -1.823212 2.743069 -0.382372 8 7 0 -3.484591 3.761599 0.750870 9 7 0 8.660768 0.930091 -1.670608 10 6 0 -1.561272 -0.209890 -0.138843 11 6 0 -0.886740 -1.562345 0.256214 12 6 0 -1.438031 0.801596 1.025509 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805333 -2.513824 -0.940659 15 6 0 0.478391 -1.383427 0.866261 16 6 0 -3.968976 -0.907375 0.461940 17 6 0 -3.519364 -0.242640 -1.770085 18 6 0 2.652132 -0.968640 1.055293 19 6 0 -5.304182 -1.134734 0.170909 20 6 0 -4.851019 -0.456738 -2.113540 21 6 0 -3.121980 2.659722 1.390082 22 6 0 2.404189 -1.316167 2.361067 23 6 0 -5.722443 -0.899760 -1.130614 24 6 0 3.948818 -0.565555 0.491500 25 6 0 -2.665511 3.762677 -0.326714 26 6 0 5.113872 -0.523006 1.273443 27 6 0 4.033646 -0.211716 -0.863718 28 6 0 6.325790 -0.139629 0.723552 29 6 0 5.240619 0.173293 -1.425500 30 6 0 6.396688 0.211782 -0.633152 31 6 0 7.644527 0.607666 -1.204989 32 1 0 -1.527088 -2.012028 1.021002 33 1 0 -0.380023 1.026583 1.182315 34 1 0 -1.859193 0.401362 1.947541 35 1 0 -0.152171 -2.100678 -1.710660 36 1 0 -1.796856 -2.678069 -1.370194 37 1 0 -0.403980 -3.479840 -0.623441 38 1 0 -1.072152 1.245350 -1.315318 39 1 0 -2.815612 0.095443 -2.522214 40 1 0 -5.989092 -1.482418 0.935015 41 1 0 -5.210906 -0.286344 -3.121924 42 1 0 -3.535383 2.283088 2.315350 43 1 0 3.087300 -1.361160 3.197141 44 1 0 -2.679800 4.528961 -1.089752 45 1 0 5.081088 -0.792548 2.323785 46 1 0 3.135106 -0.243027 -1.469345 47 1 0 7.219505 -0.110944 1.337626 48 1 0 5.294211 0.444981 -2.474428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611089 4.273458 6.297556 0.000000 5 N 5.076012 3.633944 6.201284 2.932839 0.000000 6 N 2.562360 5.336683 8.722110 3.130627 4.811790 7 N 5.930776 4.755719 6.548564 2.772507 1.351440 8 N 7.156576 5.002024 6.401230 4.786121 2.189804 9 N 9.352697 12.862545 15.805367 9.564643 11.110892 10 C 3.861570 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672682 2.969938 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139043 2.420108 2.919233 14 C 3.916142 4.081970 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839968 3.023781 4.306950 16 C 5.229508 1.352123 3.591934 3.738422 3.484707 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260418 9.980052 4.400988 5.660021 19 C 6.536680 2.333962 2.345280 4.868687 4.524222 20 C 7.405266 4.111173 2.355563 4.136308 4.661235 21 C 5.959365 3.843694 6.111038 4.205486 1.342028 22 C 1.711998 6.008903 10.154258 5.140556 5.872918 23 C 7.497772 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641464 11.141180 5.200960 6.618811 25 C 7.072907 5.395924 6.623946 4.017275 2.090252 26 C 4.702431 8.717188 12.437712 6.551435 7.703844 27 C 4.977164 8.087467 11.095544 4.948551 6.753714 28 C 6.077529 9.996655 13.545171 7.479559 8.732917 29 C 6.294673 9.450594 12.318256 6.117550 7.903809 30 C 6.767082 10.331823 13.496298 7.297497 8.827157 31 C 8.191656 11.723322 14.757314 8.524153 10.067391 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271131 3.895881 7.443251 2.596912 2.072905 34 H 3.416375 2.313887 6.347247 3.356052 2.059650 35 H 4.384928 4.944289 6.934449 2.537803 5.198535 36 H 4.784367 3.888795 5.444043 3.110442 5.176051 37 H 3.821351 4.585812 7.064995 3.851770 5.940621 38 H 5.208328 4.606878 6.390252 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851488 40 H 6.938205 2.570359 2.609892 5.841443 5.229010 41 H 8.360955 5.195102 2.599133 4.755742 5.453936 42 H 5.866886 3.475090 6.139303 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186132 6.699467 44 H 8.006074 6.396806 7.120191 4.610775 3.131544 45 H 4.433166 8.677540 12.667165 7.032991 7.910350 46 H 4.909703 7.483661 10.182691 4.049425 6.146735 47 H 6.775563 10.845058 14.532595 8.508726 9.613631 48 H 7.118543 9.938509 12.445949 6.288356 8.242913 6 7 8 9 10 6 N 0.000000 7 N 5.089112 0.000000 8 N 6.961562 2.254290 0.000000 9 N 7.613535 10.717289 12.703966 0.000000 10 C 3.235764 2.974539 4.501497 10.398844 0.000000 11 C 2.497218 4.452118 5.944568 10.053845 1.562113 12 C 3.587872 2.428952 3.609079 10.453292 1.547258 13 C 4.676127 3.424841 4.416671 11.841378 1.535096 14 C 3.026077 5.383557 7.029981 10.099527 2.553912 15 C 1.299024 4.887170 6.495371 8.873521 2.558837 16 C 5.525190 4.317743 4.702918 12.939648 2.577686 17 C 5.504705 3.703665 4.731845 12.236863 2.548755 18 C 1.377609 5.989354 7.754173 6.865816 4.444596 19 C 6.855670 5.240289 5.255602 14.236380 3.867901 20 C 6.839789 4.733214 5.278858 13.589992 3.844841 21 C 6.058019 2.198941 1.324467 12.296041 3.606674 22 C 2.315168 6.471072 7.940665 7.774629 4.816459 23 C 7.399789 5.388327 5.502384 14.509194 4.332998 24 C 2.454815 6.710214 8.605063 5.395752 5.557420 25 C 6.398059 1.323694 1.353544 11.752199 4.127460 26 C 3.746093 7.844240 9.621044 4.833157 6.830091 27 C 2.830748 6.577631 8.655519 4.833741 5.641680 28 C 4.880647 8.714313 10.557646 3.511186 7.934381 29 C 4.216401 7.588779 9.682035 3.511445 6.933111 30 C 5.073936 8.604479 10.590391 2.591977 7.984439 31 C 6.468497 9.740366 11.731579 1.163402 9.303322 32 H 3.329301 4.966698 6.102422 10.940441 2.143387 33 H 2.968561 2.734477 4.159905 9.480737 2.160943 34 H 4.072881 3.303540 3.919839 11.137331 2.194398 35 H 2.799421 5.293260 7.178471 9.319606 2.833946 36 H 4.064479 5.510465 6.986894 11.066660 2.768327 37 H 3.257138 6.387247 7.988576 10.134777 3.502390 38 H 3.792952 1.917717 4.052222 9.744504 1.934181 39 H 5.279604 3.545941 4.959971 11.538161 2.710545 40 H 7.586469 6.078223 5.814306 15.074080 4.730549 41 H 7.581754 5.306501 5.862128 14.000335 4.714281 42 H 6.411570 3.228129 2.153178 12.902115 4.016855 43 H 3.359286 7.332854 8.684277 7.746506 5.836389 44 H 7.099375 2.103221 2.150446 11.912084 4.961053 45 H 4.111187 8.215427 9.827776 5.633539 7.108092 46 H 2.449408 5.889244 8.049023 5.652403 4.881321 47 H 5.847216 9.637142 11.398181 3.494347 8.904594 48 H 4.844645 7.766313 9.923199 3.495020 7.271964 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749064 4.804739 2.442773 4.687732 6.175806 21 C 4.909970 2.534014 3.634286 6.129012 5.439128 22 C 3.914234 4.585988 6.197326 4.757816 2.438784 23 C 5.074084 5.089171 2.798010 5.178731 6.532364 24 C 4.942830 5.583226 7.054541 5.333740 3.585140 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689057 8.337977 6.625903 4.732209 27 C 5.223853 5.876669 7.086723 5.359230 4.123781 28 C 7.366350 7.826494 9.445893 7.698007 5.979923 29 C 6.586739 7.141889 8.356917 6.633943 5.509479 30 C 7.548961 8.030060 9.459908 7.706659 6.310243 31 C 8.923373 9.354443 10.760421 9.011865 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718959 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633685 5.711340 3.427793 5.397098 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465540 7.199421 5.796776 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835623 8.595058 6.947614 4.863984 46 H 4.570930 5.313108 6.256363 4.578547 3.716679 47 H 8.305855 8.711090 10.422607 8.681154 6.876338 48 H 7.049108 7.596040 8.616070 6.950642 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309092 6.827698 4.543819 4.997726 22 C 6.662659 7.301189 1.373789 8.015528 8.567308 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809788 1.470284 9.276031 9.177974 25 C 4.912269 4.342228 7.250698 5.585235 5.076677 26 C 9.127125 9.158299 2.511243 10.494076 10.524975 27 C 8.141454 7.607261 2.482764 9.440204 8.975487 28 C 10.326669 10.156569 3.780618 11.685542 11.535628 29 C 9.462923 8.776619 3.762793 10.744872 10.134668 30 C 10.483259 9.991357 4.273867 11.805506 11.364391 31 C 11.829940 11.210479 5.702423 13.137661 12.573667 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798444 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569251 4.994399 36 H 3.348161 3.009695 5.347768 4.130159 3.848999 37 H 4.528225 4.636796 4.296986 5.490218 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102592 4.405541 5.371463 43 H 7.581443 8.341010 2.220576 8.923358 9.593656 44 H 5.798575 4.892432 7.953259 6.368209 5.533492 45 H 9.240310 9.540962 2.745890 10.611588 10.883445 46 H 7.391833 6.661262 2.670875 8.643330 8.014914 47 H 11.250922 11.180274 4.655776 12.619513 12.558968 48 H 9.811104 8.868373 4.630102 11.037175 10.191616 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078014 8.854793 0.000000 24 C 7.823430 2.538617 9.812045 0.000000 25 C 2.090996 7.662942 5.632886 7.946849 0.000000 26 C 8.830211 3.025626 11.106176 1.403779 9.024765 27 C 8.032917 3.778119 9.783962 1.403216 7.807872 28 C 9.876284 4.409609 12.213748 2.425955 9.857715 29 C 9.167491 4.960032 11.019397 2.426837 8.752022 30 C 10.034487 5.219198 12.180161 2.803776 9.737874 31 C 11.263349 6.624126 13.451905 4.232351 10.817687 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198225 3.824887 6.132038 4.663795 3.871284 34 H 2.646806 4.614903 5.108097 6.065309 4.137731 35 H 6.410599 4.871283 5.727703 4.901451 6.527718 36 H 6.153625 5.781511 4.316250 6.398546 6.582296 37 H 7.009709 4.634068 5.932965 5.355652 7.593196 38 H 3.677150 5.671166 5.124531 5.635079 3.138959 39 H 4.687798 7.285973 3.372928 7.434844 4.276839 40 H 5.058136 8.515188 2.162733 9.989965 6.336337 41 H 5.779370 9.439990 2.145523 9.850652 5.539567 42 H 1.081145 6.945159 5.175754 8.213066 3.150613 43 H 7.614993 1.080595 9.826186 2.948846 8.471487 44 H 3.136743 8.480602 6.223372 8.508409 1.081491 45 H 8.948760 2.727885 11.342868 2.165832 9.369366 46 H 7.466820 4.044493 8.888318 2.147339 7.141318 47 H 10.706337 5.068261 13.198805 3.408811 10.746557 48 H 9.522174 5.902194 11.179482 3.409985 8.886898 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810526 6.141259 8.078493 7.520828 8.394509 33 H 5.708976 5.019970 6.821908 6.254631 7.062834 34 H 7.066293 6.557789 8.293658 7.863634 8.651906 35 H 6.255008 4.669749 7.192710 5.859560 7.028232 36 H 7.706573 6.350919 8.763836 7.593377 8.719440 37 H 6.541233 5.516421 7.632903 6.771276 7.738039 38 H 6.935104 5.328805 7.797737 6.404102 7.570811 39 H 8.812843 7.053885 9.703375 8.130910 9.404709 40 H 11.149476 10.261842 12.389678 11.593956 12.599087 41 H 11.223917 9.516660 12.161602 10.598278 11.881850 42 H 9.152559 8.580252 10.278429 9.770537 10.565510 43 H 2.917209 4.325201 4.254244 5.325424 5.300692 44 H 9.583756 8.221646 10.304584 9.045308 10.061270 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382608 3.251912 0.000000 34 H 10.015074 2.606380 1.778881 0.000000 35 H 8.269180 3.059450 4.266260 4.749375 0.000000 36 H 9.998153 2.496839 4.716690 4.527046 1.776031 37 H 9.045683 2.473871 4.854809 4.877635 1.774132 38 H 8.740670 4.034336 2.600975 3.460924 3.492644 39 H 10.555187 4.319272 4.530193 4.581161 3.546193 40 H 13.957924 4.494147 6.149626 4.650796 6.438283 41 H 13.028279 5.806233 6.602097 6.116077 5.556462 42 H 11.840195 4.914937 3.580346 2.546721 6.846334 43 H 6.635009 5.143130 4.667244 5.397757 5.926852 44 H 11.044527 6.969115 4.766332 5.189953 7.122257 45 H 4.580836 6.844879 5.868213 7.052268 6.736093 46 H 4.596569 5.573800 4.582503 6.085505 3.783555 47 H 2.676179 8.956409 7.685760 9.113573 8.221478 48 H 2.676178 8.048916 6.775468 8.409929 6.060264 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171339 4.712108 2.412164 0.000000 40 H 4.931370 6.132859 6.056485 4.951066 0.000000 41 H 4.521576 6.288670 4.768563 2.498569 4.300572 42 H 6.420187 7.187038 4.508454 5.357788 4.701601 43 H 6.815407 5.592378 6.667626 8.347280 9.354829 44 H 7.266328 8.338927 3.662992 4.661166 7.154563 45 H 8.031612 6.781862 7.433604 9.307530 11.178260 46 H 5.501228 4.870077 4.465424 6.052614 9.516723 47 H 9.757929 8.562288 8.810745 10.753815 13.285709 48 H 7.826622 7.162385 6.520331 8.117493 11.943705 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485516 7.610390 0.000000 44 H 5.807184 4.167815 9.291417 0.000000 45 H 11.654919 9.148945 2.249725 10.010099 0.000000 46 H 8.508161 8.074688 4.798812 7.531871 4.298448 47 H 13.207326 11.061417 4.700633 11.198978 2.451514 48 H 10.550430 10.211873 6.348173 9.065378 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110855828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2247 2056. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.93D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003139 -0.000002094 2 9 0.000000307 -0.000002323 -0.000000751 3 9 -0.000000158 0.000001413 -0.000000215 4 8 -0.000000202 0.000001479 0.000000614 5 7 -0.000000021 -0.000001040 0.000002988 6 7 0.000000069 -0.000000230 -0.000001375 7 7 -0.000000168 0.000000367 0.000003744 8 7 -0.000000085 -0.000001152 0.000005306 9 7 -0.000000286 0.000002433 -0.000000028 10 6 -0.000000017 0.000000081 0.000000080 11 6 0.000000117 -0.000000398 -0.000001679 12 6 0.000000131 -0.000001374 0.000001323 13 6 -0.000000042 0.000000409 0.000000026 14 6 -0.000000021 0.000001104 -0.000002847 15 6 0.000000176 -0.000001055 -0.000001670 16 6 0.000000110 -0.000000776 -0.000000441 17 6 -0.000000259 0.000001987 0.000000334 18 6 0.000000212 -0.000001200 -0.000001469 19 6 0.000000071 -0.000000485 -0.000000498 20 6 -0.000000279 0.000002347 0.000000272 21 6 0.000000078 -0.000001839 0.000003810 22 6 0.000000398 -0.000002810 -0.000001849 23 6 -0.000000139 0.000001087 -0.000000130 24 6 0.000000105 -0.000000442 -0.000001173 25 6 -0.000000217 0.000000266 0.000005108 26 6 0.000000208 -0.000001359 -0.000001284 27 6 -0.000000116 0.000001232 -0.000000718 28 6 0.000000129 -0.000000615 -0.000001021 29 6 -0.000000198 0.000001989 -0.000000445 30 6 -0.000000114 0.000001051 -0.000000572 31 6 -0.000000240 0.000001809 -0.000000254 32 1 0.000000240 -0.000001346 -0.000002128 33 1 0.000000126 -0.000001494 0.000001433 34 1 0.000000269 -0.000002501 0.000000882 35 1 -0.000000157 0.000002067 -0.000002446 36 1 -0.000000076 0.000001575 -0.000002909 37 1 0.000000071 0.000000722 -0.000004101 38 1 -0.000000250 0.000001542 0.000001796 39 1 -0.000000382 0.000002943 0.000000652 40 1 0.000000207 -0.000001455 -0.000000821 41 1 -0.000000450 0.000003566 0.000000536 42 1 0.000000244 -0.000003040 0.000003427 43 1 0.000000540 -0.000003808 -0.000002014 44 1 -0.000000377 0.000001198 0.000006071 45 1 0.000000374 -0.000002648 -0.000001614 46 1 -0.000000213 0.000001932 -0.000000651 47 1 0.000000201 -0.000001333 -0.000001096 48 1 -0.000000388 0.000003265 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 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 0.000000012 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 52 DE= -1.77D-11 DEPred=-5.54D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00219 0.00322 0.00365 0.00477 Eigenvalues --- 0.00548 0.00982 0.01244 0.01351 0.01497 Eigenvalues --- 0.01797 0.01819 0.01899 0.02058 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02164 0.02173 Eigenvalues --- 0.02177 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02462 Eigenvalues --- 0.02506 0.02649 0.02954 0.03457 0.03808 Eigenvalues --- 0.04736 0.04899 0.05197 0.05586 0.05604 Eigenvalues --- 0.05670 0.05821 0.05924 0.06116 0.06577 Eigenvalues --- 0.07186 0.07920 0.08847 0.09345 0.12352 Eigenvalues --- 0.14165 0.14934 0.15413 0.15930 0.15998 Eigenvalues --- 0.16002 0.16004 0.16009 0.16017 0.16023 Eigenvalues --- 0.16059 0.16097 0.16302 0.16449 0.17351 Eigenvalues --- 0.17948 0.18487 0.19512 0.21203 0.22001 Eigenvalues --- 0.22495 0.22752 0.23174 0.23677 0.23963 Eigenvalues --- 0.24087 0.24472 0.24690 0.24955 0.25016 Eigenvalues --- 0.25139 0.25647 0.25873 0.26348 0.26518 Eigenvalues --- 0.27941 0.28635 0.29285 0.30872 0.31419 Eigenvalues --- 0.32129 0.32949 0.33513 0.34439 0.34443 Eigenvalues --- 0.34521 0.34540 0.34777 0.34877 0.35244 Eigenvalues --- 0.35400 0.35420 0.35435 0.35486 0.35522 Eigenvalues --- 0.35554 0.35621 0.35864 0.36027 0.36144 Eigenvalues --- 0.38014 0.40970 0.41844 0.41891 0.42408 Eigenvalues --- 0.42759 0.43394 0.44202 0.45564 0.45854 Eigenvalues --- 0.46557 0.46891 0.47255 0.47530 0.47625 Eigenvalues --- 0.47739 0.48627 0.49725 0.51453 0.51816 Eigenvalues --- 0.52789 0.54115 0.55333 0.56748 0.61016 Eigenvalues --- 0.63236 0.64771 1.25658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.97027142D-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: 0.88847 0.11153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 -0.00000 -0.00000 1.89055 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.218188D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714658 2.562749 2 9 0 -3.569175 -1.142527 1.732017 3 9 0 -7.010379 -1.112131 -1.438044 4 8 0 -0.873538 0.290076 -1.258574 5 7 0 -2.130564 2.040719 0.730567 6 7 0 1.550237 -1.017780 0.229933 7 7 0 -1.823214 2.743070 -0.382370 8 7 0 -3.484595 3.761599 0.750871 9 7 0 8.660770 0.930085 -1.670611 10 6 0 -1.561272 -0.209889 -0.138842 11 6 0 -0.886740 -1.562343 0.256215 12 6 0 -1.438033 0.801597 1.025511 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805332 -2.513823 -0.940658 15 6 0 0.478391 -1.383425 0.866262 16 6 0 -3.968976 -0.907376 0.461939 17 6 0 -3.519363 -0.242639 -1.770086 18 6 0 2.652132 -0.968638 1.055293 19 6 0 -5.304182 -1.134736 0.170906 20 6 0 -4.851018 -0.456738 -2.113541 21 6 0 -3.121984 2.659721 1.390083 22 6 0 2.404189 -1.316164 2.361068 23 6 0 -5.722441 -0.899762 -1.130616 24 6 0 3.948819 -0.565555 0.491500 25 6 0 -2.665513 3.762677 -0.326712 26 6 0 5.113873 -0.523007 1.273443 27 6 0 4.033647 -0.211716 -0.863718 28 6 0 6.325791 -0.139631 0.723551 29 6 0 5.240619 0.173291 -1.425501 30 6 0 6.396689 0.211779 -0.633153 31 6 0 7.644529 0.607661 -1.204991 32 1 0 -1.527087 -2.012027 1.021003 33 1 0 -0.380025 1.026584 1.182318 34 1 0 -1.859195 0.401362 1.947542 35 1 0 -0.152171 -2.100676 -1.710659 36 1 0 -1.796855 -2.678069 -1.370193 37 1 0 -0.403979 -3.479839 -0.623440 38 1 0 -1.072152 1.245352 -1.315316 39 1 0 -2.815611 0.095445 -2.522214 40 1 0 -5.989092 -1.482421 0.935012 41 1 0 -5.210904 -0.286344 -3.121926 42 1 0 -3.535387 2.283087 2.315350 43 1 0 3.087301 -1.361157 3.197142 44 1 0 -2.679802 4.528962 -1.089749 45 1 0 5.081090 -0.792548 2.323784 46 1 0 3.135106 -0.243027 -1.469345 47 1 0 7.219506 -0.110946 1.337624 48 1 0 5.294212 0.444978 -2.474430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611088 4.273458 6.297556 0.000000 5 N 5.076011 3.633945 6.201284 2.932839 0.000000 6 N 2.562360 5.336684 8.722109 3.130627 4.811792 7 N 5.930774 4.755720 6.548565 2.772507 1.351440 8 N 7.156576 5.002024 6.401230 4.786121 2.189804 9 N 9.352697 12.862547 15.805367 9.564643 11.110897 10 C 3.861570 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672681 2.969938 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139043 2.420109 2.919233 14 C 3.916142 4.081969 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229509 1.352123 3.591934 3.738422 3.484707 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260419 9.980052 4.400988 5.660022 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661235 21 C 5.959364 3.843694 6.111038 4.205486 1.342028 22 C 1.711998 6.008904 10.154259 5.140555 5.872919 23 C 7.497773 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641466 11.141180 5.200960 6.618814 25 C 7.072906 5.395924 6.623947 4.017276 2.090252 26 C 4.702431 8.717190 12.437713 6.551435 7.703847 27 C 4.977164 8.087468 11.095544 4.948552 6.753717 28 C 6.077529 9.996657 13.545171 7.479559 8.732921 29 C 6.294673 9.450596 12.318256 6.117550 7.903813 30 C 6.767082 10.331825 13.496297 7.297498 8.827162 31 C 8.191656 11.723324 14.757314 8.524153 10.067396 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271130 3.895881 7.443251 2.596912 2.072905 34 H 3.416375 2.313887 6.347247 3.356052 2.059650 35 H 4.384929 4.944288 6.934447 2.537803 5.198535 36 H 4.784368 3.888793 5.444042 3.110443 5.176051 37 H 3.821352 4.585812 7.064994 3.851771 5.940621 38 H 5.208326 4.606878 6.390252 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851488 40 H 6.938206 2.570359 2.609892 5.841444 5.229010 41 H 8.360955 5.195102 2.599133 4.755742 5.453936 42 H 5.866886 3.475089 6.139302 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186131 6.699467 44 H 8.006073 6.396806 7.120192 4.610775 3.131544 45 H 4.433166 8.677542 12.667166 7.032990 7.910353 46 H 4.909703 7.483662 10.182690 4.049426 6.146738 47 H 6.775563 10.845061 14.532595 8.508726 9.613636 48 H 7.118543 9.938510 12.445948 6.288357 8.242917 6 7 8 9 10 6 N 0.000000 7 N 5.089113 0.000000 8 N 6.961563 2.254290 0.000000 9 N 7.613535 10.717294 12.703973 0.000000 10 C 3.235764 2.974540 4.501497 10.398846 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587873 2.428952 3.609079 10.453296 1.547258 13 C 4.676127 3.424841 4.416670 11.841379 1.535096 14 C 3.026076 5.383557 7.029981 10.099526 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525191 4.317744 4.702917 12.939649 2.577686 17 C 5.504704 3.703665 4.731844 12.236863 2.548755 18 C 1.377609 5.989355 7.754175 6.865816 4.444596 19 C 6.855671 5.240289 5.255602 14.236381 3.867901 20 C 6.839788 4.733215 5.278857 13.589991 3.844840 21 C 6.058020 2.198941 1.324467 12.296047 3.606674 22 C 2.315168 6.471071 7.940666 7.774629 4.816459 23 C 7.399789 5.388327 5.502384 14.509193 4.332998 24 C 2.454815 6.710216 8.605066 5.395752 5.557421 25 C 6.398060 1.323694 1.353544 11.752205 4.127460 26 C 3.746093 7.844243 9.621048 4.833156 6.830091 27 C 2.830748 6.577634 8.655523 4.833741 5.641681 28 C 4.880647 8.714316 10.557652 3.511186 7.934382 29 C 4.216401 7.588783 9.682040 3.511445 6.933112 30 C 5.073936 8.604483 10.590397 2.591977 7.984440 31 C 6.468497 9.740371 11.731586 1.163402 9.303324 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968564 2.734477 4.159905 9.480742 2.160943 34 H 4.072883 3.303540 3.919839 11.137335 2.194398 35 H 2.799420 5.293261 7.178470 9.319604 2.833946 36 H 4.064479 5.510465 6.986894 11.066659 2.768327 37 H 3.257136 6.387248 7.988575 10.134774 3.502390 38 H 3.792952 1.917717 4.052222 9.744506 1.934181 39 H 5.279603 3.545941 4.959970 11.538161 2.710545 40 H 7.586469 6.078224 5.814306 15.074080 4.730549 41 H 7.581754 5.306502 5.862127 14.000334 4.714281 42 H 6.411572 3.228129 2.153178 12.902122 4.016854 43 H 3.359286 7.332853 8.684278 7.746506 5.836389 44 H 7.099376 2.103221 2.150446 11.912090 4.961053 45 H 4.111187 8.215429 9.827780 5.633539 7.108093 46 H 2.449408 5.889246 8.049026 5.652403 4.881322 47 H 5.847216 9.637146 11.398187 3.494347 8.904595 48 H 4.844645 7.766317 9.923204 3.495020 7.271965 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456913 5.914941 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829538 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534014 3.634285 6.129012 5.439129 22 C 3.914234 4.585989 6.197326 4.757816 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583229 7.054541 5.333739 3.585140 25 C 5.644438 3.478967 4.239377 6.575079 6.147332 26 C 6.174328 6.689060 8.337978 6.625902 4.732209 27 C 5.223853 5.876672 7.086724 5.359229 4.123781 28 C 7.366350 7.826497 9.445893 7.698006 5.979923 29 C 6.586739 7.141893 8.356917 6.633942 5.509479 30 C 7.548961 8.030063 9.459909 7.706658 6.310243 31 C 8.923373 9.354447 10.760422 9.011864 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190854 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766759 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943554 6.408208 5.626152 43 H 4.947982 5.465541 7.199421 5.796776 3.498558 44 H 6.490816 4.462014 5.036970 7.289492 6.982585 45 H 6.362579 6.835625 8.595059 6.947613 4.863984 46 H 4.570930 5.313111 6.256363 4.578546 3.716679 47 H 8.305855 8.711093 10.422608 8.681153 6.876338 48 H 7.049108 7.596044 8.616070 6.950640 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309092 6.827700 4.543818 4.997725 22 C 6.662660 7.301189 1.373789 8.015529 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925225 7.809788 1.470284 9.276032 9.177974 25 C 4.912269 4.342228 7.250699 5.585235 5.076677 26 C 9.127126 9.158299 2.511243 10.494077 10.524975 27 C 8.141455 7.607261 2.482764 9.440204 8.975486 28 C 10.326670 10.156569 3.780618 11.685543 11.535628 29 C 9.462924 8.776619 3.762793 10.744872 10.134667 30 C 10.483261 9.991356 4.273867 11.805507 11.364390 31 C 11.829941 11.210478 5.702423 13.137661 12.573666 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631944 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348159 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296985 5.490217 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803158 7.102595 4.405540 5.371462 43 H 7.581445 8.341010 2.220576 8.923360 9.593656 44 H 5.798576 4.892433 7.953260 6.368210 5.533492 45 H 9.240311 9.540962 2.745890 10.611590 10.883445 46 H 7.391834 6.661262 2.670875 8.643330 8.014913 47 H 11.250923 11.180274 4.655776 12.619514 12.558967 48 H 9.811105 8.868372 4.630102 11.037176 10.191615 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078013 8.854794 0.000000 24 C 7.823433 2.538617 9.812045 0.000000 25 C 2.090996 7.662942 5.632886 7.946852 0.000000 26 C 8.830215 3.025626 11.106176 1.403779 9.024768 27 C 8.032921 3.778119 9.783961 1.403216 7.807876 28 C 9.876289 4.409609 12.213748 2.425955 9.857719 29 C 9.167496 4.960032 11.019397 2.426837 8.752026 30 C 10.034492 5.219198 12.180161 2.803776 9.737879 31 C 11.263355 6.624125 13.451905 4.232350 10.817692 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198225 3.824888 6.132038 4.663799 3.871284 34 H 2.646806 4.614905 5.108097 6.065312 4.137731 35 H 6.410598 4.871283 5.727701 4.901450 6.527718 36 H 6.153624 5.781511 4.316249 6.398545 6.582296 37 H 7.009709 4.634068 5.932965 5.355650 7.593196 38 H 3.677150 5.671165 5.124531 5.635079 3.138959 39 H 4.687797 7.285972 3.372928 7.434843 4.276838 40 H 5.058136 8.515189 2.162733 9.989966 6.336338 41 H 5.779370 9.439989 2.145523 9.850651 5.539567 42 H 1.081145 6.945161 5.175752 8.213070 3.150613 43 H 7.614995 1.080595 9.826186 2.948846 8.471487 44 H 3.136743 8.480602 6.223373 8.508411 1.081491 45 H 8.948764 2.727885 11.342868 2.165832 9.369369 46 H 7.466823 4.044493 8.888317 2.147339 7.141321 47 H 10.706343 5.068261 13.198805 3.408811 10.746562 48 H 9.522179 5.902194 11.179482 3.409985 8.886903 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141259 8.078493 7.520828 8.394509 33 H 5.708979 5.019974 6.821912 6.254636 7.062838 34 H 7.066296 6.557792 8.293662 7.863638 8.651910 35 H 6.255007 4.669748 7.192709 5.859558 7.028231 36 H 7.706572 6.350918 8.763835 7.593376 8.719438 37 H 6.541231 5.516419 7.632900 6.771274 7.738037 38 H 6.935104 5.328806 7.797738 6.404104 7.570813 39 H 8.812843 7.053884 9.703374 8.130909 9.404709 40 H 11.149477 10.261843 12.389679 11.593956 12.599088 41 H 11.223916 9.516658 12.161601 10.598276 11.881849 42 H 9.152564 8.580256 10.278435 9.770543 10.565516 43 H 2.917209 4.325201 4.254244 5.325424 5.300692 44 H 9.583759 8.221649 10.304588 9.045313 10.061274 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382613 3.251912 0.000000 34 H 10.015078 2.606380 1.778881 0.000000 35 H 8.269178 3.059450 4.266261 4.749375 0.000000 36 H 9.998152 2.496839 4.716690 4.527046 1.776031 37 H 9.045680 2.473871 4.854810 4.877635 1.774132 38 H 8.740672 4.034336 2.600975 3.460924 3.492644 39 H 10.555186 4.319272 4.530193 4.581161 3.546192 40 H 13.957925 4.494148 6.149626 4.650796 6.438281 41 H 13.028278 5.806234 6.602097 6.116077 5.556461 42 H 11.840202 4.914936 3.580346 2.546721 6.846333 43 H 6.635009 5.143130 4.667244 5.397758 5.926852 44 H 11.044532 6.969115 4.766332 5.189953 7.122257 45 H 4.580836 6.844879 5.868216 7.052271 6.736093 46 H 4.596569 5.573800 4.582507 6.085507 3.783554 47 H 2.676179 8.956409 7.685764 9.113577 8.221476 48 H 2.676178 8.048916 6.775472 8.409933 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822093 0.000000 39 H 3.171339 4.712108 2.412164 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521576 6.288670 4.768564 2.498569 4.300572 42 H 6.420185 7.187038 4.508454 5.357787 4.701600 43 H 6.815407 5.592378 6.667624 8.347280 9.354830 44 H 7.266329 8.338927 3.662992 4.661166 7.154564 45 H 8.031611 6.781860 7.433604 9.307529 11.178262 46 H 5.501227 4.870075 4.465425 6.052613 9.516723 47 H 9.757928 8.562285 8.810746 10.753814 13.285711 48 H 7.826620 7.162383 6.520333 8.117492 11.943706 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485516 7.610392 0.000000 44 H 5.807184 4.167815 9.291416 0.000000 45 H 11.654919 9.148949 2.249725 10.010101 0.000000 46 H 8.508160 8.074692 4.798812 7.531874 4.298448 47 H 13.207326 11.061423 4.700633 11.198982 2.451514 48 H 10.550428 10.211878 6.348173 9.065383 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110079969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000454 -0.000003169 -0.000002119 2 9 0.000000324 -0.000002308 -0.000000772 3 9 -0.000000174 0.000001434 -0.000000190 4 8 -0.000000213 0.000001462 0.000000592 5 7 -0.000000008 -0.000001032 0.000002975 6 7 0.000000084 -0.000000196 -0.000001345 7 7 -0.000000252 0.000000311 0.000003667 8 7 -0.000000009 -0.000001082 0.000005296 9 7 -0.000000311 0.000002506 0.000000007 10 6 -0.000000001 0.000000070 0.000000086 11 6 0.000000107 -0.000000366 -0.000001668 12 6 0.000000126 -0.000001371 0.000001306 13 6 -0.000000048 0.000000408 0.000000001 14 6 -0.000000023 0.000001089 -0.000002850 15 6 0.000000208 -0.000001095 -0.000001659 16 6 0.000000104 -0.000000784 -0.000000391 17 6 -0.000000255 0.000001959 0.000000321 18 6 0.000000193 -0.000001193 -0.000001485 19 6 0.000000077 -0.000000456 -0.000000480 20 6 -0.000000300 0.000002339 0.000000273 21 6 0.000000106 -0.000001824 0.000003863 22 6 0.000000415 -0.000002833 -0.000001859 23 6 -0.000000120 0.000001101 -0.000000159 24 6 0.000000101 -0.000000455 -0.000001169 25 6 -0.000000239 0.000000241 0.000005122 26 6 0.000000202 -0.000001369 -0.000001286 27 6 -0.000000119 0.000001213 -0.000000742 28 6 0.000000106 -0.000000615 -0.000000955 29 6 -0.000000251 0.000001985 -0.000000457 30 6 -0.000000123 0.000001061 -0.000000576 31 6 -0.000000154 0.000001785 -0.000000307 32 1 0.000000241 -0.000001348 -0.000002131 33 1 0.000000126 -0.000001497 0.000001427 34 1 0.000000266 -0.000002501 0.000000893 35 1 -0.000000152 0.000002068 -0.000002444 36 1 -0.000000080 0.000001578 -0.000002911 37 1 0.000000065 0.000000721 -0.000004101 38 1 -0.000000258 0.000001545 0.000001805 39 1 -0.000000378 0.000002927 0.000000644 40 1 0.000000206 -0.000001443 -0.000000812 41 1 -0.000000451 0.000003563 0.000000538 42 1 0.000000248 -0.000003027 0.000003455 43 1 0.000000539 -0.000003810 -0.000002011 44 1 -0.000000379 0.000001177 0.000006078 45 1 0.000000382 -0.000002648 -0.000001614 46 1 -0.000000201 0.000001924 -0.000000647 47 1 0.000000207 -0.000001321 -0.000001085 48 1 -0.000000387 0.000003276 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 Trust test= 0.00D+00 RLast= 4.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00257 0.00283 0.00379 0.00470 Eigenvalues --- 0.00526 0.00990 0.01240 0.01366 0.01492 Eigenvalues --- 0.01792 0.01799 0.01904 0.02052 0.02062 Eigenvalues --- 0.02127 0.02132 0.02148 0.02163 0.02173 Eigenvalues --- 0.02178 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02236 0.02261 0.02267 0.02282 0.02460 Eigenvalues --- 0.02505 0.02705 0.02958 0.03434 0.03823 Eigenvalues --- 0.04749 0.04881 0.05197 0.05582 0.05603 Eigenvalues --- 0.05671 0.05840 0.05941 0.06112 0.06581 Eigenvalues --- 0.07191 0.07918 0.08857 0.09325 0.12342 Eigenvalues --- 0.14034 0.14931 0.15276 0.15914 0.15998 Eigenvalues --- 0.16002 0.16004 0.16009 0.16017 0.16023 Eigenvalues --- 0.16053 0.16099 0.16268 0.16435 0.17391 Eigenvalues --- 0.17865 0.18499 0.19629 0.21184 0.21979 Eigenvalues --- 0.22491 0.22736 0.23219 0.23661 0.24006 Eigenvalues --- 0.24096 0.24453 0.24684 0.24955 0.25016 Eigenvalues --- 0.25180 0.25643 0.25874 0.26300 0.26551 Eigenvalues --- 0.27916 0.28635 0.29290 0.30652 0.31615 Eigenvalues --- 0.32113 0.32803 0.33694 0.34442 0.34455 Eigenvalues --- 0.34526 0.34535 0.34777 0.34914 0.35239 Eigenvalues --- 0.35399 0.35417 0.35450 0.35488 0.35522 Eigenvalues --- 0.35548 0.35618 0.35872 0.36020 0.36176 Eigenvalues --- 0.37897 0.41041 0.41784 0.41879 0.42405 Eigenvalues --- 0.42725 0.43366 0.44152 0.45478 0.45837 Eigenvalues --- 0.46553 0.46911 0.47239 0.47520 0.47627 Eigenvalues --- 0.47733 0.48629 0.49667 0.51550 0.51768 Eigenvalues --- 0.52780 0.54145 0.55344 0.56715 0.61025 Eigenvalues --- 0.63206 0.64862 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.21984600D-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= 3.30657316D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00018074 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 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D121 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D122 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001135 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-7.675810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751461 -1.714802 2.562734 2 9 0 -3.569146 -1.142431 1.732075 3 9 0 -7.010436 -1.112070 -1.437893 4 8 0 -0.873545 0.289947 -1.258658 5 7 0 -2.130456 2.040719 0.730443 6 7 0 1.550213 -1.017821 0.229946 7 7 0 -1.823125 2.743000 -0.382544 8 7 0 -3.484402 3.761665 0.750727 9 7 0 8.660670 0.930405 -1.670496 10 6 0 -1.561262 -0.209948 -0.138884 11 6 0 -0.886761 -1.562405 0.256214 12 6 0 -1.437960 0.801585 1.025421 13 6 0 -3.038209 -0.457668 -0.476208 14 6 0 -0.805370 -2.513919 -0.940634 15 6 0 0.478372 -1.383502 0.866263 16 6 0 -3.968974 -0.907328 0.461996 17 6 0 -3.519399 -0.242716 -1.770074 18 6 0 2.652109 -0.968707 1.055305 19 6 0 -5.304195 -1.134656 0.171011 20 6 0 -4.851071 -0.456786 -2.113483 21 6 0 -3.121813 2.659803 1.389977 22 6 0 2.404174 -1.316289 2.361066 23 6 0 -5.722482 -0.899731 -1.130512 24 6 0 3.948786 -0.565566 0.491528 25 6 0 -2.665374 3.762651 -0.326896 26 6 0 5.113884 -0.523243 1.273416 27 6 0 4.033554 -0.211433 -0.863618 28 6 0 6.325786 -0.139785 0.723547 29 6 0 5.240511 0.173657 -1.425378 30 6 0 6.396623 0.211930 -0.633082 31 6 0 7.644445 0.607903 -1.204896 32 1 0 -1.527120 -2.012055 1.021012 33 1 0 -0.379939 1.026542 1.182191 34 1 0 -1.859112 0.401404 1.947480 35 1 0 -0.152187 -2.100810 -1.710638 36 1 0 -1.796894 -2.678143 -1.370176 37 1 0 -0.404051 -3.479939 -0.623387 38 1 0 -1.072134 1.245227 -1.315436 39 1 0 -2.815654 0.095308 -2.522236 40 1 0 -5.989097 -1.482280 0.935152 41 1 0 -5.210979 -0.286429 -3.121867 42 1 0 -3.535190 2.283237 2.315284 43 1 0 3.087287 -1.361292 3.197139 44 1 0 -2.679663 4.528898 -1.089971 45 1 0 5.081149 -0.793036 2.323695 46 1 0 3.134979 -0.242576 -1.469202 47 1 0 7.219536 -0.111275 1.337577 48 1 0 5.294057 0.445579 -2.474249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436807 0.000000 3 F 8.753019 4.678899 0.000000 4 O 4.611150 4.273460 6.297556 0.000000 5 N 5.076088 3.633942 6.201287 2.932840 0.000000 6 N 2.562359 5.336643 8.722114 3.130623 4.811703 7 N 5.930865 4.755710 6.548551 2.772499 1.351440 8 N 7.156647 5.002038 6.401271 4.786129 2.189803 9 N 9.352697 12.862447 15.805358 9.564572 11.110612 10 C 3.861608 2.898553 5.674041 1.405968 2.478953 11 C 2.833202 3.090265 6.369631 2.392952 3.841116 12 C 3.672751 2.969935 6.386116 2.407770 1.449832 13 C 5.017684 2.372194 4.139042 2.420109 2.919239 14 C 3.916108 4.082011 6.380853 2.822667 5.029222 15 C 1.749958 4.146100 7.839964 3.023805 4.306938 16 C 5.229496 1.352122 3.591933 3.738423 3.484709 17 C 6.259434 3.616215 3.612957 2.746966 3.660030 18 C 2.538004 6.260369 9.980048 4.401008 5.659957 19 C 6.536657 2.333961 2.345280 4.868687 4.524223 20 C 7.405267 4.111174 2.355563 4.136309 4.661244 21 C 5.959428 3.843711 6.111077 4.205496 1.342028 22 C 1.712000 6.008861 10.154244 5.140607 5.872930 23 C 7.497757 3.590288 1.341042 4.994392 5.001205 24 C 3.979136 7.641403 11.141179 5.200954 6.618684 25 C 7.072992 5.395924 6.623955 4.017276 2.090252 26 C 4.702434 8.717154 12.437727 6.551487 7.703841 27 C 4.977162 8.087362 11.095524 4.948440 6.753387 28 C 6.077531 9.996605 13.545182 7.479583 8.732850 29 C 6.294671 9.450484 12.318236 6.117433 7.903457 30 C 6.767081 10.331738 13.496293 7.297449 8.826933 31 C 8.191655 11.723229 14.757307 8.524091 10.067134 32 H 2.767164 2.330607 6.076425 3.305037 4.107726 33 H 3.271229 3.895877 7.443251 2.596914 2.072905 34 H 3.416425 2.313880 6.347242 3.356052 2.059650 35 H 4.384894 4.944327 6.934520 2.537787 5.198527 36 H 4.784341 3.888862 5.444097 3.110397 5.176052 37 H 3.821294 4.585845 7.065022 3.851757 5.940622 38 H 5.208404 4.606875 6.390248 0.977354 2.436898 39 H 6.469755 4.494320 4.497750 2.325145 3.851498 40 H 6.938171 2.570359 2.609891 5.841444 5.229009 41 H 8.360959 5.195103 2.599133 4.755743 5.453946 42 H 5.866935 3.475123 6.139363 4.881662 2.131622 43 H 2.446123 6.819268 11.113489 6.186186 6.699485 44 H 8.006164 6.396803 7.120194 4.610772 3.131545 45 H 4.433170 8.677540 12.667192 7.033099 7.910491 46 H 4.909696 7.483529 10.182654 4.049219 6.146274 47 H 6.775567 10.845026 14.532616 8.508782 9.613638 48 H 7.118540 9.938375 12.445917 6.288179 8.242446 6 7 8 9 10 6 N 0.000000 7 N 5.089041 0.000000 8 N 6.961469 2.254289 0.000000 9 N 7.613531 10.717009 12.703587 0.000000 10 C 3.235734 2.974533 4.501509 10.398756 0.000000 11 C 2.497219 4.452113 5.944578 10.053842 1.562113 12 C 3.587785 2.428953 3.609079 10.453080 1.547258 13 C 4.676114 3.424833 4.416699 11.841319 1.535097 14 C 3.026110 5.383539 7.029998 10.099603 2.553911 15 C 1.299024 4.887169 6.495357 8.873517 2.558839 16 C 5.525168 4.317733 4.702944 12.939579 2.577688 17 C 5.504711 3.703659 4.731884 12.236838 2.548755 18 C 1.377608 5.989316 7.754093 6.865815 4.444581 19 C 6.855657 5.240276 5.255633 14.236329 3.867902 20 C 6.839799 4.733206 5.278903 13.589984 3.844842 21 C 6.057922 2.198941 1.324467 12.295699 3.606689 22 C 2.315168 6.471112 7.940664 7.774629 4.816475 23 C 7.399790 5.388314 5.502425 14.509171 4.332999 24 C 2.454814 6.710110 8.604905 5.395751 5.557384 25 C 6.397981 1.323694 1.353543 11.751857 4.127463 26 C 3.746090 7.844275 9.621027 4.833156 6.830104 27 C 2.830747 6.577295 8.655130 4.833740 5.641561 28 C 4.880644 8.714278 10.557548 3.511187 7.934371 29 C 4.216399 7.588411 9.681598 3.511444 6.932989 30 C 5.073933 8.604263 10.590099 2.591976 7.984369 31 C 6.468494 9.740113 11.731236 1.163402 9.303242 32 H 3.329303 4.966703 6.102446 10.940445 2.143388 33 H 2.968447 2.734485 4.159897 9.480489 2.160942 34 H 4.072790 3.303541 3.919840 11.137118 2.194397 35 H 2.799446 5.293238 7.178481 9.319674 2.833948 36 H 4.064503 5.510436 6.986919 11.066727 2.768319 37 H 3.257200 6.387234 7.988591 10.134927 3.502388 38 H 3.792928 1.917708 4.052225 9.744365 1.934180 39 H 5.279617 3.545937 4.960009 11.538148 2.710543 40 H 7.586451 6.078210 5.814333 15.074021 4.730550 41 H 7.581774 5.306495 5.862177 14.000350 4.714283 42 H 6.411470 3.228130 2.153176 12.901767 4.016877 43 H 3.359285 7.332905 8.684280 7.746505 5.836407 44 H 7.099305 2.103221 2.150446 11.911730 4.961053 45 H 4.111183 8.215613 9.827929 5.633540 7.108159 46 H 2.449407 5.888743 8.048493 5.652403 4.881137 47 H 5.847213 9.637190 11.398173 3.494348 8.904611 48 H 4.844644 7.765801 9.922612 3.495019 7.271798 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526977 2.530100 0.000000 14 C 1.531159 3.906163 3.070737 0.000000 15 C 1.505906 2.910715 3.876304 2.488114 0.000000 16 C 3.157771 3.105458 1.395975 3.815350 4.490998 17 C 3.574662 3.638371 1.397082 3.634871 4.922787 18 C 3.676224 4.456848 5.914931 4.280843 2.221019 19 C 4.438914 4.407587 2.451917 4.835033 5.829526 20 C 4.749064 4.804742 2.442773 4.687756 6.175811 21 C 4.909982 2.534016 3.634317 6.129034 5.439110 22 C 3.914234 4.585993 6.197329 4.757806 2.438785 23 C 5.074086 5.089170 2.798010 5.178769 6.532361 24 C 4.942830 5.583115 7.054519 5.333776 3.585139 25 C 5.644440 3.478968 4.239386 6.575076 6.147329 26 C 6.174326 6.689045 8.337991 6.625887 4.732208 27 C 5.223853 5.876405 7.086646 5.359343 4.123779 28 C 7.366347 7.826433 9.445891 7.698013 5.979921 29 C 6.586738 7.141616 8.356835 6.634057 5.509476 30 C 7.548959 8.029883 9.459864 7.706721 6.310241 31 C 8.923371 9.354245 10.760368 9.011936 7.720622 32 H 1.094149 2.815055 2.634611 2.149616 2.107373 33 H 2.795881 1.092973 3.466924 4.149969 2.577755 34 H 2.768103 1.089820 2.828875 4.236824 3.133488 35 H 2.167483 4.190839 3.543000 1.090969 2.748191 36 H 2.172177 4.239838 2.696396 1.092975 3.443049 37 H 2.164172 4.703083 4.011803 1.093114 2.718966 38 H 3.222925 2.410448 2.733058 3.787191 3.751545 39 H 3.766752 3.870754 2.131090 3.653870 4.951707 40 H 5.147933 5.092841 3.427755 5.608376 6.468590 41 H 5.633685 5.711343 3.427793 5.397117 7.034021 42 H 5.103226 2.873571 3.943599 6.408246 5.626128 43 H 4.947983 5.465552 7.199424 5.796766 3.498559 44 H 6.490815 4.462014 5.036973 7.289481 6.982585 45 H 6.362575 6.835724 8.595109 6.947546 4.863982 46 H 4.570930 5.312739 6.256241 4.578727 3.716675 47 H 8.305852 8.711085 10.422626 8.681133 6.876336 48 H 7.049108 7.595688 8.615955 6.950800 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371912 0.000000 18 C 6.647897 6.826225 0.000000 19 C 1.385339 2.783678 8.007015 0.000000 20 C 2.759380 1.391799 8.160943 2.425642 0.000000 21 C 3.781964 4.309131 6.827611 4.543852 4.997769 22 C 6.662638 7.301205 1.373790 8.015503 8.567317 23 C 2.368741 2.386270 8.655423 1.387125 1.386286 24 C 7.925188 7.809793 1.470285 9.276004 9.177984 25 C 4.912274 4.342244 7.250645 5.585240 5.076693 26 C 9.127116 9.158335 2.511244 10.494070 10.525010 27 C 8.141375 7.607217 2.482764 9.440146 8.975462 28 C 10.326646 10.156594 3.780618 11.685526 11.535655 29 C 9.462839 8.776571 3.762792 10.744811 10.134642 30 C 10.483203 9.991344 4.273867 11.805465 11.364391 31 C 11.829876 11.210459 5.702422 13.137614 12.573663 32 H 2.737805 3.858743 4.307633 3.969714 4.826238 33 H 4.140013 4.492560 3.631865 5.471888 5.749152 34 H 2.893261 4.122093 4.798365 4.169402 5.116613 35 H 4.551110 3.846318 4.098314 5.569312 4.994457 36 H 3.348219 3.009693 5.347780 4.130226 3.849016 37 H 4.528251 4.636798 4.297024 5.490248 5.579948 38 H 4.022989 2.899961 4.938816 5.077766 4.220674 39 H 3.352771 1.084097 6.620223 3.867716 2.148211 40 H 2.152984 3.867062 8.657288 1.083441 3.411879 41 H 3.843457 2.165801 8.929861 3.401649 1.084155 42 H 3.715178 4.803211 7.102490 4.405596 5.371521 43 H 7.581419 8.341026 2.220575 8.923328 9.593662 44 H 5.798576 4.892442 7.953217 6.368209 5.533501 45 H 9.240332 9.541029 2.745890 10.611604 10.883502 46 H 7.391724 6.661177 2.670873 8.643250 8.014860 47 H 11.250916 11.180318 4.655777 12.619510 12.559011 48 H 9.810996 8.868293 4.630101 11.037096 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876690 0.000000 23 C 5.078053 8.854783 0.000000 24 C 7.823272 2.538618 9.812039 0.000000 25 C 2.090996 7.662969 5.632896 7.946722 0.000000 26 C 8.830180 3.025629 11.106190 1.403779 9.024784 27 C 8.032557 3.778117 9.783927 1.403216 7.807499 28 C 9.876181 4.409611 12.213755 2.425954 9.857656 29 C 9.167094 4.960031 11.019361 2.426836 8.751603 30 C 10.034215 5.219198 12.180145 2.803775 9.737615 31 C 11.263036 6.624125 13.451886 4.232349 10.817379 32 H 4.950296 4.211283 4.844315 5.688429 6.038187 33 H 3.198216 3.824905 6.132038 4.663656 3.871285 34 H 2.646808 4.614882 5.108093 6.065188 4.137732 35 H 6.410610 4.871266 5.727768 4.901478 6.527712 36 H 6.153659 5.781504 4.316299 6.398574 6.582288 37 H 7.009729 4.634056 5.932989 5.355726 7.593194 38 H 3.677155 5.671222 5.124527 5.635045 3.138957 39 H 4.687833 7.286004 3.372929 7.434862 4.276857 40 H 5.058164 8.515151 2.162733 9.989929 6.336339 41 H 5.779414 9.440006 2.145522 9.850676 5.539586 42 H 1.081145 6.945123 5.175813 8.212896 3.150613 43 H 7.614983 1.080595 9.826171 2.948846 8.471524 44 H 3.136743 8.480641 6.223375 8.508292 1.081491 45 H 8.948884 2.727891 11.342901 2.165832 9.369554 46 H 7.466335 4.044489 8.888261 2.147339 7.140784 47 H 10.706313 5.068264 13.198825 3.408810 10.746591 48 H 9.521654 5.902192 11.179429 3.409985 8.886317 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790197 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810521 6.141267 8.078490 7.520836 8.394512 33 H 5.708962 5.019646 6.821834 6.254302 7.062620 34 H 7.066258 6.557542 8.293579 7.863376 8.651726 35 H 6.254983 4.669863 7.192705 5.859673 7.028286 36 H 7.706557 6.351014 8.763838 7.593476 8.719492 37 H 6.541218 5.516628 7.632927 6.771487 7.738163 38 H 6.935161 5.328607 7.797752 6.403892 7.570710 39 H 8.812897 7.053847 9.703416 8.130868 9.404709 40 H 11.149456 10.261782 12.389649 11.593891 12.599038 41 H 11.223965 9.516654 12.161647 10.598273 11.881870 42 H 9.152502 8.579900 10.278303 9.770149 10.565230 43 H 2.917213 4.325198 4.254246 5.325421 5.300691 44 H 9.583793 8.221268 10.304541 9.044876 10.061010 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393641 1.084038 3.872978 2.146726 3.397645 47 H 2.146533 3.873729 1.084729 3.410521 2.159895 48 H 3.875058 2.148177 3.410720 1.084868 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794715 0.000000 33 H 8.382374 3.251933 0.000000 34 H 10.014875 2.606404 1.778881 0.000000 35 H 8.269243 3.059449 4.266223 4.749368 0.000000 36 H 9.998215 2.496844 4.716675 4.527065 1.776031 37 H 9.045822 2.473867 4.854798 4.877641 1.774133 38 H 8.740547 4.034338 2.600980 3.460924 3.492628 39 H 10.555179 4.319248 4.530196 4.581160 3.546220 40 H 13.957870 4.494138 6.149623 4.650790 6.438346 41 H 13.028297 5.806208 6.602102 6.116077 5.556520 42 H 11.839876 4.914978 3.580334 2.546726 6.846358 43 H 6.635008 5.143128 4.667272 5.397741 5.926833 44 H 11.044212 6.969122 4.766334 5.189954 7.122246 45 H 4.580837 6.844867 5.868338 7.052337 6.736017 46 H 4.596570 5.573813 4.582052 6.085177 3.783753 47 H 2.676179 8.956404 7.685753 9.113544 8.221446 48 H 2.676178 8.048929 6.775050 8.409606 6.060427 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990126 4.822080 0.000000 39 H 3.171300 4.712096 2.412165 0.000000 40 H 4.931449 6.132897 6.056481 4.951066 0.000000 41 H 4.521581 6.288677 4.768563 2.498572 4.300572 42 H 6.420247 7.187073 4.508463 5.357832 4.701652 43 H 6.815400 5.592363 6.667688 8.347313 9.354783 44 H 7.266308 8.338919 3.662988 4.661179 7.154560 45 H 8.031550 6.781753 7.433754 9.307615 11.178259 46 H 5.501378 4.870386 4.465087 6.052526 9.516646 47 H 9.757907 8.562264 8.810810 10.753877 13.285691 48 H 7.826762 7.162669 6.520021 8.117413 11.943627 41 42 43 44 45 41 H 0.000000 42 H 6.242920 0.000000 43 H 10.485532 7.610352 0.000000 44 H 5.807196 4.167815 9.291467 0.000000 45 H 11.654986 9.149035 2.249735 10.010310 0.000000 46 H 8.508128 8.074232 4.798806 7.531324 4.298448 47 H 13.207385 11.061363 4.700638 11.199033 2.451515 48 H 10.550404 10.211377 6.348169 9.064763 4.959814 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.478970 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741230 0.0623021 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3141678290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000001 0.000008 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000001005 -0.000003109 -0.000001555 2 9 0.000000371 -0.000002334 -0.000000879 3 9 -0.000000199 0.000001412 -0.000000283 4 8 -0.000000344 0.000001758 0.000000783 5 7 0.000000224 -0.000000881 0.000002548 6 7 -0.000000054 -0.000000160 -0.000001702 7 7 -0.000000564 0.000000433 0.000004282 8 7 -0.000000625 -0.000000696 0.000005293 9 7 0.000000124 0.000002458 -0.000000154 10 6 -0.000000261 0.000000206 -0.000000255 11 6 0.000000313 -0.000000597 -0.000001694 12 6 -0.000000004 -0.000001553 0.000001572 13 6 0.000000294 0.000000310 0.000000926 14 6 -0.000000036 0.000001453 -0.000002490 15 6 -0.000000101 -0.000001020 -0.000002167 16 6 0.000000505 -0.000000591 -0.000000859 17 6 -0.000000296 0.000001972 0.000000288 18 6 0.000000869 -0.000001082 -0.000001274 19 6 -0.000000196 -0.000000550 -0.000000674 20 6 0.000000057 0.000002495 0.000000067 21 6 0.000000238 -0.000002149 0.000003811 22 6 -0.000000044 -0.000002850 -0.000002148 23 6 -0.000000289 0.000000907 0.000000344 24 6 -0.000000328 -0.000000396 -0.000001363 25 6 0.000000297 0.000000105 0.000004757 26 6 -0.000000153 -0.000001487 -0.000001189 27 6 -0.000000092 0.000001044 0.000000046 28 6 0.000000685 -0.000000353 -0.000001498 29 6 -0.000000018 0.000002136 -0.000000836 30 6 -0.000000128 0.000000926 -0.000000159 31 6 -0.000000718 0.000001769 -0.000000174 32 1 0.000000044 -0.000001298 -0.000002164 33 1 0.000000135 -0.000001590 0.000001406 34 1 0.000000357 -0.000002488 0.000000899 35 1 -0.000000163 0.000001987 -0.000002519 36 1 -0.000000142 0.000001531 -0.000002971 37 1 0.000000136 0.000000646 -0.000004078 38 1 -0.000000230 0.000001305 0.000001772 39 1 -0.000000536 0.000002960 0.000000521 40 1 0.000000213 -0.000001427 -0.000000869 41 1 -0.000000388 0.000003552 0.000000579 42 1 0.000000302 -0.000003197 0.000003453 43 1 0.000000333 -0.000003913 -0.000001974 44 1 -0.000000403 0.000001220 0.000006127 45 1 0.000000437 -0.000002583 -0.000001704 46 1 -0.000000339 0.000001894 -0.000000741 47 1 0.000000074 -0.000001366 -0.000001181 48 1 -0.000000360 0.000003193 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006127 RMS 0.000001665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000151 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 54 DE= 9.00D-11 DEPred=-7.68D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00207 0.00291 0.00329 0.00467 Eigenvalues --- 0.00559 0.00988 0.01228 0.01375 0.01495 Eigenvalues --- 0.01795 0.01816 0.01913 0.02053 0.02063 Eigenvalues --- 0.02128 0.02132 0.02151 0.02164 0.02173 Eigenvalues --- 0.02187 0.02188 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02460 Eigenvalues --- 0.02506 0.02674 0.02951 0.03486 0.03830 Eigenvalues --- 0.04748 0.04898 0.05192 0.05587 0.05601 Eigenvalues --- 0.05675 0.05858 0.05949 0.06113 0.06586 Eigenvalues --- 0.07214 0.07974 0.08842 0.09342 0.12360 Eigenvalues --- 0.14218 0.14888 0.15387 0.15919 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16020 0.16030 Eigenvalues --- 0.16050 0.16098 0.16283 0.16464 0.17407 Eigenvalues --- 0.17959 0.18527 0.19764 0.21294 0.21932 Eigenvalues --- 0.22491 0.22711 0.23192 0.23655 0.23971 Eigenvalues --- 0.24115 0.24466 0.24715 0.24956 0.25024 Eigenvalues --- 0.25149 0.25722 0.25863 0.26330 0.26502 Eigenvalues --- 0.27933 0.28608 0.29316 0.30559 0.31774 Eigenvalues --- 0.32266 0.32900 0.33662 0.34442 0.34451 Eigenvalues --- 0.34525 0.34546 0.34781 0.34940 0.35257 Eigenvalues --- 0.35399 0.35415 0.35462 0.35491 0.35520 Eigenvalues --- 0.35558 0.35623 0.35883 0.36048 0.36276 Eigenvalues --- 0.37836 0.41018 0.41914 0.41975 0.42405 Eigenvalues --- 0.42757 0.43330 0.44208 0.45505 0.45957 Eigenvalues --- 0.46574 0.46904 0.47239 0.47511 0.47633 Eigenvalues --- 0.47720 0.48605 0.49665 0.51797 0.52143 Eigenvalues --- 0.52871 0.54513 0.55381 0.56787 0.61121 Eigenvalues --- 0.63317 0.64917 1.25763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.71509067D-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: 0.47922 0.52078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97255 0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 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A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10533 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11087 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14018 0.00000 0.00001 0.00000 0.00001 3.14019 D5 -2.80453 -0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 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D24 0.00592 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92408 -0.00000 -0.00002 0.00000 -0.00002 -0.92410 D31 1.24695 -0.00000 -0.00002 0.00000 -0.00002 1.24693 D32 -2.98847 -0.00000 -0.00002 0.00000 -0.00002 -2.98849 D33 -2.99420 -0.00000 -0.00002 0.00000 -0.00002 -2.99422 D34 -0.82316 -0.00000 -0.00002 0.00000 -0.00002 -0.82318 D35 1.22460 -0.00000 -0.00002 0.00000 -0.00002 1.22458 D36 1.17212 -0.00000 -0.00002 0.00000 -0.00002 1.17210 D37 -2.94004 -0.00000 -0.00002 0.00000 -0.00002 -2.94005 D38 -0.89227 -0.00000 -0.00002 0.00000 -0.00002 -0.89229 D39 1.15755 -0.00000 0.00000 -0.00000 0.00000 1.15756 D40 -0.92708 -0.00000 0.00000 0.00000 0.00000 -0.92708 D41 -3.02711 -0.00000 0.00000 0.00000 0.00000 -3.02710 D42 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-3.11779 -0.00000 -0.00001 -0.00000 -0.00001 -3.11780 D61 1.06216 -0.00000 -0.00001 -0.00000 -0.00001 1.06215 D62 -1.02572 -0.00000 -0.00001 -0.00000 -0.00001 -1.02573 D63 1.92787 -0.00000 -0.00004 0.00001 -0.00003 1.92785 D64 -1.24505 -0.00000 -0.00004 0.00001 -0.00003 -1.24508 D65 -2.17208 0.00000 -0.00004 0.00001 -0.00003 -2.17211 D66 0.93818 -0.00000 -0.00004 0.00001 -0.00003 0.93815 D67 -0.10985 -0.00000 -0.00004 0.00001 -0.00003 -0.10988 D68 3.00041 -0.00000 -0.00004 0.00001 -0.00003 3.00039 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13902 -0.00000 -0.00001 -0.00000 -0.00001 3.13901 D87 -3.14076 0.00000 0.00001 -0.00000 0.00001 -3.14075 D88 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -3.11755 0.00000 -0.00009 -0.00001 -0.00010 -3.11765 D90 0.02441 -0.00000 -0.00010 -0.00001 -0.00010 0.02430 D91 0.02319 -0.00000 -0.00010 -0.00001 -0.00011 0.02308 D92 -3.11804 -0.00000 -0.00011 -0.00001 -0.00012 -3.11815 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14081 -0.00000 -0.00001 0.00000 -0.00001 -3.14082 D102 0.00242 -0.00000 -0.00002 -0.00000 -0.00002 0.00240 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 -3.13953 0.00000 -0.00001 -0.00000 -0.00001 -3.13954 D105 3.14108 0.00000 0.00001 -0.00000 0.00001 3.14109 D106 0.00052 0.00000 0.00001 -0.00000 0.00001 0.00052 D107 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D111 3.13959 -0.00000 0.00001 0.00000 0.00001 3.13960 D112 -0.00119 0.00000 0.00001 0.00000 0.00001 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000568 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-6.633015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751469 -1.714751 2.562738 2 9 0 -3.569160 -1.142473 1.732047 3 9 0 -7.010408 -1.112092 -1.437965 4 8 0 -0.873539 0.290007 -1.258618 5 7 0 -2.130501 2.040718 0.730503 6 7 0 1.550223 -1.017802 0.229940 7 7 0 -1.823161 2.743034 -0.382459 8 7 0 -3.484489 3.761633 0.750795 9 7 0 8.660712 0.930265 -1.670550 10 6 0 -1.561266 -0.209921 -0.138864 11 6 0 -0.886752 -1.562378 0.256214 12 6 0 -1.437991 0.801589 1.025464 13 6 0 -3.038203 -0.457653 -0.476212 14 6 0 -0.805357 -2.513877 -0.940644 15 6 0 0.478380 -1.383470 0.866261 16 6 0 -3.968975 -0.907347 0.461969 17 6 0 -3.519380 -0.242678 -1.770080 18 6 0 2.652119 -0.968680 1.055299 19 6 0 -5.304189 -1.134689 0.170961 20 6 0 -4.851044 -0.456761 -2.113511 21 6 0 -3.121890 2.659763 1.390027 22 6 0 2.404182 -1.316245 2.361064 23 6 0 -5.722462 -0.899740 -1.130562 24 6 0 3.948799 -0.565561 0.491515 25 6 0 -2.665433 3.762663 -0.326808 26 6 0 5.113874 -0.523117 1.273432 27 6 0 4.033597 -0.211578 -0.863667 28 6 0 6.325783 -0.139694 0.723551 29 6 0 5.240560 0.173476 -1.425439 30 6 0 6.396650 0.211865 -0.633116 31 6 0 7.644479 0.607799 -1.204941 32 1 0 -1.527107 -2.012041 1.021009 33 1 0 -0.379976 1.026558 1.182251 34 1 0 -1.859148 0.401383 1.947510 35 1 0 -0.152185 -2.100752 -1.710649 36 1 0 -1.796881 -2.678111 -1.370181 37 1 0 -0.404022 -3.479895 -0.623410 38 1 0 -1.072140 1.245285 -1.315379 39 1 0 -2.815631 0.095373 -2.522226 40 1 0 -5.989095 -1.482339 0.935086 41 1 0 -5.210941 -0.286386 -3.121895 42 1 0 -3.535281 2.283163 2.315314 43 1 0 3.087295 -1.361252 3.197136 44 1 0 -2.679722 4.528929 -1.089865 45 1 0 5.081117 -0.792780 2.323743 46 1 0 3.135040 -0.242812 -1.469274 47 1 0 7.219515 -0.111090 1.337604 48 1 0 5.294129 0.445278 -2.474339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436821 0.000000 3 F 8.753032 4.678899 0.000000 4 O 4.611124 4.273458 6.297556 0.000000 5 N 5.076060 3.633942 6.201287 2.932839 0.000000 6 N 2.562360 5.336660 8.722110 3.130621 4.811739 7 N 5.930830 4.755713 6.548559 2.772503 1.351440 8 N 7.156623 5.002027 6.401248 4.786124 2.189804 9 N 9.352697 12.862490 15.805357 9.564599 11.110735 10 C 3.861594 2.898552 5.674040 1.405967 2.478952 11 C 2.833203 3.090261 6.369628 2.392952 3.841115 12 C 3.672726 2.969935 6.386117 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919236 14 C 3.916120 4.081989 6.380830 2.822679 5.029222 15 C 1.749959 4.146112 7.839965 3.023793 4.306943 16 C 5.229505 1.352123 3.591934 3.738422 3.484707 17 C 6.259430 3.616214 3.612957 2.746966 3.660027 18 C 2.538004 6.260392 9.980049 4.400997 5.659985 19 C 6.536671 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661241 21 C 5.959407 3.843699 6.111056 4.205490 1.342028 22 C 1.711999 6.008883 10.154251 5.140584 5.872928 23 C 7.497766 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641430 11.141177 5.200953 6.618739 25 C 7.072960 5.395921 6.623950 4.017275 2.090252 26 C 4.702434 8.717168 12.437717 6.551456 7.703830 27 C 4.977162 8.087411 11.095531 4.948491 6.753542 28 C 6.077531 9.996625 13.545173 7.479564 8.732869 29 C 6.294672 9.450535 12.318241 6.117485 7.903621 30 C 6.767082 10.331776 13.496290 7.297466 8.827031 31 C 8.191656 11.723270 14.757305 8.524114 10.067246 32 H 2.767169 2.330601 6.076434 3.305037 4.107716 33 H 3.271190 3.895878 7.443252 2.596912 2.072906 34 H 3.416409 2.313883 6.347246 3.356052 2.059650 35 H 4.384908 4.944307 6.934481 2.537796 5.198532 36 H 4.784349 3.888827 5.444068 3.110423 5.176053 37 H 3.821313 4.585828 7.065008 3.851765 5.940621 38 H 5.208373 4.606875 6.390249 0.977354 2.436899 39 H 6.469746 4.494320 4.497749 2.325147 3.851496 40 H 6.938190 2.570359 2.609891 5.841443 5.229009 41 H 8.360958 5.195102 2.599133 4.755742 5.453943 42 H 5.866920 3.475101 6.139330 4.881652 2.131621 43 H 2.446120 6.819292 11.113499 6.186162 6.699483 44 H 8.006129 6.396802 7.120192 4.610773 3.131544 45 H 4.433170 8.677538 12.667177 7.033041 7.910408 46 H 4.909698 7.483592 10.182669 4.049319 6.146499 47 H 6.775566 10.845037 14.532601 8.508747 9.613618 48 H 7.118541 9.938437 12.445928 6.288261 8.242668 6 7 8 9 10 6 N 0.000000 7 N 5.089070 0.000000 8 N 6.961508 2.254289 0.000000 9 N 7.613533 10.717130 12.703757 0.000000 10 C 3.235745 2.974536 4.501502 10.398793 0.000000 11 C 2.497218 4.452115 5.944572 10.053843 1.562113 12 C 3.587821 2.428953 3.609080 10.453174 1.547258 13 C 4.676117 3.424837 4.416683 11.841342 1.535096 14 C 3.026097 5.383549 7.029988 10.099571 2.553911 15 C 1.299024 4.887170 6.495364 8.873519 2.558838 16 C 5.525177 4.317738 4.702927 12.939607 2.577687 17 C 5.504704 3.703664 4.731863 12.236844 2.548755 18 C 1.377609 5.989332 7.754130 6.865815 4.444587 19 C 6.855662 5.240282 5.255614 14.236349 3.867901 20 C 6.839791 4.733212 5.278879 13.589981 3.844841 21 C 6.057963 2.198941 1.324467 12.295853 3.606680 22 C 2.315168 6.471097 7.940671 7.774630 4.816469 23 C 7.399787 5.388322 5.502402 14.509177 4.332998 24 C 2.454814 6.710153 8.604976 5.395752 5.557398 25 C 6.398013 1.323694 1.353544 11.752008 4.127461 26 C 3.746092 7.844244 9.621023 4.833156 6.830093 27 C 2.830746 6.577454 8.655317 4.833741 5.641616 28 C 4.880646 8.714279 10.557582 3.511186 7.934370 29 C 4.216398 7.588583 9.681805 3.511445 6.933044 30 C 5.073934 8.604355 10.590230 2.591977 7.984398 31 C 6.468495 9.740221 11.731390 1.163402 9.303275 32 H 3.329303 4.966699 6.102431 10.940444 2.143387 33 H 2.968496 2.734481 4.159903 9.480600 2.160942 34 H 4.072829 3.303541 3.919839 11.137213 2.194398 35 H 2.799439 5.293251 7.178475 9.319647 2.833947 36 H 4.064494 5.510453 6.986906 11.066700 2.768324 37 H 3.257174 6.387241 7.988582 10.134861 3.502389 38 H 3.792935 1.917713 4.052223 9.744423 1.934181 39 H 5.279608 3.545943 4.959990 11.538148 2.710545 40 H 7.586458 6.078216 5.814315 15.074045 4.730549 41 H 7.581761 5.306501 5.862152 14.000335 4.714282 42 H 6.411512 3.228129 2.153177 12.901925 4.016863 43 H 3.359286 7.332887 8.684289 7.746508 5.836401 44 H 7.099333 2.103221 2.150446 11.911885 4.961052 45 H 4.111187 8.215507 9.827840 5.633539 7.108122 46 H 2.449405 5.888989 8.048754 5.652404 4.881225 47 H 5.847215 9.637148 11.398159 3.494346 8.904596 48 H 4.844643 7.766045 9.922894 3.495020 7.271875 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906164 3.070726 0.000000 15 C 1.505906 2.910723 3.876304 2.488113 0.000000 16 C 3.157768 3.105458 1.395974 3.815330 4.491003 17 C 3.574661 3.638371 1.397083 3.634863 4.922783 18 C 3.676225 4.456876 5.914934 4.280837 2.221020 19 C 4.438911 4.407588 2.451918 4.835009 5.829531 20 C 4.749062 4.804741 2.442773 4.687742 6.175807 21 C 4.909974 2.534015 3.634299 6.129021 5.439118 22 C 3.914233 4.585994 6.197328 4.757808 2.438784 23 C 5.074084 5.089171 2.798011 5.178748 6.532361 24 C 4.942830 5.583163 7.054527 5.333762 3.585139 25 C 5.644438 3.478968 4.239380 6.575077 6.147330 26 C 6.174327 6.689041 8.337980 6.625900 4.732209 27 C 5.223852 5.876530 7.086680 5.359289 4.123779 28 C 7.366349 7.826452 9.445886 7.698016 5.979922 29 C 6.586737 7.141744 8.356870 6.634004 5.509477 30 C 7.548960 8.029960 9.459880 7.706695 6.310242 31 C 8.923371 9.354332 10.760388 9.011906 7.720623 32 H 1.094149 2.815044 2.634616 2.149615 2.107374 33 H 2.795882 1.092973 3.466923 4.149977 2.577763 34 H 2.768103 1.089820 2.828876 4.236821 3.133502 35 H 2.167484 4.190846 3.542981 1.090969 2.748194 36 H 2.172177 4.239838 2.696386 1.092975 3.443048 37 H 2.164172 4.703082 4.011799 1.093114 2.718961 38 H 3.222925 2.410448 2.733057 3.787202 3.751536 39 H 3.766755 3.870755 2.131092 3.653873 4.951700 40 H 5.147929 5.092843 3.427755 5.608349 6.468597 41 H 5.633683 5.711342 3.427793 5.397105 7.034014 42 H 5.103212 2.873568 3.943573 6.408224 5.626137 43 H 4.947982 5.465551 7.199424 5.796767 3.498558 44 H 6.490815 4.462014 5.036970 7.289487 6.982585 45 H 6.362579 6.835664 8.595080 6.947587 4.863985 46 H 4.570928 5.312919 6.256298 4.578637 3.716675 47 H 8.305854 8.711075 10.422611 8.681150 6.876337 48 H 7.049106 7.595856 8.616006 6.950723 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647909 6.826218 0.000000 19 C 1.385340 2.783678 8.007025 0.000000 20 C 2.759379 1.391799 8.160936 2.425642 0.000000 21 C 3.781946 4.309111 6.827651 4.543832 4.997746 22 C 6.662649 7.301198 1.373789 8.015516 8.567312 23 C 2.368740 2.386270 8.655424 1.387125 1.386287 24 C 7.925203 7.809787 1.470284 9.276015 9.177976 25 C 4.912269 4.342237 7.250669 5.585236 5.076686 26 C 9.127117 9.158313 2.511244 10.494070 10.524988 27 C 8.141411 7.607235 2.482763 9.440171 8.975470 28 C 10.326653 10.156576 3.780619 11.685530 11.535637 29 C 9.462876 8.776589 3.762792 10.744837 10.134649 30 C 10.483226 9.991344 4.273867 11.805481 11.364385 31 C 11.829902 11.210462 5.702423 13.137632 12.573658 32 H 2.737808 3.858752 4.307634 3.969720 4.826247 33 H 4.140014 4.492558 3.631899 5.471889 5.749150 34 H 2.893264 4.122094 4.798400 4.169406 5.116615 35 H 4.551084 3.846294 4.098314 5.569280 4.994425 36 H 3.348189 3.009694 5.347776 4.130191 3.849006 37 H 4.528238 4.636797 4.297006 5.490233 5.579941 38 H 4.022989 2.899961 4.938812 5.077767 4.220674 39 H 3.352771 1.084097 6.620211 3.867716 2.148209 40 H 2.152984 3.867062 8.657303 1.083441 3.411878 41 H 3.843456 2.165801 8.929848 3.401649 1.084155 42 H 3.715149 4.803183 7.102537 4.405564 5.371490 43 H 7.581432 8.341019 2.220576 8.923344 9.593659 44 H 5.798574 4.892438 7.953235 6.368208 5.533497 45 H 9.240318 9.540993 2.745891 10.611594 10.883471 46 H 7.391775 6.661216 2.670873 8.643287 8.014883 47 H 11.250914 11.180290 4.655777 12.619507 12.558984 48 H 9.811045 8.868326 4.630101 11.037131 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078032 8.854788 0.000000 24 C 7.823343 2.538618 9.812039 0.000000 25 C 2.090996 7.662961 5.632890 7.946777 0.000000 26 C 8.830183 3.025629 11.106180 1.403779 9.024761 27 C 8.032729 3.778118 9.783941 1.403216 7.807677 28 C 9.876218 4.409611 12.213747 2.425954 9.857668 29 C 9.167281 4.960032 11.019374 2.426836 8.751799 30 C 10.034337 5.219199 12.180148 2.803776 9.737728 31 C 11.263176 6.624126 13.451890 4.232350 10.817513 32 H 4.950278 4.211284 4.844324 5.688429 6.038179 33 H 3.198222 3.824900 6.132038 4.663717 3.871285 34 H 2.646806 4.614895 5.108096 6.065242 4.137732 35 H 6.410603 4.871274 5.727733 4.901470 6.527716 36 H 6.153641 5.781504 4.316273 6.398564 6.582293 37 H 7.009717 4.634056 5.932977 5.355693 7.593195 38 H 3.677152 5.671198 5.124528 5.635056 3.138957 39 H 4.687816 7.285990 3.372928 7.434850 4.276850 40 H 5.058146 8.515169 2.162733 9.989944 6.336336 41 H 5.779392 9.439997 2.145523 9.850660 5.539578 42 H 1.081145 6.945145 5.175780 8.212973 3.150613 43 H 7.614997 1.080595 9.826179 2.948847 8.471515 44 H 3.136743 8.480627 6.223373 8.508342 1.081491 45 H 8.948810 2.727890 11.342882 2.165832 9.369446 46 H 7.466573 4.044490 8.888286 2.147339 7.141047 47 H 10.706308 5.068264 13.198810 3.408811 10.746555 48 H 9.521904 5.902193 11.179450 3.409985 8.886595 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141262 8.078493 7.520832 8.394511 33 H 5.708957 5.019800 6.821858 6.254456 7.062714 34 H 7.066267 6.557659 8.293608 7.863497 8.651806 35 H 6.255002 4.669810 7.192715 5.859621 7.028265 36 H 7.706570 6.350970 8.763843 7.593430 8.719471 37 H 6.541233 5.516528 7.632923 6.771387 7.738108 38 H 6.935125 5.328700 7.797735 6.403989 7.570750 39 H 8.812866 7.053862 9.703391 8.130884 9.404703 40 H 11.149463 10.261809 12.389660 11.593919 12.599058 41 H 11.223936 9.516652 12.161619 10.598269 11.881853 42 H 9.152519 8.580068 10.278352 9.770332 10.565356 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583761 8.221449 10.304544 9.045078 10.061122 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794713 0.000000 33 H 8.382477 3.251922 0.000000 34 H 10.014963 2.606390 1.778881 0.000000 35 H 8.269218 3.059450 4.266242 4.749371 0.000000 36 H 9.998189 2.496841 4.716683 4.527056 1.776031 37 H 9.045761 2.473869 4.854802 4.877637 1.774132 38 H 8.740597 4.034337 2.600978 3.460925 3.492637 39 H 10.555176 4.319259 4.530196 4.581162 3.546205 40 H 13.957892 4.494141 6.149624 4.650793 6.438313 41 H 13.028281 5.806218 6.602100 6.116078 5.556487 42 H 11.840020 4.914953 3.580340 2.546722 6.846343 43 H 6.635011 5.143128 4.667265 5.397753 5.926841 44 H 11.044348 6.969117 4.766334 5.189954 7.122252 45 H 4.580836 6.844877 5.868264 7.052294 6.736063 46 H 4.596570 5.573805 4.582272 6.085336 3.783656 47 H 2.676179 8.956408 7.685742 9.113547 8.221469 48 H 2.676178 8.048922 6.775249 8.409759 6.060349 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990149 4.822087 0.000000 39 H 3.171321 4.712102 2.412165 0.000000 40 H 4.931408 6.132877 6.056482 4.951066 0.000000 41 H 4.521577 6.288672 4.768563 2.498569 4.300573 42 H 6.420213 7.187052 4.508457 5.357809 4.701621 43 H 6.815400 5.592362 6.667662 8.347299 9.354806 44 H 7.266320 8.338923 3.662990 4.661175 7.154559 45 H 8.031587 6.781817 7.433672 9.307570 11.178258 46 H 5.501304 4.870231 4.465252 6.052567 9.516681 47 H 9.757924 8.562285 8.810767 10.753840 13.285697 48 H 7.826695 7.162531 6.520167 8.117447 11.943661 41 42 43 44 45 41 H 0.000000 42 H 6.242889 0.000000 43 H 10.485524 7.610379 0.000000 44 H 5.807192 4.167815 9.291452 0.000000 45 H 11.654950 9.148978 2.249733 10.010190 0.000000 46 H 8.508140 8.074455 4.798809 7.531594 4.298448 47 H 13.207350 11.061374 4.700639 11.198985 2.451514 48 H 10.550410 10.211614 6.348173 9.065057 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741236 0.0623015 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3129327127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 690. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 690. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3037 2009. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000000512 -0.000003159 -0.000002067 2 9 0.000000298 -0.000002340 -0.000000720 3 9 -0.000000151 0.000001405 -0.000000230 4 8 -0.000000234 0.000001498 0.000000628 5 7 -0.000000087 -0.000001028 0.000003001 6 7 0.000000115 -0.000000256 -0.000001421 7 7 -0.000000116 0.000000388 0.000003775 8 7 -0.000000092 -0.000001199 0.000005314 9 7 -0.000000311 0.000002400 -0.000000030 10 6 -0.000000062 0.000000107 0.000000060 11 6 0.000000122 -0.000000435 -0.000001695 12 6 0.000000116 -0.000001360 0.000001306 13 6 -0.000000050 0.000000403 0.000000056 14 6 -0.000000028 0.000001116 -0.000002838 15 6 0.000000101 -0.000001034 -0.000001668 16 6 0.000000143 -0.000000735 -0.000000544 17 6 -0.000000219 0.000001993 0.000000391 18 6 0.000000244 -0.000001200 -0.000001401 19 6 0.000000079 -0.000000501 -0.000000493 20 6 -0.000000250 0.000002365 0.000000246 21 6 0.000000097 -0.000001872 0.000003825 22 6 0.000000394 -0.000002777 -0.000001862 23 6 -0.000000179 0.000001068 -0.000000070 24 6 0.000000088 -0.000000426 -0.000001205 25 6 -0.000000218 0.000000293 0.000005088 26 6 0.000000204 -0.000001356 -0.000001277 27 6 -0.000000146 0.000001214 -0.000000665 28 6 0.000000134 -0.000000621 -0.000001000 29 6 -0.000000240 0.000001986 -0.000000470 30 6 -0.000000152 0.000001029 -0.000000546 31 6 -0.000000120 0.000001863 -0.000000302 32 1 0.000000259 -0.000001348 -0.000002128 33 1 0.000000131 -0.000001490 0.000001437 34 1 0.000000275 -0.000002497 0.000000877 35 1 -0.000000159 0.000002069 -0.000002445 36 1 -0.000000070 0.000001574 -0.000002909 37 1 0.000000075 0.000000712 -0.000004104 38 1 -0.000000248 0.000001530 0.000001797 39 1 -0.000000384 0.000002953 0.000000647 40 1 0.000000207 -0.000001458 -0.000000828 41 1 -0.000000460 0.000003566 0.000000525 42 1 0.000000242 -0.000003039 0.000003408 43 1 0.000000550 -0.000003802 -0.000002040 44 1 -0.000000375 0.000001199 0.000006077 45 1 0.000000337 -0.000002665 -0.000001611 46 1 -0.000000203 0.000001938 -0.000000665 47 1 0.000000212 -0.000001340 -0.000001099 48 1 -0.000000382 0.000003267 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 55 DE= -1.00D-10 DEPred=-6.63D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00210 0.00293 0.00332 0.00479 Eigenvalues --- 0.00545 0.00985 0.01229 0.01377 0.01496 Eigenvalues --- 0.01795 0.01802 0.01913 0.02060 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02163 0.02173 Eigenvalues --- 0.02183 0.02188 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02506 0.02680 0.02946 0.03523 0.03827 Eigenvalues --- 0.04746 0.04907 0.05212 0.05586 0.05604 Eigenvalues --- 0.05674 0.05849 0.05961 0.06117 0.06597 Eigenvalues --- 0.07210 0.07983 0.08850 0.09333 0.12349 Eigenvalues --- 0.14144 0.14951 0.15443 0.15919 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16020 0.16028 Eigenvalues --- 0.16061 0.16097 0.16279 0.16517 0.17383 Eigenvalues --- 0.17952 0.18471 0.19712 0.21177 0.22005 Eigenvalues --- 0.22490 0.22789 0.23195 0.23698 0.23994 Eigenvalues --- 0.24103 0.24457 0.24713 0.24952 0.25017 Eigenvalues --- 0.25165 0.25724 0.25858 0.26362 0.26463 Eigenvalues --- 0.27955 0.28621 0.29330 0.30905 0.31760 Eigenvalues --- 0.32373 0.32830 0.33811 0.34437 0.34456 Eigenvalues --- 0.34524 0.34538 0.34788 0.34950 0.35255 Eigenvalues --- 0.35399 0.35419 0.35486 0.35492 0.35524 Eigenvalues --- 0.35558 0.35625 0.35890 0.36049 0.36221 Eigenvalues --- 0.37941 0.41011 0.41792 0.41898 0.42404 Eigenvalues --- 0.42771 0.43388 0.44170 0.45659 0.45902 Eigenvalues --- 0.46551 0.46972 0.47309 0.47527 0.47638 Eigenvalues --- 0.47778 0.48622 0.49698 0.51758 0.52056 Eigenvalues --- 0.52947 0.54389 0.55331 0.56770 0.61069 Eigenvalues --- 0.63232 0.64658 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.12952838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83765 0.16235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30695 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 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0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000043 0.000004 NO Predicted change in Energy=-1.437681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714675 2.562763 2 9 0 -3.569174 -1.142493 1.732034 3 9 0 -7.010383 -1.112135 -1.438022 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130543 2.040725 0.730527 6 7 0 1.550231 -1.017784 0.229948 7 7 0 -1.823189 2.743056 -0.382422 8 7 0 -3.484561 3.761616 0.750803 9 7 0 8.660739 0.930163 -1.670597 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256233 12 6 0 -1.438021 0.801603 1.025490 13 6 0 -3.038199 -0.457648 -0.476212 14 6 0 -0.805341 -2.513852 -0.940625 15 6 0 0.478387 -1.383433 0.866278 16 6 0 -3.968977 -0.907363 0.461953 17 6 0 -3.519363 -0.242669 -1.770085 18 6 0 2.652129 -0.968650 1.055305 19 6 0 -5.304184 -1.134720 0.170926 20 6 0 -4.851019 -0.456767 -2.113534 21 6 0 -3.121958 2.659746 1.390034 22 6 0 2.404191 -1.316182 2.361078 23 6 0 -5.722444 -0.899767 -1.130600 24 6 0 3.948812 -0.565557 0.491510 25 6 0 -2.665481 3.762670 -0.326781 26 6 0 5.113896 -0.523145 1.273414 27 6 0 4.033604 -0.211568 -0.863671 28 6 0 6.325808 -0.139749 0.723524 29 6 0 5.240570 0.173460 -1.425454 30 6 0 6.396669 0.211817 -0.633142 31 6 0 7.644503 0.607721 -1.204979 32 1 0 -1.527095 -2.012021 1.021028 33 1 0 -0.380010 1.026585 1.182291 34 1 0 -1.859184 0.401387 1.947529 35 1 0 -0.152177 -2.100719 -1.710632 36 1 0 -1.796864 -2.678099 -1.370158 37 1 0 -0.403993 -3.479865 -0.623392 38 1 0 -1.072142 1.245318 -1.315344 39 1 0 -2.815610 0.095397 -2.522220 40 1 0 -5.989095 -1.482386 0.935040 41 1 0 -5.210906 -0.286389 -3.121922 42 1 0 -3.535363 2.283130 2.315308 43 1 0 3.087304 -1.361170 3.197151 44 1 0 -2.679765 4.528942 -1.089831 45 1 0 5.081142 -0.792818 2.323723 46 1 0 3.135040 -0.242777 -1.469269 47 1 0 7.219548 -0.111171 1.337567 48 1 0 5.294135 0.445267 -2.474353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611102 4.273458 6.297555 0.000000 5 N 5.076037 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811773 7 N 5.930799 4.755720 6.548569 2.772506 1.351440 8 N 7.156603 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862526 15.805351 9.564616 11.110829 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672705 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260415 9.980051 4.400989 5.660015 19 C 6.536685 2.333962 2.345280 4.868686 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959391 3.843694 6.111042 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140566 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979135 7.641457 11.141176 5.200953 6.618791 25 C 7.072932 5.395925 6.623953 4.017274 2.090252 26 C 4.702433 8.717203 12.437723 6.551460 7.703899 27 C 4.977162 8.087431 11.095519 4.948492 6.753592 28 C 6.077530 9.996663 13.545177 7.479574 8.732949 29 C 6.294672 9.450559 12.318229 6.117493 7.903686 30 C 6.767081 10.331808 13.496286 7.297477 8.827109 31 C 8.191656 11.723304 14.757300 8.524128 10.067334 32 H 2.767173 2.330600 6.076444 3.305038 4.107712 33 H 3.271157 3.895880 7.443252 2.596912 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934451 2.537801 5.198534 36 H 4.784359 3.888800 5.444045 3.110440 5.176052 37 H 3.821333 4.585816 7.064995 3.851770 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866913 3.475089 6.139306 4.881646 2.131621 43 H 2.446121 6.819317 11.113511 6.186141 6.699481 44 H 8.006099 6.396808 7.120199 4.610774 3.131545 45 H 4.433167 8.677577 12.667189 7.033044 7.910477 46 H 4.909699 7.483604 10.182651 4.049315 6.146532 47 H 6.775565 10.845079 14.532610 8.508758 9.613707 48 H 7.118541 9.938457 12.445909 6.288269 8.242729 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254289 0.000000 9 N 7.613533 10.717216 12.703882 0.000000 10 C 3.235756 2.974540 4.501497 10.398820 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453247 1.547258 13 C 4.676121 3.424843 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099543 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317745 4.702920 12.939628 2.577686 17 C 5.504700 3.703669 4.731848 12.236843 2.548754 18 C 1.377609 5.989348 7.754167 6.865815 4.444594 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278863 13.589973 3.844840 21 C 6.058002 2.198941 1.324467 12.295969 3.606674 22 C 2.315168 6.471085 7.940681 7.774630 4.816466 23 C 7.399786 5.388332 5.502389 14.509176 4.332998 24 C 2.454814 6.710191 8.605038 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752115 4.127460 26 C 3.746091 7.844298 9.621110 4.833156 6.830112 27 C 2.830747 6.577494 8.655375 4.833741 5.641629 28 C 4.880645 8.714347 10.557686 3.511186 7.934393 29 C 4.216399 7.588639 9.681884 3.511445 6.933062 30 C 5.073934 8.604424 10.590330 2.591977 7.984420 31 C 6.468495 9.740301 11.731505 1.163402 9.303300 32 H 3.329302 4.966699 6.102424 10.940441 2.143388 33 H 2.968541 2.734477 4.159905 9.480687 2.160942 34 H 4.072867 3.303541 3.919839 11.137290 2.194398 35 H 2.799427 5.293258 7.178469 9.319621 2.833945 36 H 4.064484 5.510465 6.986896 11.066674 2.768327 37 H 3.257149 6.387247 7.988576 10.134808 3.502390 38 H 3.792941 1.917716 4.052220 9.744460 1.934181 39 H 5.279599 3.545945 4.959973 11.538140 2.710545 40 H 7.586465 6.078226 5.814309 15.074063 4.730549 41 H 7.581751 5.306507 5.862134 14.000317 4.714281 42 H 6.411555 3.228129 2.153178 12.902048 4.016855 43 H 3.359285 7.332868 8.684294 7.746506 5.836396 44 H 7.099357 2.103222 2.150446 11.911991 4.961053 45 H 4.111184 8.215560 9.827930 5.633540 7.108140 46 H 2.449407 5.889013 8.048789 5.652404 4.881232 47 H 5.847214 9.637223 11.398277 3.494346 8.904621 48 H 4.844644 7.766101 9.922969 3.495020 7.271891 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574662 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749062 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586001 6.197331 4.757810 2.438785 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644439 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689099 8.337994 6.625878 4.732209 27 C 5.223852 5.876575 7.086683 5.359274 4.123780 28 C 7.366348 7.826517 9.445902 7.697990 5.979922 29 C 6.586737 7.141798 8.356876 6.633985 5.509477 30 C 7.548959 8.030024 9.459892 7.706671 6.310241 31 C 8.923370 9.354402 10.760401 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092844 3.427755 5.608328 6.468605 41 H 5.633683 5.711341 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943555 6.408210 5.626150 43 H 4.947983 5.465552 7.199426 5.796771 3.498559 44 H 6.490816 4.462014 5.036972 7.289491 6.982584 45 H 6.362576 6.835721 8.595096 6.947562 4.863983 46 H 4.570929 5.312951 6.256294 4.578630 3.716676 47 H 8.305852 8.711145 10.422630 8.681122 6.876337 48 H 7.049107 7.595907 8.616009 6.950706 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309095 6.827692 4.543821 4.997729 22 C 6.662663 7.301194 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276026 9.177969 25 C 4.912271 4.342233 7.250692 5.585239 5.076684 26 C 9.127139 9.158314 2.511243 10.494089 10.524988 27 C 8.141419 7.607224 2.482763 9.440174 8.975456 28 C 10.326676 10.156578 3.780618 11.685549 11.535635 29 C 9.462887 8.776581 3.762792 10.744841 10.134635 30 C 10.483244 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969727 4.826258 33 H 4.140014 4.492557 3.631936 5.471890 5.749149 34 H 2.893265 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348165 3.009694 5.347769 4.130163 3.848998 37 H 4.528228 4.636795 4.296988 5.490220 5.579936 38 H 4.022992 2.899963 4.938808 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803161 7.102587 4.405542 5.371465 43 H 7.581447 8.341015 2.220576 8.923362 9.593659 44 H 5.798578 4.892438 7.953252 6.368214 5.533499 45 H 9.240344 9.540997 2.745889 10.611618 10.883474 46 H 7.391776 6.661199 2.670874 8.643281 8.014862 47 H 11.250942 11.180295 4.655776 12.619531 12.558986 48 H 9.811052 8.868315 4.630101 11.037129 10.191566 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823408 2.538618 9.812040 0.000000 25 C 2.090996 7.662956 5.632892 7.946824 0.000000 26 C 8.830271 3.025628 11.106188 1.403779 9.024830 27 C 8.032789 3.778117 9.783933 1.403215 7.807724 28 C 9.876320 4.409611 12.213754 2.425954 9.857753 29 C 9.167359 4.960031 11.019367 2.426836 8.751866 30 C 10.034434 5.219198 12.180148 2.803776 9.737812 31 C 11.263285 6.624126 13.451890 4.232350 10.817611 32 H 4.950269 4.211286 4.844334 5.688427 6.038176 33 H 3.198226 3.824902 6.132039 4.663775 3.871284 34 H 2.646806 4.614914 5.108097 6.065294 4.137732 35 H 6.410598 4.871277 5.727705 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582297 37 H 7.009710 4.634057 5.932966 5.355661 7.593196 38 H 3.677149 5.671177 5.124532 5.635066 3.138957 39 H 4.687800 7.285978 3.372929 7.434838 4.276843 40 H 5.058138 8.515190 2.162733 9.989959 6.336341 41 H 5.779374 9.439993 2.145523 9.850647 5.539575 42 H 1.081145 6.945174 5.175755 8.213046 3.150613 43 H 7.615009 1.080595 9.826189 2.948846 8.471503 44 H 3.136743 8.480617 6.223379 8.508384 1.081491 45 H 8.948901 2.727888 11.342895 2.165831 9.369515 46 H 7.466611 4.044490 8.888271 2.147339 7.141074 47 H 10.706422 5.068263 13.198821 3.408811 10.746650 48 H 9.521976 5.902192 11.179437 3.409985 8.886660 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810522 6.141262 8.078490 7.520831 8.394509 33 H 5.709026 5.019858 6.821936 6.254525 7.062792 34 H 7.066332 6.557706 8.293680 7.863554 8.651874 35 H 6.254982 4.669796 7.192692 5.859603 7.028243 36 H 7.706550 6.350958 8.763820 7.593414 8.719450 37 H 6.541190 5.516499 7.632875 6.771350 7.738063 38 H 6.935142 5.328712 7.797760 6.404010 7.570777 39 H 8.812860 7.053845 9.703384 8.130869 9.404693 40 H 11.149487 10.261814 12.389683 11.593927 12.599075 41 H 11.223929 9.516631 12.161609 10.598246 11.881837 42 H 9.152617 8.580133 10.278464 9.770415 10.565461 43 H 2.917212 4.325199 4.254247 5.325422 5.300692 44 H 9.583824 8.221491 10.304625 9.045142 10.061203 45 H 1.084871 3.405095 2.129867 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382561 3.251913 0.000000 34 H 10.015036 2.606382 1.778881 0.000000 35 H 8.269193 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045711 2.473871 4.854808 4.877635 1.774132 38 H 8.740630 4.034337 2.600975 3.460924 3.492643 39 H 10.555167 4.319269 4.530194 4.581161 3.546192 40 H 13.957909 4.494146 6.149626 4.650795 6.438286 41 H 13.028263 5.806230 6.602099 6.116077 5.556462 42 H 11.840136 4.914939 3.580346 2.546722 6.846333 43 H 6.635009 5.143131 4.667258 5.397769 5.926846 44 H 11.044444 6.969116 4.766332 5.189954 7.122255 45 H 4.580837 6.844872 5.868329 7.052360 6.736042 46 H 4.596570 5.573805 4.582318 6.085371 3.783649 47 H 2.676179 8.956405 7.685824 9.113624 8.221444 48 H 2.676178 8.048921 6.775316 8.409812 6.060332 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171335 4.712105 2.412166 0.000000 40 H 4.931375 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288668 4.768565 2.498569 4.300573 42 H 6.420189 7.187040 4.508453 5.357788 4.701602 43 H 6.815403 5.592367 6.667637 8.347286 9.354831 44 H 7.266329 8.338927 3.662991 4.661171 7.154567 45 H 8.031564 6.781771 7.433688 9.307566 11.178287 46 H 5.501299 4.870215 4.465255 6.052545 9.516679 47 H 9.757898 8.562233 8.810795 10.753837 13.285725 48 H 7.826681 7.162498 6.520189 8.117430 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610406 0.000000 44 H 5.807193 4.167816 9.291433 0.000000 45 H 11.654946 9.149081 2.249731 10.010253 0.000000 46 H 8.508113 8.074498 4.798808 7.531616 4.298447 47 H 13.207343 11.061499 4.700637 11.199076 2.451515 48 H 10.550382 10.211691 6.348171 9.065120 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118429610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3351 2835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000422 -0.000003175 -0.000002213 2 9 0.000000298 -0.000002315 -0.000000818 3 9 -0.000000164 0.000001401 -0.000000199 4 8 -0.000000147 0.000001463 0.000000549 5 7 0.000000107 -0.000001070 0.000002864 6 7 0.000000158 -0.000000201 -0.000001344 7 7 -0.000000135 0.000000323 0.000003727 8 7 -0.000000079 -0.000000972 0.000005261 9 7 -0.000000289 0.000002453 -0.000000043 10 6 -0.000000021 0.000000038 0.000000140 11 6 0.000000036 -0.000000242 -0.000001659 12 6 0.000000133 -0.000001340 0.000001345 13 6 -0.000000051 0.000000467 -0.000000131 14 6 0.000000011 0.000001045 -0.000002883 15 6 0.000000257 -0.000001163 -0.000001513 16 6 0.000000014 -0.000000842 -0.000000212 17 6 -0.000000252 0.000001964 0.000000326 18 6 0.000000124 -0.000001265 -0.000001549 19 6 0.000000166 -0.000000486 -0.000000429 20 6 -0.000000380 0.000002328 0.000000304 21 6 0.000000057 -0.000001863 0.000003817 22 6 0.000000389 -0.000002794 -0.000001856 23 6 -0.000000069 0.000001162 -0.000000280 24 6 0.000000121 -0.000000446 -0.000001115 25 6 -0.000000313 0.000000143 0.000005250 26 6 0.000000230 -0.000001343 -0.000001296 27 6 -0.000000090 0.000001275 -0.000000894 28 6 0.000000067 -0.000000664 -0.000000854 29 6 -0.000000260 0.000001936 -0.000000459 30 6 -0.000000108 0.000001085 -0.000000653 31 6 -0.000000211 0.000001798 -0.000000232 32 1 0.000000236 -0.000001332 -0.000002141 33 1 0.000000112 -0.000001492 0.000001441 34 1 0.000000265 -0.000002519 0.000000903 35 1 -0.000000146 0.000002082 -0.000002456 36 1 -0.000000074 0.000001584 -0.000002896 37 1 0.000000058 0.000000746 -0.000004097 38 1 -0.000000277 0.000001544 0.000001819 39 1 -0.000000378 0.000002940 0.000000651 40 1 0.000000188 -0.000001460 -0.000000819 41 1 -0.000000446 0.000003575 0.000000540 42 1 0.000000226 -0.000003031 0.000003462 43 1 0.000000490 -0.000003812 -0.000001984 44 1 -0.000000369 0.000001178 0.000006087 45 1 0.000000485 -0.000002588 -0.000001625 46 1 -0.000000199 0.000001924 -0.000000614 47 1 0.000000209 -0.000001322 -0.000001077 48 1 -0.000000400 0.000003283 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000037 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 56 DE= 1.18D-11 DEPred=-1.44D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00221 0.00287 0.00334 0.00480 Eigenvalues --- 0.00545 0.00986 0.01222 0.01378 0.01494 Eigenvalues --- 0.01796 0.01809 0.01912 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02163 0.02173 Eigenvalues --- 0.02184 0.02188 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02688 0.02950 0.03527 0.03829 Eigenvalues --- 0.04749 0.04906 0.05215 0.05587 0.05606 Eigenvalues --- 0.05673 0.05862 0.05972 0.06110 0.06595 Eigenvalues --- 0.07189 0.07976 0.08828 0.09345 0.12380 Eigenvalues --- 0.14010 0.14943 0.15364 0.15922 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16021 0.16026 Eigenvalues --- 0.16057 0.16098 0.16266 0.16551 0.17378 Eigenvalues --- 0.17942 0.18497 0.19713 0.21161 0.21990 Eigenvalues --- 0.22481 0.22775 0.23219 0.23699 0.23997 Eigenvalues --- 0.24097 0.24462 0.24713 0.24954 0.25020 Eigenvalues --- 0.25175 0.25714 0.25863 0.26326 0.26489 Eigenvalues --- 0.27966 0.28662 0.29336 0.30805 0.31712 Eigenvalues --- 0.32411 0.32805 0.33741 0.34441 0.34456 Eigenvalues --- 0.34532 0.34540 0.34788 0.34958 0.35250 Eigenvalues --- 0.35399 0.35415 0.35479 0.35497 0.35527 Eigenvalues --- 0.35548 0.35617 0.35885 0.36023 0.36238 Eigenvalues --- 0.37973 0.41056 0.41748 0.41911 0.42401 Eigenvalues --- 0.42760 0.43415 0.44136 0.45463 0.45880 Eigenvalues --- 0.46566 0.46952 0.47305 0.47524 0.47643 Eigenvalues --- 0.47766 0.48622 0.49676 0.51688 0.52112 Eigenvalues --- 0.52972 0.54221 0.55360 0.56828 0.61145 Eigenvalues --- 0.63115 0.64910 1.25916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.65595466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82467407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 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0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000054 0.000004 NO Predicted change in Energy=-9.629675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714693 2.562745 2 9 0 -3.569170 -1.142508 1.732027 3 9 0 -7.010389 -1.112118 -1.438018 4 8 0 -0.873538 0.290051 -1.258589 5 7 0 -2.130541 2.040718 0.730545 6 7 0 1.550232 -1.017788 0.229936 7 7 0 -1.823194 2.743057 -0.382401 8 7 0 -3.484554 3.761612 0.750845 9 7 0 8.660747 0.930151 -1.670591 10 6 0 -1.561270 -0.209901 -0.138849 11 6 0 -0.886745 -1.562356 0.256215 12 6 0 -1.438018 0.801593 1.025495 13 6 0 -3.038201 -0.457644 -0.476215 14 6 0 -0.805342 -2.513843 -0.940652 15 6 0 0.478387 -1.383442 0.866262 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519369 -0.242653 -1.770084 18 6 0 2.652127 -0.968653 1.055295 19 6 0 -5.304184 -1.134719 0.170924 20 6 0 -4.851026 -0.456746 -2.113532 21 6 0 -3.121949 2.659737 1.390064 22 6 0 2.404186 -1.316192 2.361067 23 6 0 -5.722449 -0.899754 -1.130599 24 6 0 3.948811 -0.565557 0.491505 25 6 0 -2.665483 3.762673 -0.326745 26 6 0 5.113873 -0.523044 1.273439 27 6 0 4.033628 -0.211668 -0.863701 28 6 0 6.325787 -0.139651 0.723551 29 6 0 5.240597 0.173356 -1.425480 30 6 0 6.396674 0.211811 -0.633141 31 6 0 7.644510 0.607711 -1.204975 32 1 0 -1.527095 -2.012032 1.021006 33 1 0 -0.380007 1.026574 1.182295 34 1 0 -1.859179 0.401369 1.947531 35 1 0 -0.152175 -2.100704 -1.710654 36 1 0 -1.796865 -2.678083 -1.370188 37 1 0 -0.403996 -3.479860 -0.623428 38 1 0 -1.072147 1.245328 -1.315338 39 1 0 -2.815617 0.095419 -2.522218 40 1 0 -5.989094 -1.482392 0.935036 41 1 0 -5.210916 -0.286359 -3.121917 42 1 0 -3.535348 2.283115 2.315339 43 1 0 3.087299 -1.361190 3.197140 44 1 0 -2.679771 4.528951 -1.089789 45 1 0 5.081099 -0.792627 2.323770 46 1 0 3.135082 -0.242953 -1.469320 47 1 0 7.219509 -0.110994 1.337617 48 1 0 5.294181 0.445083 -2.474399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753039 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076029 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336676 8.722109 3.130624 4.811772 7 N 5.930794 4.755718 6.548564 2.772506 1.351440 8 N 7.156593 5.002027 6.401240 4.786123 2.189804 9 N 9.352697 12.862527 15.805361 9.564626 11.110838 10 C 3.861579 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672697 2.969937 6.386117 2.407770 1.449832 13 C 5.017677 2.372193 4.139042 2.420109 2.919234 14 C 3.916134 4.081975 6.380816 2.822686 5.029222 15 C 1.749959 4.146121 7.839967 3.023784 4.306948 16 C 5.229509 1.352122 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260410 9.980050 4.400990 5.660008 19 C 6.536678 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661238 21 C 5.959380 3.843697 6.111047 4.205488 1.342028 22 C 1.711999 6.008897 10.154256 5.140564 5.872921 23 C 7.497771 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641454 11.141178 5.200956 6.618786 25 C 7.072925 5.395923 6.623950 4.017276 2.090252 26 C 4.702432 8.717183 12.437714 6.551440 7.703839 27 C 4.977164 8.087448 11.095538 4.948529 6.753654 28 C 6.077530 9.996646 13.545171 7.479559 8.732900 29 C 6.294673 9.450574 12.318249 6.117525 7.903744 30 C 6.767082 10.331808 13.496293 7.297485 8.827113 31 C 8.191656 11.723304 14.757309 8.524137 10.067341 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271151 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944295 6.934459 2.537802 5.198535 36 H 4.784361 3.888804 5.444050 3.110435 5.176051 37 H 3.821338 4.585816 7.064997 3.851769 5.940621 38 H 5.208343 4.606877 6.390251 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325148 3.851491 40 H 6.938202 2.570359 2.609891 5.841444 5.229011 41 H 8.360956 5.195103 2.599133 4.755742 5.453940 42 H 5.866899 3.475095 6.139316 4.881649 2.131621 43 H 2.446120 6.819307 11.113506 6.186141 6.699471 44 H 8.006093 6.396805 7.120194 4.610775 3.131544 45 H 4.433168 8.677542 12.667170 7.033007 7.910370 46 H 4.909701 7.483637 10.182681 4.049387 6.146653 47 H 6.775565 10.845053 14.532597 8.508732 9.613627 48 H 7.118543 9.938484 12.445939 6.288321 8.242828 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613534 10.717233 12.703892 0.000000 10 C 3.235757 2.974538 4.501499 10.398826 0.000000 11 C 2.497218 4.452117 5.944570 10.053844 1.562113 12 C 3.587854 2.428952 3.609079 10.453252 1.547258 13 C 4.676123 3.424840 4.416676 11.841364 1.535096 14 C 3.026084 5.383554 7.029984 10.099542 2.553912 15 C 1.299024 4.887169 6.495368 8.873520 2.558837 16 C 5.525186 4.317742 4.702923 12.939633 2.577687 17 C 5.504704 3.703665 4.731853 12.236854 2.548755 18 C 1.377609 5.989345 7.754158 6.865816 4.444592 19 C 6.855667 5.240287 5.255609 14.236368 3.867901 20 C 6.839789 4.733215 5.278868 13.589985 3.844841 21 C 6.057999 2.198941 1.324467 12.295975 3.606676 22 C 2.315168 6.471079 7.940666 7.774630 4.816462 23 C 7.399788 5.388326 5.502394 14.509186 4.332998 24 C 2.454815 6.710192 8.605032 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752131 4.127460 26 C 3.746092 7.844240 9.621036 4.833156 6.830091 27 C 2.830747 6.577569 8.655448 4.833741 5.641657 28 C 4.880647 8.714300 10.557623 3.511186 7.934377 29 C 4.216400 7.588710 9.681955 3.511445 6.933087 30 C 5.073935 8.604435 10.590334 2.591977 7.984424 31 C 6.468496 9.740315 11.731513 1.163402 9.303305 32 H 3.329302 4.966698 6.102426 10.940441 2.143387 33 H 2.968539 2.734479 4.159904 9.480691 2.160942 34 H 4.072864 3.303541 3.919839 11.137291 2.194398 35 H 2.799426 5.293258 7.178474 9.319619 2.833947 36 H 4.064484 5.510460 6.986899 11.066672 2.768325 37 H 3.257151 6.387245 7.988578 10.134807 3.502389 38 H 3.792945 1.917716 4.052223 9.744474 1.934181 39 H 5.279604 3.545942 4.959979 11.538153 2.710545 40 H 7.586465 6.078222 5.814312 15.074067 4.730549 41 H 7.581755 5.306502 5.862140 14.000331 4.714282 42 H 6.411551 3.228129 2.153178 12.902049 4.016858 43 H 3.359286 7.332863 8.684279 7.746507 5.836393 44 H 7.099359 2.103221 2.150446 11.912012 4.961052 45 H 4.111187 8.215453 9.827797 5.633539 7.108103 46 H 2.449407 5.889155 8.048929 5.652403 4.881287 47 H 5.847216 9.637143 11.398172 3.494347 8.904594 48 H 4.844644 7.766219 9.923092 3.495020 7.271933 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574663 3.638369 1.397083 3.634859 4.922781 18 C 3.676224 4.456899 5.914938 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804740 2.442773 4.687735 6.175806 21 C 4.909972 2.534015 3.634291 6.129016 5.439125 22 C 3.914234 4.585990 6.197327 4.757813 2.438784 23 C 5.074084 5.089171 2.798010 5.178735 6.532363 24 C 4.942830 5.583205 7.054536 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174328 6.689052 8.337978 6.625902 4.732210 27 C 5.223853 5.876621 7.086708 5.359250 4.123781 28 C 7.366350 7.826480 9.445890 7.698010 5.979923 29 C 6.586738 7.141839 8.356900 6.633964 5.509478 30 C 7.548961 8.030026 9.459898 7.706671 6.310243 31 C 8.923372 9.354405 10.760408 9.011879 7.720624 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828877 4.236819 3.133514 35 H 2.167484 4.190852 3.542970 1.090969 2.748194 36 H 2.172177 4.239837 2.696378 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718960 38 H 3.222924 2.410448 2.733058 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951696 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633684 5.711341 3.427793 5.397099 7.034012 42 H 5.103208 2.873568 3.943562 6.408214 5.626147 43 H 4.947982 5.465543 7.199422 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362580 6.835638 8.595066 6.947605 4.863985 46 H 4.570928 5.313043 6.256339 4.578577 3.716677 47 H 8.305855 8.711085 10.422608 8.681153 6.876338 48 H 7.049107 7.595977 8.616046 6.950669 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826215 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781941 4.309100 6.827682 4.543825 4.997735 22 C 6.662657 7.301192 1.373789 8.015525 8.567309 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809786 1.470284 9.276025 9.177973 25 C 4.912270 4.342232 7.250687 5.585237 5.076682 26 C 9.127123 9.158303 2.511244 10.494075 10.524979 27 C 8.141439 7.607250 2.482764 9.440192 8.975479 28 C 10.326664 10.156570 3.780619 11.685538 11.535629 29 C 9.462906 8.776606 3.762793 10.744859 10.134659 30 C 10.483248 9.991350 4.273867 11.805497 11.364386 31 C 11.829926 11.210471 5.702423 13.137650 12.573661 32 H 2.737812 3.858761 4.307634 3.969725 4.826257 33 H 4.140014 4.492557 3.631928 5.471890 5.749150 34 H 2.893266 4.122094 4.798430 4.169408 5.116614 35 H 4.551069 3.846281 4.098308 5.569261 4.994408 36 H 3.348169 3.009694 5.347770 4.130169 3.849000 37 H 4.528228 4.636795 4.296994 5.490221 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715138 4.803169 7.102574 4.405552 5.371475 43 H 7.581441 8.341013 2.220576 8.923355 9.593657 44 H 5.798576 4.892436 7.953249 6.368210 5.533495 45 H 9.240314 9.540972 2.745891 10.611592 10.883454 46 H 7.391812 6.661244 2.670874 8.643314 8.014901 47 H 11.250920 11.180278 4.655777 12.619512 12.558972 48 H 9.811083 8.868354 4.630101 11.037158 10.191602 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078023 8.854792 0.000000 24 C 7.823399 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632889 7.946823 0.000000 26 C 8.830201 3.025627 11.106177 1.403779 9.024762 27 C 8.032852 3.778119 9.783953 1.403216 7.807804 28 C 9.876261 4.409610 12.213747 2.425955 9.857697 29 C 9.167419 4.960032 11.019387 2.426837 8.751944 30 C 10.034435 5.219198 12.180155 2.803776 9.737822 31 C 11.263289 6.624126 13.451898 4.232350 10.817625 32 H 4.950271 4.211286 4.844332 5.688428 6.038176 33 H 3.198224 3.824891 6.132038 4.663769 3.871284 34 H 2.646806 4.614901 5.108097 6.065287 4.137732 35 H 6.410601 4.871279 5.727713 4.901456 6.527719 36 H 6.153630 5.781509 4.316256 6.398551 6.582295 37 H 7.009712 4.634065 5.932967 5.355667 7.593195 38 H 3.677151 5.671176 5.124530 5.635070 3.138958 39 H 4.687805 7.285977 3.372928 7.434844 4.276844 40 H 5.058142 8.515183 2.162733 9.989958 6.336338 41 H 5.779380 9.439992 2.145523 9.850653 5.539573 42 H 1.081145 6.945154 5.175765 8.213035 3.150613 43 H 7.614994 1.080595 9.826184 2.948847 8.471495 44 H 3.136743 8.480609 6.223374 8.508384 1.081491 45 H 8.948777 2.727888 11.342873 2.165832 9.369392 46 H 7.466735 4.044492 8.888305 2.147339 7.141223 47 H 10.706327 5.068262 13.198806 3.408811 10.746555 48 H 9.522080 5.902194 11.179469 3.409985 8.886792 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141260 8.078493 7.520829 8.394509 33 H 5.708970 5.019912 6.821892 6.254572 7.062793 34 H 7.066285 6.557745 8.293642 7.863588 8.651873 35 H 6.255005 4.669769 7.192710 5.859579 7.028242 36 H 7.706572 6.350935 8.763838 7.593394 8.719449 37 H 6.541234 5.516459 7.632911 6.771315 7.738064 38 H 6.935110 5.328767 7.797735 6.404061 7.570789 39 H 8.812849 7.053874 9.703378 8.130898 9.404704 40 H 11.149473 10.261830 12.389672 11.593943 12.599077 41 H 11.223922 9.516654 12.161606 10.598271 11.881848 42 H 9.152546 8.580188 10.278403 9.770467 10.565457 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583756 8.221576 10.304568 9.045227 10.061216 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382564 3.251914 0.000000 34 H 10.015037 2.606383 1.778881 0.000000 35 H 8.269191 3.059450 4.266255 4.749374 0.000000 36 H 9.998164 2.496840 4.716687 4.527049 1.776031 37 H 9.045711 2.473870 4.854807 4.877635 1.774132 38 H 8.740643 4.034336 2.600977 3.460925 3.492643 39 H 10.555180 4.319268 4.530194 4.581161 3.546197 40 H 13.957913 4.494146 6.149626 4.650796 6.438293 41 H 13.028277 5.806228 6.602099 6.116078 5.556471 42 H 11.840135 4.914943 3.580343 2.546722 6.846338 43 H 6.635010 5.143130 4.667250 5.397756 5.926847 44 H 11.044462 6.969115 4.766332 5.189953 7.122256 45 H 4.580836 6.844879 5.868231 7.052279 6.736082 46 H 4.596569 5.573801 4.582425 6.085447 3.783588 47 H 2.676179 8.956409 7.685755 9.113566 8.221473 48 H 2.676178 8.048918 6.775393 8.409871 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990160 4.822091 0.000000 39 H 3.171331 4.712105 2.412164 0.000000 40 H 4.931382 6.132863 6.056484 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300572 42 H 6.420196 7.187043 4.508455 5.357796 4.701611 43 H 6.815405 5.592373 6.667637 8.347286 9.354823 44 H 7.266325 8.338926 3.662991 4.661170 7.154563 45 H 8.031603 6.781848 7.433626 9.307542 11.178261 46 H 5.501253 4.870131 4.465363 6.052595 9.516708 47 H 9.757927 8.562288 8.810751 10.753821 13.285706 48 H 7.826645 7.162436 6.520273 8.117473 11.943689 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485518 7.610386 0.000000 44 H 5.807189 4.167815 9.291426 0.000000 45 H 11.654929 9.148957 2.249729 10.010128 0.000000 46 H 8.508151 8.074608 4.798811 7.531774 4.298448 47 H 13.207333 11.061403 4.700636 11.198978 2.451514 48 H 10.550419 10.211784 6.348173 9.065265 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116750904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2311 1074. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000468 -0.000003065 -0.000002029 2 9 0.000000327 -0.000002331 -0.000000670 3 9 -0.000000150 0.000001422 -0.000000217 4 8 -0.000000272 0.000001524 0.000000633 5 7 -0.000000017 -0.000000932 0.000002941 6 7 0.000000011 -0.000000324 -0.000001343 7 7 -0.000000288 0.000000361 0.000003788 8 7 -0.000000141 -0.000001196 0.000005191 9 7 -0.000000326 0.000002412 -0.000000003 10 6 0.000000043 0.000000020 0.000000089 11 6 0.000000133 -0.000000398 -0.000001714 12 6 0.000000116 -0.000001375 0.000001300 13 6 -0.000000001 0.000000412 0.000000086 14 6 -0.000000043 0.000001124 -0.000002800 15 6 0.000000186 -0.000001017 -0.000001771 16 6 0.000000131 -0.000000742 -0.000000566 17 6 -0.000000240 0.000002005 0.000000343 18 6 0.000000270 -0.000001060 -0.000001426 19 6 -0.000000033 -0.000000480 -0.000000607 20 6 -0.000000291 0.000002341 0.000000269 21 6 0.000000141 -0.000001932 0.000003906 22 6 0.000000441 -0.000002899 -0.000001906 23 6 -0.000000115 0.000001048 -0.000000008 24 6 0.000000067 -0.000000452 -0.000001188 25 6 -0.000000070 0.000000325 0.000005092 26 6 0.000000137 -0.000001366 -0.000001333 27 6 -0.000000117 0.000001207 -0.000000626 28 6 0.000000149 -0.000000596 -0.000001132 29 6 -0.000000222 0.000001998 -0.000000426 30 6 -0.000000101 0.000001030 -0.000000469 31 6 -0.000000150 0.000001842 -0.000000320 32 1 0.000000242 -0.000001381 -0.000002120 33 1 0.000000115 -0.000001494 0.000001428 34 1 0.000000264 -0.000002500 0.000000879 35 1 -0.000000160 0.000002068 -0.000002443 36 1 -0.000000091 0.000001554 -0.000002933 37 1 0.000000086 0.000000706 -0.000004119 38 1 -0.000000237 0.000001529 0.000001798 39 1 -0.000000385 0.000002950 0.000000637 40 1 0.000000235 -0.000001450 -0.000000821 41 1 -0.000000439 0.000003570 0.000000536 42 1 0.000000226 -0.000003046 0.000003455 43 1 0.000000558 -0.000003822 -0.000002011 44 1 -0.000000394 0.000001205 0.000006081 45 1 0.000000347 -0.000002681 -0.000001581 46 1 -0.000000223 0.000001953 -0.000000657 47 1 0.000000197 -0.000001342 -0.000001102 48 1 -0.000000382 0.000003274 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 57 DE= 1.64D-11 DEPred=-9.63D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00209 0.00305 0.00341 0.00475 Eigenvalues --- 0.00541 0.00986 0.01223 0.01376 0.01496 Eigenvalues --- 0.01796 0.01803 0.01915 0.02061 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02162 0.02174 Eigenvalues --- 0.02184 0.02188 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02459 Eigenvalues --- 0.02506 0.02684 0.02951 0.03600 0.03824 Eigenvalues --- 0.04746 0.04894 0.05214 0.05591 0.05607 Eigenvalues --- 0.05673 0.05849 0.05987 0.06111 0.06607 Eigenvalues --- 0.07242 0.07933 0.08842 0.09341 0.12343 Eigenvalues --- 0.14225 0.14910 0.15479 0.15919 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16019 0.16026 Eigenvalues --- 0.16074 0.16098 0.16275 0.16544 0.17372 Eigenvalues --- 0.17957 0.18442 0.19706 0.21342 0.22054 Eigenvalues --- 0.22513 0.22781 0.23156 0.23653 0.24020 Eigenvalues --- 0.24102 0.24464 0.24720 0.24955 0.25017 Eigenvalues --- 0.25176 0.25718 0.25867 0.26395 0.26513 Eigenvalues --- 0.27974 0.28644 0.29333 0.30913 0.31762 Eigenvalues --- 0.32346 0.32824 0.33952 0.34442 0.34467 Eigenvalues --- 0.34529 0.34549 0.34787 0.34951 0.35264 Eigenvalues --- 0.35398 0.35418 0.35468 0.35489 0.35523 Eigenvalues --- 0.35564 0.35634 0.35878 0.36060 0.36204 Eigenvalues --- 0.38085 0.41046 0.41861 0.41968 0.42384 Eigenvalues --- 0.42776 0.43373 0.44187 0.45752 0.45880 Eigenvalues --- 0.46563 0.46955 0.47271 0.47530 0.47644 Eigenvalues --- 0.47773 0.48621 0.49737 0.51859 0.51975 Eigenvalues --- 0.52918 0.54379 0.55291 0.56839 0.61067 Eigenvalues --- 0.63209 0.64795 1.25744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.82333049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27231 0.72769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 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0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 -0.00000 0.00001 0.00000 0.00001 3.13901 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11770 0.00000 0.00006 -0.00000 0.00006 -3.11764 D90 0.02425 0.00000 0.00006 -0.00000 0.00006 0.02431 D91 0.02303 0.00000 0.00007 -0.00000 0.00007 0.02309 D92 -3.11821 0.00000 0.00007 -0.00000 0.00007 -3.11815 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 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3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.514279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714701 2.562754 2 9 0 -3.569171 -1.142490 1.732036 3 9 0 -7.010390 -1.112120 -1.438009 4 8 0 -0.873535 0.290033 -1.258595 5 7 0 -2.130531 2.040722 0.730524 6 7 0 1.550229 -1.017790 0.229945 7 7 0 -1.823181 2.743050 -0.382428 8 7 0 -3.484539 3.761620 0.750808 9 7 0 8.660731 0.930189 -1.670586 10 6 0 -1.561268 -0.209906 -0.138850 11 6 0 -0.886747 -1.562360 0.256226 12 6 0 -1.438013 0.801597 1.025485 13 6 0 -3.038200 -0.457649 -0.476213 14 6 0 -0.805346 -2.513857 -0.940633 15 6 0 0.478385 -1.383446 0.866272 16 6 0 -3.968976 -0.907359 0.461956 17 6 0 -3.519368 -0.242669 -1.770084 18 6 0 2.652126 -0.968659 1.055302 19 6 0 -5.304185 -1.134711 0.170934 20 6 0 -4.851026 -0.456761 -2.113529 21 6 0 -3.121938 2.659749 1.390037 22 6 0 2.404188 -1.316202 2.361073 23 6 0 -5.722449 -0.899758 -1.130591 24 6 0 3.948808 -0.565558 0.491511 25 6 0 -2.665467 3.762669 -0.326782 26 6 0 5.113886 -0.523119 1.273423 27 6 0 4.033605 -0.211588 -0.863675 28 6 0 6.325798 -0.139716 0.723535 29 6 0 5.240571 0.173447 -1.425455 30 6 0 6.396664 0.211830 -0.633136 31 6 0 7.644496 0.607741 -1.204970 32 1 0 -1.527099 -2.012028 1.021020 33 1 0 -0.380001 1.026575 1.182283 34 1 0 -1.859174 0.401382 1.947525 35 1 0 -0.152179 -2.100727 -1.710639 36 1 0 -1.796869 -2.678099 -1.370168 37 1 0 -0.404002 -3.479873 -0.623401 38 1 0 -1.072141 1.245310 -1.315351 39 1 0 -2.815615 0.095394 -2.522221 40 1 0 -5.989096 -1.482374 0.935049 41 1 0 -5.210915 -0.286383 -3.121915 42 1 0 -3.535338 2.283137 2.315315 43 1 0 3.087301 -1.361197 3.197146 44 1 0 -2.679752 4.528940 -1.089833 45 1 0 5.081129 -0.792774 2.323736 46 1 0 3.135046 -0.242817 -1.469278 47 1 0 7.219532 -0.111118 1.337584 48 1 0 5.294139 0.445239 -2.474357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611108 4.273459 6.297555 0.000000 5 N 5.076044 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336673 8.722107 3.130620 4.811763 7 N 5.930808 4.755718 6.548566 2.772505 1.351440 8 N 7.156609 5.002026 6.401241 4.786121 2.189804 9 N 9.352698 12.862517 15.805352 9.564610 11.110803 10 C 3.861586 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672711 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916128 4.081977 6.380816 2.822685 5.029222 15 C 1.749960 4.146121 7.839967 3.023786 4.306947 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660024 18 C 2.538004 6.260409 9.980050 4.400990 5.660006 19 C 6.536681 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843697 6.111048 4.205487 1.342028 22 C 1.711999 6.008900 10.154257 5.140570 5.872930 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641450 11.141175 5.200952 6.618775 25 C 7.072940 5.395924 6.623953 4.017274 2.090252 26 C 4.702433 8.717191 12.437719 6.551454 7.703869 27 C 4.977162 8.087428 11.095523 4.948496 6.753587 28 C 6.077531 9.996651 13.545174 7.479567 8.732918 29 C 6.294672 9.450555 12.318233 6.117493 7.903676 30 C 6.767082 10.331799 13.496286 7.297473 8.827087 31 C 8.191656 11.723295 14.757300 8.524123 10.067310 32 H 2.767172 2.330601 6.076441 3.305038 4.107712 33 H 3.271166 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384916 4.944296 6.934459 2.537800 5.198533 36 H 4.784356 3.888807 5.444051 3.110435 5.176052 37 H 3.821327 4.585819 7.064998 3.851769 5.940621 38 H 5.208353 4.606877 6.390252 0.977354 2.436899 39 H 6.469740 4.494320 4.497749 2.325147 3.851492 40 H 6.938204 2.570359 2.609891 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453941 42 H 5.866915 3.475094 6.139315 4.881648 2.131621 43 H 2.446120 6.819310 11.113507 6.186147 6.699481 44 H 8.006107 6.396806 7.120197 4.610773 3.131544 45 H 4.433169 8.677563 12.667183 7.033036 7.910440 46 H 4.909698 7.483605 10.182658 4.049326 6.146542 47 H 6.775566 10.845065 14.532605 8.508749 9.613668 48 H 7.118541 9.938455 12.445916 6.288273 8.242727 6 7 8 9 10 6 N 0.000000 7 N 5.089087 0.000000 8 N 6.961533 2.254290 0.000000 9 N 7.613533 10.717193 12.703848 0.000000 10 C 3.235753 2.974538 4.501498 10.398812 0.000000 11 C 2.497218 4.452117 5.944570 10.053842 1.562113 12 C 3.587846 2.428952 3.609079 10.453227 1.547258 13 C 4.676120 3.424841 4.416676 11.841352 1.535096 14 C 3.026087 5.383554 7.029984 10.099549 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525183 4.317743 4.702922 12.939622 2.577687 17 C 5.504701 3.703667 4.731853 12.236842 2.548755 18 C 1.377609 5.989342 7.754155 6.865815 4.444592 19 C 6.855665 5.240289 5.255609 14.236358 3.867901 20 C 6.839786 4.733217 5.278868 13.589974 3.844841 21 C 6.057990 2.198941 1.324467 12.295937 3.606676 22 C 2.315168 6.471087 7.940677 7.774630 4.816466 23 C 7.399786 5.388328 5.502394 14.509175 4.332998 24 C 2.454814 6.710179 8.605019 5.395752 5.557408 25 C 6.398032 1.323694 1.353544 11.752085 4.127460 26 C 3.746091 7.844272 9.621073 4.833156 6.830103 27 C 2.830746 6.577494 8.655370 4.833741 5.641629 28 C 4.880646 8.714318 10.557646 3.511186 7.934383 29 C 4.216399 7.588633 9.681872 3.511445 6.933060 30 C 5.073934 8.604404 10.590302 2.591977 7.984413 31 C 6.468495 9.740279 11.731473 1.163402 9.303292 32 H 3.329302 4.966698 6.102426 10.940441 2.143387 33 H 2.968528 2.734479 4.159904 9.480663 2.160942 34 H 4.072857 3.303541 3.919839 11.137269 2.194398 35 H 2.799430 5.293256 7.178472 9.319626 2.833946 36 H 4.064487 5.510461 6.986899 11.066680 2.768326 37 H 3.257157 6.387245 7.988578 10.134822 3.502389 38 H 3.792939 1.917715 4.052221 9.744450 1.934181 39 H 5.279601 3.545944 4.959979 11.538140 2.710545 40 H 7.586463 6.078223 5.814312 15.074058 4.730549 41 H 7.581754 5.306505 5.862140 14.000320 4.714281 42 H 6.411542 3.228129 2.153177 12.902014 4.016858 43 H 3.359285 7.332873 8.684291 7.746508 5.836397 44 H 7.099349 2.103221 2.150446 11.911962 4.961052 45 H 4.111186 8.215526 9.827883 5.633539 7.108129 46 H 2.449406 5.889028 8.048801 5.652403 4.881238 47 H 5.847215 9.637187 11.398226 3.494347 8.904609 48 H 4.844643 7.766102 9.922967 3.495020 7.271892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815318 4.491008 17 C 3.574662 3.638370 1.397083 3.634859 4.922781 18 C 3.676224 4.456897 5.914937 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834995 5.829536 20 C 4.749063 4.804741 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634291 6.129015 5.439125 22 C 3.914234 4.585998 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178736 6.532363 24 C 4.942830 5.583196 7.054532 5.333750 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689075 8.337987 6.625888 4.732209 27 C 5.223852 5.876569 7.086685 5.359274 4.123779 28 C 7.366348 7.826493 9.445895 7.698000 5.979922 29 C 6.586736 7.141789 8.356877 6.633986 5.509477 30 C 7.548959 8.030006 9.459888 7.706677 6.310241 31 C 8.923370 9.354383 10.760397 9.011886 7.720623 32 H 1.094149 2.815039 2.634621 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577768 34 H 2.768103 1.089820 2.828876 4.236819 3.133513 35 H 2.167484 4.190850 3.542970 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951696 40 H 5.147928 5.092844 3.427755 5.608333 6.468603 41 H 5.633683 5.711342 3.427793 5.397098 7.034011 42 H 5.103208 2.873568 3.943561 6.408214 5.626147 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362578 6.835692 8.595087 6.947577 4.863985 46 H 4.570927 5.312957 6.256301 4.578622 3.716675 47 H 8.305853 8.711116 10.422620 8.681135 6.876337 48 H 7.049106 7.595904 8.616012 6.950703 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647918 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781940 4.309100 6.827680 4.543825 4.997735 22 C 6.662659 7.301194 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809783 1.470284 9.276022 9.177970 25 C 4.912271 4.342234 7.250684 5.585238 5.076684 26 C 9.127131 9.158311 2.511244 10.494081 10.524985 27 C 8.141419 7.607229 2.482763 9.440175 8.975461 28 C 10.326668 10.156575 3.780619 11.685542 11.535633 29 C 9.462886 8.776585 3.762792 10.744841 10.134640 30 C 10.483239 9.991341 4.273867 11.805489 11.364378 31 C 11.829916 11.210459 5.702423 13.137641 12.573651 32 H 2.737812 3.858760 4.307634 3.969725 4.826255 33 H 4.140014 4.492557 3.631925 5.471890 5.749150 34 H 2.893265 4.122094 4.798428 4.169408 5.116614 35 H 4.551070 3.846280 4.098308 5.569261 4.994407 36 H 3.348171 3.009694 5.347771 4.130170 3.849000 37 H 4.528230 4.636795 4.296994 5.490222 5.579937 38 H 4.022991 2.899962 4.938808 5.077769 4.220675 39 H 3.352771 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715137 4.803168 7.102572 4.405551 5.371474 43 H 7.581443 8.341015 2.220576 8.923357 9.593659 44 H 5.798577 4.892437 7.953246 6.368212 5.533498 45 H 9.240333 9.540991 2.745891 10.611608 10.883470 46 H 7.391780 6.661208 2.670873 8.643286 8.014871 47 H 11.250931 11.180289 4.655777 12.619521 12.558981 48 H 9.811053 8.868321 4.630101 11.037132 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078023 8.854794 0.000000 24 C 7.823388 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632892 7.946809 0.000000 26 C 8.830235 3.025629 11.106183 1.403779 9.024798 27 C 8.032782 3.778118 9.783936 1.403216 7.807723 28 C 9.876281 4.409611 12.213750 2.425954 9.857718 29 C 9.167346 4.960032 11.019370 2.426836 8.751858 30 C 10.034407 5.219198 12.180147 2.803776 9.737789 31 C 11.263255 6.624127 13.451889 4.232350 10.817584 32 H 4.950271 4.211286 4.844331 5.688428 6.038176 33 H 3.198224 3.824900 6.132039 4.663758 3.871284 34 H 2.646807 4.614908 5.108097 6.065279 4.137732 35 H 6.410600 4.871276 5.727713 4.901459 6.527717 36 H 6.153631 5.781505 4.316257 6.398554 6.582295 37 H 7.009712 4.634057 5.932968 5.355671 7.593195 38 H 3.677150 5.671182 5.124530 5.635062 3.138957 39 H 4.687805 7.285980 3.372928 7.434841 4.276845 40 H 5.058142 8.515184 2.162733 9.989955 6.336340 41 H 5.779380 9.439994 2.145523 9.850650 5.539576 42 H 1.081145 6.945164 5.175765 8.213024 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471506 44 H 3.136743 8.480618 6.223377 8.508370 1.081491 45 H 8.948855 2.727890 11.342889 2.165832 9.369474 46 H 7.466620 4.044490 8.888278 2.147339 7.141090 47 H 10.706375 5.068264 13.198815 3.408811 10.746606 48 H 9.521972 5.902193 11.179442 3.409985 8.886661 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708998 5.019851 6.821907 6.254514 7.062771 34 H 7.066307 6.557700 8.293654 7.863544 8.651856 35 H 6.254991 4.669794 7.192700 5.859602 7.028248 36 H 7.706559 6.350956 8.763829 7.593414 8.719455 37 H 6.541210 5.516500 7.632895 6.771354 7.738076 38 H 6.935131 5.328716 7.797747 6.404010 7.570769 39 H 8.812858 7.053852 9.703382 8.130874 9.404694 40 H 11.149479 10.261815 12.389676 11.593926 12.599070 41 H 11.223928 9.516638 12.161609 10.598253 11.881840 42 H 9.152579 8.580124 10.278423 9.770400 10.565431 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583793 8.221491 10.304590 9.045135 10.061180 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382538 3.251915 0.000000 34 H 10.015017 2.606383 1.778881 0.000000 35 H 8.269198 3.059450 4.266253 4.749373 0.000000 36 H 9.998171 2.496840 4.716687 4.527050 1.776031 37 H 9.045725 2.473870 4.854806 4.877635 1.774132 38 H 8.740621 4.034336 2.600977 3.460924 3.492642 39 H 10.555168 4.319266 4.530195 4.581161 3.546196 40 H 13.957904 4.494145 6.149626 4.650795 6.438294 41 H 13.028267 5.806227 6.602099 6.116078 5.556470 42 H 11.840104 4.914943 3.580344 2.546722 6.846337 43 H 6.635011 5.143130 4.667259 5.397764 5.926844 44 H 11.044418 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844876 5.868295 7.052330 6.736055 46 H 4.596569 5.573804 4.582323 6.085374 3.783640 47 H 2.676179 8.956407 7.685790 9.113594 8.221455 48 H 2.676178 8.048920 6.775310 8.409807 6.060329 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990160 4.822091 0.000000 39 H 3.171330 4.712104 2.412165 0.000000 40 H 4.931384 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420197 7.187043 4.508454 5.357795 4.701610 43 H 6.815402 5.592366 6.667644 8.347289 9.354824 44 H 7.266325 8.338925 3.662990 4.661172 7.154565 45 H 8.031578 6.781798 7.433672 9.307562 11.178277 46 H 5.501292 4.870205 4.465270 6.052556 9.516683 47 H 9.757910 8.562257 8.810778 10.753833 13.285715 48 H 7.826677 7.162496 6.520194 8.117437 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485521 7.610397 0.000000 44 H 5.807192 4.167815 9.291437 0.000000 45 H 11.654944 9.149033 2.249733 10.010213 0.000000 46 H 8.508123 8.074504 4.798809 7.531634 4.298448 47 H 13.207341 11.061449 4.700639 11.199032 2.451514 48 H 10.550391 10.211684 6.348172 9.065124 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121214997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000456 -0.000003113 -0.000002083 2 9 0.000000309 -0.000002318 -0.000000766 3 9 -0.000000184 0.000001412 -0.000000218 4 8 -0.000000216 0.000001486 0.000000612 5 7 -0.000000073 -0.000000956 0.000003003 6 7 0.000000036 -0.000000272 -0.000001353 7 7 -0.000000178 0.000000398 0.000003717 8 7 -0.000000085 -0.000001205 0.000005320 9 7 -0.000000300 0.000002416 -0.000000020 10 6 -0.000000001 0.000000055 0.000000092 11 6 0.000000128 -0.000000397 -0.000001702 12 6 0.000000130 -0.000001402 0.000001309 13 6 -0.000000044 0.000000421 0.000000016 14 6 -0.000000029 0.000001109 -0.000002856 15 6 0.000000217 -0.000001038 -0.000001685 16 6 0.000000154 -0.000000776 -0.000000406 17 6 -0.000000254 0.000001997 0.000000341 18 6 0.000000212 -0.000001158 -0.000001486 19 6 0.000000033 -0.000000491 -0.000000520 20 6 -0.000000277 0.000002349 0.000000267 21 6 0.000000062 -0.000001884 0.000003872 22 6 0.000000421 -0.000002839 -0.000001857 23 6 -0.000000109 0.000001085 -0.000000116 24 6 0.000000100 -0.000000444 -0.000001161 25 6 -0.000000153 0.000000265 0.000005074 26 6 0.000000172 -0.000001349 -0.000001286 27 6 -0.000000109 0.000001216 -0.000000724 28 6 0.000000116 -0.000000597 -0.000001017 29 6 -0.000000214 0.000001963 -0.000000453 30 6 -0.000000110 0.000001053 -0.000000568 31 6 -0.000000191 0.000001836 -0.000000286 32 1 0.000000238 -0.000001367 -0.000002125 33 1 0.000000128 -0.000001491 0.000001436 34 1 0.000000268 -0.000002504 0.000000877 35 1 -0.000000166 0.000002065 -0.000002433 36 1 -0.000000081 0.000001569 -0.000002915 37 1 0.000000075 0.000000721 -0.000004107 38 1 -0.000000249 0.000001550 0.000001806 39 1 -0.000000386 0.000002948 0.000000651 40 1 0.000000213 -0.000001460 -0.000000817 41 1 -0.000000448 0.000003571 0.000000540 42 1 0.000000247 -0.000003034 0.000003418 43 1 0.000000544 -0.000003815 -0.000002006 44 1 -0.000000381 0.000001205 0.000006074 45 1 0.000000373 -0.000002635 -0.000001606 46 1 -0.000000213 0.000001922 -0.000000651 47 1 0.000000204 -0.000001322 -0.000001089 48 1 -0.000000385 0.000003254 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 58 DE= -1.73D-11 DEPred=-2.51D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00206 0.00281 0.00327 0.00469 Eigenvalues --- 0.00548 0.00987 0.01219 0.01382 0.01496 Eigenvalues --- 0.01796 0.01811 0.01917 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02163 0.02174 Eigenvalues --- 0.02185 0.02189 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02506 0.02687 0.02952 0.03520 0.03833 Eigenvalues --- 0.04751 0.04910 0.05218 0.05589 0.05609 Eigenvalues --- 0.05675 0.05879 0.05995 0.06104 0.06603 Eigenvalues --- 0.07207 0.07985 0.08811 0.09341 0.12377 Eigenvalues --- 0.13883 0.14951 0.15355 0.15914 0.15999 Eigenvalues --- 0.16003 0.16004 0.16009 0.16019 0.16025 Eigenvalues --- 0.16053 0.16099 0.16252 0.16532 0.17382 Eigenvalues --- 0.17962 0.18511 0.19796 0.21113 0.21958 Eigenvalues --- 0.22470 0.22756 0.23245 0.23722 0.24014 Eigenvalues --- 0.24103 0.24456 0.24721 0.24954 0.25016 Eigenvalues --- 0.25175 0.25729 0.25874 0.26315 0.26533 Eigenvalues --- 0.27974 0.28630 0.29337 0.30672 0.31706 Eigenvalues --- 0.32413 0.32776 0.33737 0.34442 0.34454 Eigenvalues --- 0.34525 0.34535 0.34789 0.34976 0.35243 Eigenvalues --- 0.35399 0.35414 0.35476 0.35500 0.35528 Eigenvalues --- 0.35542 0.35614 0.35888 0.36022 0.36251 Eigenvalues --- 0.37960 0.41092 0.41790 0.41928 0.42399 Eigenvalues --- 0.42751 0.43403 0.44122 0.45356 0.45866 Eigenvalues --- 0.46569 0.46962 0.47293 0.47519 0.47641 Eigenvalues --- 0.47748 0.48613 0.49692 0.51695 0.52085 Eigenvalues --- 0.52935 0.54117 0.55392 0.56819 0.61215 Eigenvalues --- 0.63005 0.64833 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.13603233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57005 0.42995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -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 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.113136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714664 2.562758 2 9 0 -3.569175 -1.142508 1.732026 3 9 0 -7.010380 -1.112135 -1.438034 4 8 0 -0.873535 0.290057 -1.258580 5 7 0 -2.130554 2.040723 0.730545 6 7 0 1.550234 -1.017782 0.229942 7 7 0 -1.823201 2.743063 -0.382398 8 7 0 -3.484579 3.761607 0.750832 9 7 0 8.660753 0.930124 -1.670606 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256226 12 6 0 -1.438027 0.801601 1.025500 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513838 -0.940638 15 6 0 0.478389 -1.383429 0.866272 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519362 -0.242656 -1.770085 18 6 0 2.652131 -0.968644 1.055300 19 6 0 -5.304182 -1.134728 0.170916 20 6 0 -4.851017 -0.456755 -2.113538 21 6 0 -3.121972 2.659734 1.390055 22 6 0 2.404190 -1.316171 2.361075 23 6 0 -5.722442 -0.899766 -1.130609 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665497 3.762673 -0.326750 26 6 0 5.113887 -0.523087 1.273426 27 6 0 4.033622 -0.211630 -0.863691 28 6 0 6.325802 -0.139701 0.723534 29 6 0 5.240591 0.173388 -1.425475 30 6 0 6.396678 0.211799 -0.633148 31 6 0 7.644515 0.607692 -1.204987 32 1 0 -1.527091 -2.012022 1.021018 33 1 0 -0.380018 1.026586 1.182305 34 1 0 -1.859191 0.401376 1.947535 35 1 0 -0.152174 -2.100700 -1.710643 36 1 0 -1.796860 -2.678085 -1.370172 37 1 0 -0.403986 -3.479852 -0.623411 38 1 0 -1.072146 1.245334 -1.315330 39 1 0 -2.815609 0.095419 -2.522217 40 1 0 -5.989094 -1.482403 0.935026 41 1 0 -5.210903 -0.286370 -3.121925 42 1 0 -3.535378 2.283110 2.315325 43 1 0 3.087303 -1.361160 3.197148 44 1 0 -2.679783 4.528951 -1.089794 45 1 0 5.081121 -0.792704 2.323748 46 1 0 3.135068 -0.242882 -1.469301 47 1 0 7.219532 -0.111079 1.337589 48 1 0 5.294168 0.445144 -2.474386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130623 4.811783 7 N 5.930787 4.755720 6.548568 2.772507 1.351440 8 N 7.156590 5.002024 6.401231 4.786120 2.189804 9 N 9.352697 12.862536 15.805357 9.564628 11.110862 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969937 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260418 9.980051 4.400988 5.660020 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843694 6.111039 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140560 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200956 6.618803 25 C 7.072920 5.395924 6.623950 4.017275 2.090252 26 C 4.702432 8.717199 12.437718 6.551449 7.703880 27 C 4.977163 8.087447 11.095529 4.948517 6.753647 28 C 6.077530 9.996662 13.545174 7.479567 8.732940 29 C 6.294672 9.450575 12.318239 6.117517 7.903742 30 C 6.767081 10.331816 13.496290 7.297486 8.827135 31 C 8.191656 11.723314 14.757305 8.524139 10.067364 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271144 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934448 2.537803 5.198535 36 H 4.784363 3.888795 5.444042 3.110443 5.176052 37 H 3.821342 4.585813 7.064994 3.851771 5.940621 38 H 5.208335 4.606878 6.390253 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475088 6.139302 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186136 6.699475 44 H 8.006086 6.396807 7.120196 4.610774 3.131544 45 H 4.433167 8.677564 12.667180 7.033021 7.910427 46 H 4.909700 7.483628 10.182666 4.049361 6.146620 47 H 6.775564 10.845073 14.532604 8.508745 9.613680 48 H 7.118542 9.938480 12.445924 6.288306 8.242812 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613534 10.717253 12.703927 0.000000 10 C 3.235760 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587865 2.428952 3.609079 10.453271 1.547258 13 C 4.676124 3.424842 4.416670 11.841366 1.535096 14 C 3.026080 5.383557 7.029981 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525188 4.317745 4.702918 12.939638 2.577686 17 C 5.504702 3.703668 4.731845 12.236851 2.548755 18 C 1.377609 5.989352 7.754172 6.865815 4.444595 19 C 6.855668 5.240291 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278858 13.589980 3.844840 21 C 6.058012 2.198941 1.324467 12.296008 3.606674 22 C 2.315168 6.471079 7.940675 7.774630 4.816463 23 C 7.399787 5.388330 5.502386 14.509183 4.332998 24 C 2.454815 6.710203 8.605053 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752158 4.127460 26 C 3.746092 7.844277 9.621088 4.833157 6.830104 27 C 2.830747 6.577555 8.655441 4.833741 5.641651 28 C 4.880646 8.714336 10.557676 3.511186 7.934389 29 C 4.216400 7.588702 9.681954 3.511445 6.933084 30 C 5.073935 8.604452 10.590363 2.591977 7.984429 31 C 6.468496 9.740334 11.731545 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480714 2.160943 34 H 4.072876 3.303541 3.919839 11.137313 2.194398 35 H 2.799424 5.293260 7.178469 9.319612 2.833946 36 H 4.064481 5.510466 6.986894 11.066666 2.768327 37 H 3.257143 6.387247 7.988575 10.134791 3.502390 38 H 3.792946 1.917716 4.052220 9.744481 1.934181 39 H 5.279601 3.545943 4.959970 11.538148 2.710545 40 H 7.586467 6.078226 5.814307 15.074071 4.730549 41 H 7.581752 5.306505 5.862129 14.000323 4.714281 42 H 6.411564 3.228129 2.153178 12.902086 4.016854 43 H 3.359286 7.332860 8.684287 7.746506 5.836393 44 H 7.099366 2.103221 2.150446 11.912038 4.961053 45 H 4.111186 8.215506 9.827871 5.633539 7.108121 46 H 2.449407 5.889113 8.048891 5.652403 4.881270 47 H 5.847215 9.637193 11.398244 3.494347 8.904611 48 H 4.844645 7.766195 9.923072 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583220 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689085 8.337988 6.625887 4.732209 27 C 5.223853 5.876617 7.086700 5.359254 4.123780 28 C 7.366349 7.826512 9.445899 7.697996 5.979922 29 C 6.586737 7.141840 8.356894 6.633966 5.509478 30 C 7.548960 8.030044 9.459899 7.706664 6.310242 31 C 8.923371 9.354424 10.760410 9.011871 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362577 6.835683 8.595081 6.947583 4.863983 46 H 4.570929 5.313020 6.256323 4.578594 3.716677 47 H 8.305853 8.711126 10.422621 8.681134 6.876337 48 H 7.049107 7.595967 8.616035 6.950677 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309092 6.827698 4.543819 4.997726 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177971 25 C 4.912270 4.342230 7.250696 5.585237 5.076680 26 C 9.127134 9.158308 2.511243 10.494084 10.524982 27 C 8.141434 7.607239 2.482764 9.440186 8.975468 28 C 10.326674 10.156574 3.780618 11.685547 11.535631 29 C 9.462903 8.776596 3.762792 10.744854 10.134647 30 C 10.483252 9.991347 4.273867 11.805499 11.364382 31 C 11.829930 11.210467 5.702423 13.137652 12.573656 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528226 4.636796 4.296986 5.490218 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803158 7.102593 4.405540 5.371461 43 H 7.581447 8.341012 2.220576 8.923361 9.593658 44 H 5.798577 4.892435 7.953256 6.368212 5.533495 45 H 9.240331 9.540982 2.745890 10.611607 10.883462 46 H 7.391800 6.661225 2.670874 8.643301 8.014882 47 H 11.250935 11.180286 4.655776 12.619525 12.558978 48 H 9.811074 8.868338 4.630101 11.037148 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823422 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632889 7.946838 0.000000 26 C 8.830251 3.025627 11.106183 1.403779 9.024806 27 C 8.032848 3.778118 9.783944 1.403215 7.807791 28 C 9.876312 4.409610 12.213752 2.425955 9.857742 29 C 9.167421 4.960032 11.019379 2.426836 8.751937 30 C 10.034463 5.219198 12.180153 2.803776 9.737844 31 C 11.263320 6.624126 13.451896 4.232350 10.817650 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663788 3.871284 34 H 2.646806 4.614911 5.108097 6.065304 4.137732 35 H 6.410597 4.871280 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634061 5.932965 5.355655 7.593196 38 H 3.677149 5.671171 5.124532 5.635071 3.138958 39 H 4.687797 7.285975 3.372928 7.434840 4.276840 40 H 5.058136 8.515190 2.162733 9.989963 6.336340 41 H 5.779370 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945170 5.175752 8.213060 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471496 44 H 3.136743 8.480610 6.223376 8.508397 1.081491 45 H 8.948847 2.727887 11.342884 2.165832 9.369456 46 H 7.466703 4.044492 8.888290 2.147339 7.141180 47 H 10.706394 5.068262 13.198815 3.408811 10.746617 48 H 9.522066 5.902193 11.179455 3.409985 8.886766 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709009 5.019910 6.821929 6.254575 7.062815 34 H 7.066319 6.557745 8.293675 7.863592 8.651892 35 H 6.254992 4.669775 7.192698 5.859583 7.028237 36 H 7.706559 6.350940 8.763825 7.593397 8.719444 37 H 6.541206 5.516464 7.632884 6.771316 7.738050 38 H 6.935126 5.328751 7.797751 6.404050 7.570793 39 H 8.812852 7.053861 9.703379 8.130885 9.404699 40 H 11.149484 10.261826 12.389682 11.593939 12.599081 41 H 11.223923 9.516641 12.161605 10.598258 11.881841 42 H 9.152599 8.580188 10.278457 9.770473 10.565489 43 H 2.917211 4.325200 4.254246 5.325423 5.300692 44 H 9.583799 8.221560 10.304612 9.045217 10.061237 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382587 3.251912 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266260 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527046 1.776031 37 H 9.045696 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319271 4.530194 4.581161 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438283 41 H 13.028268 5.806232 6.602098 6.116077 5.556461 42 H 11.840170 4.914937 3.580347 2.546722 6.846332 43 H 6.635009 5.143131 4.667252 5.397765 5.926849 44 H 11.044486 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844875 5.868284 7.052325 6.736063 46 H 4.596569 5.573803 4.582400 6.085430 3.783608 47 H 2.676179 8.956406 7.685802 9.113608 8.221457 48 H 2.676178 8.048919 6.775385 8.409866 6.060302 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931370 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357786 4.701599 43 H 6.815405 5.592372 6.667630 8.347283 9.354831 44 H 7.266329 8.338927 3.662991 4.661168 7.154566 45 H 8.031583 6.781807 7.433653 9.307550 11.178278 46 H 5.501268 4.870155 4.465327 6.052572 9.516697 47 H 9.757910 8.562253 8.810775 10.753827 13.285720 48 H 7.826654 7.162448 6.520251 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807188 4.167815 9.291424 0.000000 45 H 11.654935 9.149030 2.249729 10.010191 0.000000 46 H 8.508131 8.074582 4.798810 7.531727 4.298448 47 H 13.207335 11.061473 4.700636 11.199040 2.451514 48 H 10.550400 10.211774 6.348172 9.065234 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114838795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2541 997. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000453 -0.000003167 -0.000002142 2 9 0.000000299 -0.000002326 -0.000000769 3 9 -0.000000156 0.000001408 -0.000000207 4 8 -0.000000183 0.000001470 0.000000585 5 7 0.000000132 -0.000001108 0.000002879 6 7 0.000000128 -0.000000187 -0.000001358 7 7 -0.000000219 0.000000351 0.000003808 8 7 -0.000000042 -0.000000988 0.000005173 9 7 -0.000000273 0.000002459 -0.000000039 10 6 -0.000000011 0.000000057 0.000000111 11 6 0.000000070 -0.000000331 -0.000001658 12 6 0.000000104 -0.000001323 0.000001331 13 6 -0.000000055 0.000000432 -0.000000049 14 6 -0.000000013 0.000001077 -0.000002862 15 6 0.000000194 -0.000001110 -0.000001600 16 6 0.000000047 -0.000000798 -0.000000365 17 6 -0.000000243 0.000001977 0.000000347 18 6 0.000000179 -0.000001262 -0.000001487 19 6 0.000000129 -0.000000481 -0.000000460 20 6 -0.000000339 0.000002333 0.000000287 21 6 0.000000081 -0.000001890 0.000003824 22 6 0.000000406 -0.000002780 -0.000001864 23 6 -0.000000109 0.000001124 -0.000000193 24 6 0.000000087 -0.000000450 -0.000001147 25 6 -0.000000304 0.000000231 0.000005197 26 6 0.000000242 -0.000001349 -0.000001290 27 6 -0.000000108 0.000001252 -0.000000803 28 6 0.000000113 -0.000000635 -0.000000973 29 6 -0.000000225 0.000001973 -0.000000440 30 6 -0.000000079 0.000001070 -0.000000585 31 6 -0.000000271 0.000001781 -0.000000231 32 1 0.000000252 -0.000001344 -0.000002143 33 1 0.000000121 -0.000001494 0.000001438 34 1 0.000000269 -0.000002512 0.000000895 35 1 -0.000000146 0.000002077 -0.000002459 36 1 -0.000000076 0.000001581 -0.000002904 37 1 0.000000067 0.000000729 -0.000004100 38 1 -0.000000264 0.000001536 0.000001806 39 1 -0.000000374 0.000002941 0.000000647 40 1 0.000000199 -0.000001456 -0.000000820 41 1 -0.000000447 0.000003570 0.000000533 42 1 0.000000221 -0.000003048 0.000003485 43 1 0.000000502 -0.000003811 -0.000002015 44 1 -0.000000373 0.000001172 0.000006096 45 1 0.000000427 -0.000002630 -0.000001619 46 1 -0.000000210 0.000001933 -0.000000635 47 1 0.000000193 -0.000001336 -0.000001090 48 1 -0.000000399 0.000003282 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000023 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 59 DE= 1.32D-11 DEPred=-1.11D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00220 0.00316 0.00348 0.00478 Eigenvalues --- 0.00542 0.00984 0.01221 0.01380 0.01497 Eigenvalues --- 0.01799 0.01811 0.01915 0.02060 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02184 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02690 0.02955 0.03561 0.03824 Eigenvalues --- 0.04750 0.04899 0.05217 0.05591 0.05611 Eigenvalues --- 0.05672 0.05858 0.06013 0.06107 0.06612 Eigenvalues --- 0.07208 0.07943 0.08841 0.09344 0.12364 Eigenvalues --- 0.14145 0.14937 0.15437 0.15918 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16017 0.16026 Eigenvalues --- 0.16066 0.16099 0.16273 0.16529 0.17384 Eigenvalues --- 0.17969 0.18474 0.19738 0.21282 0.22027 Eigenvalues --- 0.22503 0.22767 0.23185 0.23675 0.24009 Eigenvalues --- 0.24106 0.24459 0.24721 0.24955 0.25017 Eigenvalues --- 0.25184 0.25720 0.25883 0.26396 0.26541 Eigenvalues --- 0.27989 0.28629 0.29333 0.31017 0.31680 Eigenvalues --- 0.32388 0.32842 0.33792 0.34443 0.34455 Eigenvalues --- 0.34524 0.34539 0.34788 0.34939 0.35253 Eigenvalues --- 0.35399 0.35417 0.35464 0.35491 0.35524 Eigenvalues --- 0.35558 0.35624 0.35876 0.36047 0.36176 Eigenvalues --- 0.38109 0.41066 0.41847 0.41956 0.42375 Eigenvalues --- 0.42784 0.43397 0.44175 0.45606 0.45859 Eigenvalues --- 0.46566 0.46941 0.47274 0.47530 0.47646 Eigenvalues --- 0.47761 0.48614 0.49767 0.51826 0.51982 Eigenvalues --- 0.52939 0.54197 0.55315 0.56842 0.61162 Eigenvalues --- 0.63108 0.64718 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.68221167D-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: 0.61283 0.38717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.622110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562756 2 9 0 -3.569173 -1.142500 1.732031 3 9 0 -7.010384 -1.112128 -1.438023 4 8 0 -0.873535 0.290046 -1.258587 5 7 0 -2.130543 2.040722 0.730536 6 7 0 1.550232 -1.017786 0.229944 7 7 0 -1.823191 2.743057 -0.382411 8 7 0 -3.484560 3.761613 0.750822 9 7 0 8.660742 0.930154 -1.670598 10 6 0 -1.561269 -0.209900 -0.138846 11 6 0 -0.886744 -1.562354 0.256226 12 6 0 -1.438021 0.801599 1.025494 13 6 0 -3.038200 -0.457646 -0.476213 14 6 0 -0.805341 -2.513847 -0.940636 15 6 0 0.478387 -1.383437 0.866272 16 6 0 -3.968977 -0.907365 0.461950 17 6 0 -3.519365 -0.242661 -1.770084 18 6 0 2.652129 -0.968651 1.055301 19 6 0 -5.304184 -1.134721 0.170924 20 6 0 -4.851021 -0.456757 -2.113534 21 6 0 -3.121956 2.659741 1.390047 22 6 0 2.404189 -1.316186 2.361074 23 6 0 -5.722445 -0.899762 -1.130601 24 6 0 3.948812 -0.565556 0.491508 25 6 0 -2.665482 3.762671 -0.326764 26 6 0 5.113886 -0.523099 1.273425 27 6 0 4.033614 -0.211613 -0.863685 28 6 0 6.325799 -0.139705 0.723535 29 6 0 5.240582 0.173413 -1.425466 30 6 0 6.396671 0.211813 -0.633143 31 6 0 7.644506 0.607714 -1.204980 32 1 0 -1.527095 -2.012025 1.021019 33 1 0 -0.380010 1.026580 1.182295 34 1 0 -1.859183 0.401379 1.947531 35 1 0 -0.152176 -2.100712 -1.710641 36 1 0 -1.796864 -2.678092 -1.370170 37 1 0 -0.403993 -3.479862 -0.623407 38 1 0 -1.072144 1.245323 -1.315339 39 1 0 -2.815611 0.095408 -2.522219 40 1 0 -5.989095 -1.482390 0.935036 41 1 0 -5.210908 -0.286375 -3.121921 42 1 0 -3.535359 2.283122 2.315321 43 1 0 3.087302 -1.361178 3.197147 44 1 0 -2.679768 4.528946 -1.089811 45 1 0 5.081124 -0.792731 2.323744 46 1 0 3.135058 -0.242856 -1.469292 47 1 0 7.219531 -0.111092 1.337587 48 1 0 5.294155 0.445183 -2.474374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076034 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130622 4.811773 7 N 5.930797 4.755720 6.548568 2.772506 1.351440 8 N 7.156599 5.002026 6.401237 4.786121 2.189804 9 N 9.352697 12.862527 15.805354 9.564619 11.110834 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672701 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660013 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959387 3.843696 6.111043 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140564 5.872928 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141176 5.200953 6.618789 25 C 7.072929 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717196 12.437718 6.551451 7.703873 27 C 4.977163 8.087439 11.095526 4.948508 6.753620 28 C 6.077531 9.996657 13.545174 7.479566 8.732928 29 C 6.294672 9.450566 12.318236 6.117506 7.903712 30 C 6.767082 10.331809 13.496288 7.297479 8.827112 31 C 8.191656 11.723305 14.757302 8.524131 10.067339 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271154 3.895880 7.443252 2.596913 2.072905 34 H 3.416395 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934453 2.537801 5.198534 36 H 4.784360 3.888801 5.444046 3.110439 5.176052 37 H 3.821335 4.585816 7.064996 3.851769 5.940621 38 H 5.208343 4.606878 6.390252 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866908 3.475092 6.139309 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186140 6.699477 44 H 8.006096 6.396807 7.120197 4.610774 3.131544 45 H 4.433168 8.677563 12.667181 7.033027 7.910430 46 H 4.909699 7.483618 10.182662 4.049346 6.146586 47 H 6.775565 10.845069 14.532604 8.508745 9.613672 48 H 7.118542 9.938469 12.445920 6.288291 8.242774 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717224 12.703889 0.000000 10 C 3.235757 2.974539 4.501497 10.398822 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453251 1.547258 13 C 4.676122 3.424842 4.416673 11.841359 1.535096 14 C 3.026083 5.383556 7.029982 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317744 4.702921 12.939630 2.577687 17 C 5.504701 3.703667 4.731849 12.236846 2.548755 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855667 5.240291 5.255606 14.236364 3.867901 20 C 6.839786 4.733218 5.278863 13.589976 3.844841 21 C 6.058002 2.198941 1.324467 12.295975 3.606675 22 C 2.315168 6.471082 7.940675 7.774630 4.816464 23 C 7.399786 5.388330 5.502390 14.509179 4.332998 24 C 2.454814 6.710191 8.605037 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752123 4.127460 26 C 3.746092 7.844272 9.621079 4.833156 6.830103 27 C 2.830747 6.577527 8.655409 4.833741 5.641641 28 C 4.880646 8.714326 10.557660 3.511186 7.934386 29 C 4.216399 7.588671 9.681917 3.511445 6.933073 30 C 5.073934 8.604429 10.590334 2.591977 7.984422 31 C 6.468495 9.740307 11.731511 1.163402 9.303302 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968542 2.734478 4.159905 9.480691 2.160943 34 H 4.072867 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510464 6.986897 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792943 1.917716 4.052220 9.744466 1.934181 39 H 5.279601 3.545944 4.959974 11.538143 2.710545 40 H 7.586465 6.078225 5.814310 15.074065 4.730549 41 H 7.581752 5.306505 5.862134 14.000320 4.714281 42 H 6.411554 3.228129 2.153178 12.902053 4.016856 43 H 3.359285 7.332865 8.684288 7.746507 5.836394 44 H 7.099358 2.103221 2.150446 11.912002 4.961052 45 H 4.111186 8.215512 9.827873 5.633539 7.108124 46 H 2.449406 5.889076 8.048852 5.652403 4.881256 47 H 5.847215 9.637187 11.398232 3.494347 8.904609 48 H 4.844644 7.766154 9.923025 3.495020 7.271909 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942830 5.583209 7.054535 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689079 8.337987 6.625888 4.732209 27 C 5.223852 5.876596 7.086693 5.359262 4.123780 28 C 7.366348 7.826502 9.445896 7.697998 5.979922 29 C 6.586737 7.141817 8.356886 6.633974 5.509477 30 C 7.548959 8.030026 9.459894 7.706670 6.310242 31 C 8.923371 9.354405 10.760404 9.011878 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835685 8.595084 6.947581 4.863984 46 H 4.570928 5.312993 6.256313 4.578605 3.716676 47 H 8.305853 8.711120 10.422620 8.681135 6.876337 48 H 7.049106 7.595939 8.616025 6.950688 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309096 6.827689 4.543822 4.997731 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276026 9.177970 25 C 4.912271 4.342232 7.250690 5.585238 5.076682 26 C 9.127132 9.158308 2.511244 10.494083 10.524983 27 C 8.141427 7.607234 2.482764 9.440181 8.975465 28 C 10.326671 10.156574 3.780619 11.685544 11.535631 29 C 9.462895 8.776590 3.762792 10.744848 10.134644 30 C 10.483246 9.991344 4.273867 11.805494 11.364380 31 C 11.829924 11.210463 5.702423 13.137647 12.573653 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893266 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803163 7.102583 4.405545 5.371467 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798577 4.892436 7.953251 6.368213 5.533497 45 H 9.240332 9.540986 2.745890 10.611607 10.883465 46 H 7.391791 6.661217 2.670874 8.643294 8.014877 47 H 11.250933 11.180287 4.655777 12.619523 12.558979 48 H 9.811065 8.868330 4.630101 11.037141 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078019 8.854795 0.000000 24 C 7.823406 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632891 7.946824 0.000000 26 C 8.830242 3.025628 11.106183 1.403779 9.024800 27 C 8.032818 3.778118 9.783941 1.403216 7.807760 28 C 9.876296 4.409611 12.213750 2.425955 9.857729 29 C 9.167387 4.960032 11.019374 2.426836 8.751901 30 C 10.034437 5.219198 12.180150 2.803776 9.737818 31 C 11.263289 6.624126 13.451892 4.232350 10.817619 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824897 6.132039 4.663774 3.871284 34 H 2.646806 4.614910 5.108097 6.065293 4.137732 35 H 6.410599 4.871278 5.727707 4.901455 6.527717 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009711 4.634060 5.932966 5.355663 7.593195 38 H 3.677149 5.671176 5.124531 5.635067 3.138957 39 H 4.687801 7.285977 3.372928 7.434840 4.276842 40 H 5.058139 8.515188 2.162733 9.989959 6.336341 41 H 5.779375 9.439992 2.145523 9.850649 5.539573 42 H 1.081145 6.945167 5.175758 8.213043 3.150613 43 H 7.615004 1.080595 9.826187 2.948847 8.471500 44 H 3.136743 8.480613 6.223377 8.508384 1.081491 45 H 8.948848 2.727889 11.342886 2.165832 9.369461 46 H 7.466667 4.044491 8.888284 2.147339 7.141141 47 H 10.706382 5.068263 13.198814 3.408811 10.746608 48 H 9.522024 5.902193 11.179449 3.409985 8.886719 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520830 8.394509 33 H 5.709002 5.019884 6.821918 6.254548 7.062795 34 H 7.066313 6.557725 8.293665 7.863571 8.651876 35 H 6.254992 4.669783 7.192699 5.859591 7.028241 36 H 7.706559 6.350947 8.763827 7.593404 8.719449 37 H 6.541209 5.516479 7.632890 6.771332 7.738062 38 H 6.935127 5.328735 7.797748 6.404032 7.570782 39 H 8.812854 7.053856 9.703380 8.130879 9.404696 40 H 11.149481 10.261821 12.389679 11.593933 12.599076 41 H 11.223925 9.516639 12.161606 10.598255 11.881839 42 H 9.152588 8.580160 10.278440 9.770440 10.565462 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221529 10.304599 9.045180 10.061209 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251913 0.000000 34 H 10.015039 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266257 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854807 4.877635 1.774132 38 H 8.740635 4.034336 2.600976 3.460924 3.492643 39 H 10.555171 4.319269 4.530194 4.581161 3.546194 40 H 13.957911 4.494146 6.149626 4.650796 6.438288 41 H 13.028267 5.806230 6.602099 6.116078 5.556465 42 H 11.840139 4.914940 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667255 5.397765 5.926847 44 H 11.044453 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868286 7.052326 6.736060 46 H 4.596569 5.573803 4.582367 6.085406 3.783621 47 H 2.676179 8.956407 7.685794 9.113600 8.221457 48 H 2.676178 8.048919 6.775352 8.409840 6.060313 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187041 4.508453 5.357790 4.701605 43 H 6.815404 5.592369 6.667636 8.347285 9.354828 44 H 7.266328 8.338926 3.662990 4.661170 7.154566 45 H 8.031582 6.781805 7.433660 9.307555 11.178277 46 H 5.501278 4.870176 4.465302 6.052565 9.516691 47 H 9.757911 8.562256 8.810775 10.753828 13.285718 48 H 7.826663 7.162468 6.520226 8.117446 11.943673 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807190 4.167815 9.291429 0.000000 45 H 11.654938 9.149029 2.249732 10.010197 0.000000 46 H 8.508127 8.074548 4.798810 7.531686 4.298448 47 H 13.207337 11.061460 4.700638 11.199032 2.451514 48 H 10.550395 10.211734 6.348172 9.065185 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117718516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3245 563. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003120 -0.000002083 2 9 0.000000315 -0.000002325 -0.000000763 3 9 -0.000000146 0.000001411 -0.000000209 4 8 -0.000000211 0.000001507 0.000000610 5 7 0.000000263 -0.000001069 0.000002665 6 7 0.000000125 -0.000000265 -0.000001349 7 7 -0.000000312 0.000000368 0.000003941 8 7 -0.000000085 -0.000000902 0.000005014 9 7 -0.000000329 0.000002417 -0.000000006 10 6 0.000000020 0.000000099 0.000000067 11 6 0.000000115 -0.000000381 -0.000001663 12 6 0.000000063 -0.000001271 0.000001316 13 6 -0.000000022 0.000000416 0.000000019 14 6 -0.000000030 0.000001078 -0.000002851 15 6 0.000000186 -0.000001061 -0.000001664 16 6 0.000000084 -0.000000800 -0.000000369 17 6 -0.000000288 0.000001997 0.000000292 18 6 0.000000202 -0.000001179 -0.000001434 19 6 0.000000066 -0.000000486 -0.000000520 20 6 -0.000000321 0.000002334 0.000000299 21 6 0.000000075 -0.000001960 0.000003914 22 6 0.000000439 -0.000002801 -0.000001931 23 6 -0.000000102 0.000001103 -0.000000167 24 6 0.000000070 -0.000000457 -0.000001124 25 6 -0.000000217 0.000000162 0.000005240 26 6 0.000000172 -0.000001341 -0.000001324 27 6 -0.000000160 0.000001205 -0.000000691 28 6 0.000000090 -0.000000646 -0.000000883 29 6 -0.000000328 0.000001962 -0.000000533 30 6 -0.000000158 0.000001010 -0.000000475 31 6 0.000000026 0.000001900 -0.000000390 32 1 0.000000237 -0.000001361 -0.000002131 33 1 0.000000119 -0.000001508 0.000001436 34 1 0.000000258 -0.000002527 0.000000912 35 1 -0.000000147 0.000002081 -0.000002455 36 1 -0.000000091 0.000001573 -0.000002917 37 1 0.000000073 0.000000722 -0.000004103 38 1 -0.000000250 0.000001526 0.000001806 39 1 -0.000000377 0.000002952 0.000000656 40 1 0.000000212 -0.000001462 -0.000000817 41 1 -0.000000441 0.000003572 0.000000549 42 1 0.000000174 -0.000003082 0.000003557 43 1 0.000000517 -0.000003811 -0.000002025 44 1 -0.000000378 0.000001170 0.000006111 45 1 0.000000386 -0.000002622 -0.000001614 46 1 -0.000000198 0.000001922 -0.000000657 47 1 0.000000211 -0.000001313 -0.000001100 48 1 -0.000000368 0.000003261 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006111 RMS 0.000001645 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 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 60 DE= -2.73D-11 DEPred=-3.62D-12 R= 7.53D+00 Trust test= 7.53D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00199 0.00295 0.00326 0.00458 Eigenvalues --- 0.00552 0.00987 0.01227 0.01383 0.01498 Eigenvalues --- 0.01797 0.01820 0.01917 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02150 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02506 0.02683 0.02958 0.03526 0.03833 Eigenvalues --- 0.04752 0.04913 0.05227 0.05589 0.05611 Eigenvalues --- 0.05674 0.05889 0.06023 0.06098 0.06613 Eigenvalues --- 0.07204 0.07988 0.08817 0.09345 0.12369 Eigenvalues --- 0.13875 0.14953 0.15348 0.15919 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16017 0.16026 Eigenvalues --- 0.16059 0.16100 0.16257 0.16512 0.17396 Eigenvalues --- 0.17995 0.18546 0.19802 0.21176 0.21960 Eigenvalues --- 0.22472 0.22760 0.23262 0.23758 0.24023 Eigenvalues --- 0.24113 0.24453 0.24720 0.24956 0.25017 Eigenvalues --- 0.25177 0.25727 0.25885 0.26346 0.26615 Eigenvalues --- 0.27988 0.28620 0.29348 0.30733 0.31667 Eigenvalues --- 0.32427 0.32890 0.33723 0.34443 0.34455 Eigenvalues --- 0.34525 0.34537 0.34787 0.34973 0.35239 Eigenvalues --- 0.35398 0.35413 0.35468 0.35501 0.35529 Eigenvalues --- 0.35545 0.35614 0.35889 0.36023 0.36233 Eigenvalues --- 0.38106 0.41129 0.41765 0.41935 0.42420 Eigenvalues --- 0.42733 0.43435 0.44154 0.45290 0.45871 Eigenvalues --- 0.46571 0.46976 0.47290 0.47513 0.47645 Eigenvalues --- 0.47741 0.48615 0.49755 0.51785 0.52135 Eigenvalues --- 0.52963 0.54105 0.55406 0.56842 0.61305 Eigenvalues --- 0.63006 0.64924 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.22017012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35008 0.64992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 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1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 -0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 0.00000 -0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 -0.00000 0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 -0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 -0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 -0.00000 -0.00000 -0.00000 1.12373 D51 -2.01286 -0.00000 -0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 -0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 -0.00000 -0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 -0.00000 -0.00000 0.00000 -0.00000 -0.97540 D56 -3.06328 -0.00000 -0.00000 0.00000 -0.00000 -3.06328 D57 -1.07245 0.00000 -0.00000 0.00000 -0.00000 -1.07245 D58 3.10750 0.00000 -0.00000 0.00000 -0.00000 3.10750 D59 1.01962 0.00000 -0.00000 0.00000 -0.00000 1.01962 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-3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00000 -0.00000 -0.00001 -3.11765 D90 0.02430 -0.00000 -0.00000 -0.00000 -0.00001 0.02429 D91 0.02308 -0.00000 -0.00001 -0.00000 -0.00001 0.02307 D92 -3.11816 -0.00000 -0.00001 -0.00000 -0.00001 -3.11817 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 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-0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000008 0.000004 NO Predicted change in Energy=-4.659016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714673 2.562758 2 9 0 -3.569175 -1.142507 1.732028 3 9 0 -7.010381 -1.112132 -1.438031 4 8 0 -0.873535 0.290052 -1.258582 5 7 0 -2.130549 2.040722 0.730542 6 7 0 1.550233 -1.017784 0.229943 7 7 0 -1.823195 2.743060 -0.382402 8 7 0 -3.484569 3.761611 0.750827 9 7 0 8.660747 0.930138 -1.670604 10 6 0 -1.561270 -0.209898 -0.138843 11 6 0 -0.886743 -1.562351 0.256227 12 6 0 -1.438025 0.801600 1.025499 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805339 -2.513842 -0.940636 15 6 0 0.478388 -1.383433 0.866272 16 6 0 -3.968977 -0.907368 0.461947 17 6 0 -3.519363 -0.242657 -1.770085 18 6 0 2.652130 -0.968647 1.055301 19 6 0 -5.304183 -1.134726 0.170918 20 6 0 -4.851018 -0.456755 -2.113537 21 6 0 -3.121965 2.659738 1.390051 22 6 0 2.404190 -1.316178 2.361075 23 6 0 -5.722443 -0.899764 -1.130607 24 6 0 3.948813 -0.565556 0.491506 25 6 0 -2.665488 3.762673 -0.326756 26 6 0 5.113887 -0.523091 1.273425 27 6 0 4.033618 -0.211624 -0.863689 28 6 0 6.325800 -0.139701 0.723534 29 6 0 5.240586 0.173397 -1.425472 30 6 0 6.396674 0.211805 -0.633147 31 6 0 7.644510 0.607702 -1.204985 32 1 0 -1.527093 -2.012024 1.021020 33 1 0 -0.380015 1.026582 1.182303 34 1 0 -1.859189 0.401377 1.947534 35 1 0 -0.152175 -2.100705 -1.710641 36 1 0 -1.796862 -2.678088 -1.370170 37 1 0 -0.403989 -3.479857 -0.623408 38 1 0 -1.072144 1.245329 -1.315333 39 1 0 -2.815609 0.095416 -2.522217 40 1 0 -5.989095 -1.482399 0.935028 41 1 0 -5.210904 -0.286370 -3.121924 42 1 0 -3.535371 2.283116 2.315323 43 1 0 3.087303 -1.361168 3.197148 44 1 0 -2.679772 4.528950 -1.089801 45 1 0 5.081123 -0.792713 2.323747 46 1 0 3.135063 -0.242873 -1.469297 47 1 0 7.219531 -0.111082 1.337587 48 1 0 5.294161 0.445159 -2.474382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611097 4.273459 6.297556 0.000000 5 N 5.076029 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.336680 8.722107 3.130622 4.811778 7 N 5.930791 4.755722 6.548569 2.772506 1.351440 8 N 7.156595 5.002028 6.401236 4.786120 2.189804 9 N 9.352698 12.862533 15.805354 9.564622 11.110849 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969938 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400987 5.660016 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843697 6.111042 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140561 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641460 11.141176 5.200953 6.618796 25 C 7.072923 5.395927 6.623953 4.017274 2.090252 26 C 4.702433 8.717199 12.437718 6.551448 7.703876 27 C 4.977163 8.087444 11.095526 4.948512 6.753635 28 C 6.077531 9.996660 13.545173 7.479565 8.732934 29 C 6.294672 9.450572 12.318236 6.117511 7.903729 30 C 6.767082 10.331814 13.496288 7.297481 8.827124 31 C 8.191656 11.723310 14.757302 8.524134 10.067352 32 H 2.767173 2.330599 6.076445 3.305038 4.107711 33 H 3.271148 3.895881 7.443252 2.596913 2.072905 34 H 3.416393 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944290 6.934449 2.537802 5.198534 36 H 4.784362 3.888796 5.444043 3.110441 5.176052 37 H 3.821339 4.585814 7.064994 3.851770 5.940621 38 H 5.208338 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866906 3.475092 6.139305 4.881646 2.131622 43 H 2.446120 6.819317 11.113511 6.186137 6.699476 44 H 8.006090 6.396809 7.120199 4.610773 3.131544 45 H 4.433168 8.677565 12.667181 7.033022 7.910427 46 H 4.909700 7.483624 10.182663 4.049354 6.146606 47 H 6.775565 10.845073 14.532603 8.508743 9.613675 48 H 7.118542 9.938475 12.445920 6.288298 8.242795 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961549 2.254289 0.000000 9 N 7.613533 10.717237 12.703908 0.000000 10 C 3.235758 2.974539 4.501497 10.398827 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587862 2.428952 3.609079 10.453262 1.547258 13 C 4.676123 3.424843 4.416673 11.841362 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702921 12.939634 2.577687 17 C 5.504701 3.703668 4.731846 12.236846 2.548755 18 C 1.377609 5.989348 7.754168 6.865816 4.444594 19 C 6.855668 5.240293 5.255607 14.236367 3.867901 20 C 6.839786 4.733218 5.278861 13.589976 3.844841 21 C 6.058007 2.198941 1.324467 12.295993 3.606674 22 C 2.315168 6.471079 7.940675 7.774630 4.816463 23 C 7.399787 5.388331 5.502389 14.509179 4.332998 24 C 2.454814 6.710196 8.605045 5.395752 5.557414 25 C 6.398045 1.323694 1.353544 11.752139 4.127460 26 C 3.746092 7.844272 9.621082 4.833157 6.830103 27 C 2.830747 6.577541 8.655426 4.833741 5.641646 28 C 4.880646 8.714329 10.557667 3.511186 7.934387 29 C 4.216399 7.588686 9.681936 3.511445 6.933078 30 C 5.073934 8.604439 10.590349 2.591977 7.984425 31 C 6.468496 9.740319 11.731528 1.163402 9.303306 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968549 2.734477 4.159905 9.480705 2.160943 34 H 4.072873 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293258 7.178470 9.319614 2.833946 36 H 4.064483 5.510465 6.986896 11.066668 2.768327 37 H 3.257145 6.387246 7.988576 10.134797 3.502390 38 H 3.792943 1.917715 4.052220 9.744472 1.934181 39 H 5.279600 3.545943 4.959971 11.538143 2.710545 40 H 7.586466 6.078228 5.814312 15.074068 4.730549 41 H 7.581751 5.306505 5.862131 14.000319 4.714281 42 H 6.411561 3.228129 2.153178 12.902071 4.016855 43 H 3.359285 7.332861 8.684287 7.746508 5.836393 44 H 7.099361 2.103221 2.150446 11.912017 4.961052 45 H 4.111186 8.215506 9.827870 5.633539 7.108122 46 H 2.449406 5.889096 8.048874 5.652403 4.881264 47 H 5.847215 9.637187 11.398237 3.494347 8.904610 48 H 4.844644 7.766175 9.923051 3.495020 7.271916 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583215 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689082 8.337987 6.625888 4.732209 27 C 5.223852 5.876609 7.086696 5.359257 4.123780 28 C 7.366348 7.826507 9.445897 7.697997 5.979922 29 C 6.586737 7.141831 8.356889 6.633968 5.509477 30 C 7.548959 8.030036 9.459896 7.706666 6.310242 31 C 8.923371 9.354416 10.760407 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768104 1.089820 2.828876 4.236819 3.133519 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943555 6.408210 5.626152 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835684 8.595082 6.947583 4.863984 46 H 4.570928 5.313009 6.256318 4.578597 3.716676 47 H 8.305853 8.711123 10.422620 8.681135 6.876337 48 H 7.049106 7.595956 8.616029 6.950681 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309093 6.827694 4.543822 4.997728 22 C 6.662662 7.301192 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809783 1.470284 9.276027 9.177970 25 C 4.912272 4.342231 7.250692 5.585240 5.076682 26 C 9.127134 9.158307 2.511244 10.494084 10.524982 27 C 8.141431 7.607236 2.482764 9.440183 8.975465 28 C 10.326673 10.156573 3.780619 11.685546 11.535630 29 C 9.462899 8.776592 3.762792 10.744851 10.134644 30 C 10.483249 9.991344 4.273867 11.805496 11.364379 31 C 11.829927 11.210464 5.702423 13.137649 12.573653 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893265 4.122093 4.798442 4.169408 5.116613 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296988 5.490218 5.579937 38 H 4.022993 2.899962 4.938806 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715132 4.803159 7.102590 4.405543 5.371463 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798579 4.892436 7.953252 6.368215 5.533497 45 H 9.240332 9.540983 2.745890 10.611608 10.883463 46 H 7.391795 6.661220 2.670874 8.643297 8.014879 47 H 11.250934 11.180285 4.655777 12.619524 12.558977 48 H 9.811069 8.868332 4.630101 11.037144 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823415 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632892 7.946830 0.000000 26 C 8.830247 3.025628 11.106183 1.403779 9.024800 27 C 8.032835 3.778118 9.783941 1.403216 7.807775 28 C 9.876304 4.409611 12.213750 2.425955 9.857733 29 C 9.167406 4.960032 11.019375 2.426836 8.751919 30 C 10.034451 5.219198 12.180150 2.803776 9.737830 31 C 11.263305 6.624126 13.451893 4.232350 10.817633 32 H 4.950269 4.211287 4.844335 5.688427 6.038176 33 H 3.198226 3.824896 6.132039 4.663782 3.871284 34 H 2.646807 4.614912 5.108096 6.065301 4.137732 35 H 6.410598 4.871279 5.727703 4.901453 6.527716 36 H 6.153626 5.781507 4.316250 6.398548 6.582297 37 H 7.009710 4.634061 5.932965 5.355658 7.593195 38 H 3.677149 5.671172 5.124532 5.635068 3.138957 39 H 4.687798 7.285975 3.372928 7.434838 4.276840 40 H 5.058140 8.515190 2.162733 9.989961 6.336343 41 H 5.779372 9.439991 2.145523 9.850647 5.539572 42 H 1.081145 6.945170 5.175755 8.213054 3.150613 43 H 7.615004 1.080595 9.826188 2.948846 8.471496 44 H 3.136743 8.480609 6.223379 8.508388 1.081491 45 H 8.948847 2.727889 11.342885 2.165832 9.369455 46 H 7.466688 4.044491 8.888286 2.147339 7.141162 47 H 10.706388 5.068263 13.198814 3.408811 10.746609 48 H 9.522047 5.902193 11.179450 3.409985 8.886743 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709006 5.019900 6.821924 6.254565 7.062807 34 H 7.066318 6.557738 8.293672 7.863584 8.651887 35 H 6.254992 4.669777 7.192698 5.859585 7.028238 36 H 7.706559 6.350942 8.763826 7.593399 8.719445 37 H 6.541207 5.516470 7.632887 6.771322 7.738055 38 H 6.935125 5.328743 7.797748 6.404040 7.570786 39 H 8.812851 7.053857 9.703378 8.130880 9.404695 40 H 11.149483 10.261824 12.389681 11.593936 12.599078 41 H 11.223922 9.516638 12.161604 10.598254 11.881838 42 H 9.152595 8.580177 10.278450 9.770460 10.565478 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221543 10.304602 9.045197 10.061220 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382578 3.251911 0.000000 34 H 10.015051 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266259 4.749375 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740641 4.034336 2.600976 3.460924 3.492643 39 H 10.555170 4.319271 4.530194 4.581160 3.546193 40 H 13.957914 4.494147 6.149626 4.650796 6.438284 41 H 13.028265 5.806232 6.602098 6.116077 5.556462 42 H 11.840157 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667252 5.397766 5.926848 44 H 11.044467 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868284 7.052327 6.736062 46 H 4.596569 5.573802 4.582388 6.085421 3.783612 47 H 2.676179 8.956407 7.685798 9.113606 8.221456 48 H 2.676178 8.048918 6.775373 8.409856 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420188 7.187040 4.508453 5.357787 4.701604 43 H 6.815404 5.592371 6.667631 8.347283 9.354831 44 H 7.266329 8.338926 3.662990 4.661168 7.154569 45 H 8.031583 6.781808 7.433654 9.307551 11.178279 46 H 5.501271 4.870162 4.465315 6.052568 9.516694 47 H 9.757910 8.562255 8.810772 10.753825 13.285720 48 H 7.826657 7.162455 6.520238 8.117449 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807190 4.167815 9.291425 0.000000 45 H 11.654936 9.149030 2.249731 10.010189 0.000000 46 H 8.508128 8.074568 4.798810 7.531707 4.298448 47 H 13.207334 11.061467 4.700637 11.199032 2.451514 48 H 10.550395 10.211757 6.348172 9.065209 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115843132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2481 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2896 1256. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003133 -0.000002110 2 9 0.000000314 -0.000002315 -0.000000768 3 9 -0.000000181 0.000001412 -0.000000216 4 8 -0.000000202 0.000001476 0.000000600 5 7 -0.000000147 -0.000000924 0.000003060 6 7 0.000000051 -0.000000261 -0.000001382 7 7 -0.000000093 0.000000338 0.000003645 8 7 -0.000000062 -0.000001262 0.000005389 9 7 -0.000000275 0.000002438 -0.000000033 10 6 -0.000000023 0.000000039 0.000000094 11 6 0.000000103 -0.000000377 -0.000001691 12 6 0.000000130 -0.000001402 0.000001313 13 6 -0.000000066 0.000000426 -0.000000002 14 6 -0.000000023 0.000001101 -0.000002861 15 6 0.000000196 -0.000001057 -0.000001642 16 6 0.000000133 -0.000000770 -0.000000429 17 6 -0.000000219 0.000001982 0.000000377 18 6 0.000000197 -0.000001170 -0.000001479 19 6 0.000000082 -0.000000485 -0.000000482 20 6 -0.000000287 0.000002350 0.000000257 21 6 0.000000057 -0.000001863 0.000003869 22 6 0.000000406 -0.000002840 -0.000001831 23 6 -0.000000132 0.000001091 -0.000000127 24 6 0.000000114 -0.000000435 -0.000001176 25 6 -0.000000217 0.000000291 0.000005100 26 6 0.000000209 -0.000001358 -0.000001274 27 6 -0.000000081 0.000001245 -0.000000780 28 6 0.000000128 -0.000000593 -0.000001064 29 6 -0.000000170 0.000001976 -0.000000404 30 6 -0.000000076 0.000001075 -0.000000616 31 6 -0.000000332 0.000001781 -0.000000212 32 1 0.000000249 -0.000001356 -0.000002132 33 1 0.000000129 -0.000001488 0.000001434 34 1 0.000000273 -0.000002494 0.000000866 35 1 -0.000000164 0.000002064 -0.000002434 36 1 -0.000000072 0.000001574 -0.000002908 37 1 0.000000070 0.000000724 -0.000004104 38 1 -0.000000256 0.000001557 0.000001804 39 1 -0.000000386 0.000002940 0.000000646 40 1 0.000000206 -0.000001455 -0.000000820 41 1 -0.000000453 0.000003570 0.000000527 42 1 0.000000275 -0.000003004 0.000003369 43 1 0.000000544 -0.000003817 -0.000002002 44 1 -0.000000373 0.000001202 0.000006059 45 1 0.000000385 -0.000002649 -0.000001605 46 1 -0.000000214 0.000001930 -0.000000641 47 1 0.000000197 -0.000001338 -0.000001084 48 1 -0.000000399 0.000003265 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000021 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 61 DE= -1.05D-11 DEPred=-4.66D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00034 0.00218 0.00319 0.00351 0.00474 Eigenvalues --- 0.00543 0.00986 0.01230 0.01382 0.01498 Eigenvalues --- 0.01799 0.01817 0.01917 0.02060 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02185 0.02189 0.02204 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02459 Eigenvalues --- 0.02506 0.02694 0.02960 0.03579 0.03825 Eigenvalues --- 0.04752 0.04901 0.05222 0.05591 0.05612 Eigenvalues --- 0.05673 0.05867 0.06040 0.06106 0.06621 Eigenvalues --- 0.07212 0.07950 0.08851 0.09343 0.12366 Eigenvalues --- 0.14117 0.14947 0.15426 0.15920 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16016 0.16027 Eigenvalues --- 0.16065 0.16100 0.16273 0.16501 0.17403 Eigenvalues --- 0.17981 0.18519 0.19756 0.21303 0.22017 Eigenvalues --- 0.22499 0.22767 0.23201 0.23686 0.24029 Eigenvalues --- 0.24113 0.24453 0.24724 0.24956 0.25017 Eigenvalues --- 0.25191 0.25726 0.25891 0.26386 0.26598 Eigenvalues --- 0.27995 0.28620 0.29321 0.31004 0.31630 Eigenvalues --- 0.32347 0.32842 0.33817 0.34443 0.34455 Eigenvalues --- 0.34522 0.34537 0.34785 0.34950 0.35260 Eigenvalues --- 0.35400 0.35418 0.35461 0.35492 0.35527 Eigenvalues --- 0.35554 0.35622 0.35886 0.36042 0.36169 Eigenvalues --- 0.38203 0.41114 0.41855 0.41980 0.42417 Eigenvalues --- 0.42808 0.43429 0.44198 0.45564 0.45835 Eigenvalues --- 0.46572 0.46943 0.47274 0.47532 0.47647 Eigenvalues --- 0.47755 0.48628 0.49830 0.51829 0.51857 Eigenvalues --- 0.52958 0.54170 0.55352 0.56851 0.61172 Eigenvalues --- 0.63048 0.64801 1.25817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.69983438D-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: 0.78405 0.21595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 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3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.445689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714672 2.562758 2 9 0 -3.569174 -1.142505 1.732028 3 9 0 -7.010381 -1.112132 -1.438030 4 8 0 -0.873535 0.290053 -1.258583 5 7 0 -2.130549 2.040722 0.730541 6 7 0 1.550233 -1.017784 0.229943 7 7 0 -1.823197 2.743060 -0.382404 8 7 0 -3.484571 3.761610 0.750827 9 7 0 8.660748 0.930137 -1.670603 10 6 0 -1.561270 -0.209897 -0.138844 11 6 0 -0.886743 -1.562350 0.256227 12 6 0 -1.438025 0.801600 1.025498 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805339 -2.513842 -0.940637 15 6 0 0.478389 -1.383432 0.866272 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519363 -0.242658 -1.770085 18 6 0 2.652130 -0.968647 1.055301 19 6 0 -5.304183 -1.134725 0.170919 20 6 0 -4.851018 -0.456756 -2.113537 21 6 0 -3.121966 2.659737 1.390052 22 6 0 2.404190 -1.316177 2.361075 23 6 0 -5.722443 -0.899764 -1.130606 24 6 0 3.948814 -0.565556 0.491507 25 6 0 -2.665491 3.762672 -0.326756 26 6 0 5.113887 -0.523093 1.273425 27 6 0 4.033618 -0.211622 -0.863688 28 6 0 6.325801 -0.139704 0.723534 29 6 0 5.240587 0.173399 -1.425471 30 6 0 6.396675 0.211805 -0.633146 31 6 0 7.644511 0.607701 -1.204984 32 1 0 -1.527093 -2.012024 1.021019 33 1 0 -0.380015 1.026584 1.182301 34 1 0 -1.859188 0.401377 1.947534 35 1 0 -0.152175 -2.100705 -1.710642 36 1 0 -1.796862 -2.678088 -1.370171 37 1 0 -0.403989 -3.479856 -0.623409 38 1 0 -1.072145 1.245329 -1.315334 39 1 0 -2.815609 0.095415 -2.522218 40 1 0 -5.989094 -1.482398 0.935029 41 1 0 -5.210905 -0.286372 -3.121923 42 1 0 -3.535370 2.283115 2.315323 43 1 0 3.087302 -1.361168 3.197148 44 1 0 -2.679776 4.528949 -1.089802 45 1 0 5.081123 -0.792717 2.323746 46 1 0 3.135063 -0.242869 -1.469296 47 1 0 7.219532 -0.111086 1.337587 48 1 0 5.294161 0.445162 -2.474381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076029 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130623 4.811779 7 N 5.930791 4.755720 6.548568 2.772506 1.351440 8 N 7.156594 5.002025 6.401234 4.786120 2.189804 9 N 9.352697 12.862532 15.805355 9.564623 11.110850 10 C 3.861578 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980051 4.400988 5.660017 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959383 3.843695 6.111041 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140562 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141176 5.200954 6.618797 25 C 7.072924 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437718 6.551450 7.703878 27 C 4.977163 8.087443 11.095527 4.948512 6.753635 28 C 6.077530 9.996660 13.545174 7.479566 8.732936 29 C 6.294672 9.450571 12.318237 6.117511 7.903729 30 C 6.767082 10.331813 13.496289 7.297482 8.827125 31 C 8.191656 11.723310 14.757303 8.524135 10.067353 32 H 2.767173 2.330599 6.076445 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596913 2.072905 34 H 3.416391 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944290 6.934450 2.537802 5.198534 36 H 4.784362 3.888797 5.444044 3.110441 5.176052 37 H 3.821339 4.585814 7.064994 3.851770 5.940621 38 H 5.208339 4.606878 6.390253 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866905 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186138 6.699476 44 H 8.006090 6.396807 7.120196 4.610774 3.131544 45 H 4.433168 8.677565 12.667181 7.033024 7.910430 46 H 4.909700 7.483623 10.182664 4.049354 6.146605 47 H 6.775565 10.845072 14.532604 8.508745 9.613678 48 H 7.118542 9.938475 12.445921 6.288299 8.242795 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717240 12.703910 0.000000 10 C 3.235759 2.974539 4.501497 10.398827 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587862 2.428952 3.609079 10.453262 1.547258 13 C 4.676123 3.424842 4.416671 11.841363 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317745 4.702919 12.939634 2.577686 17 C 5.504701 3.703667 4.731846 12.236848 2.548755 18 C 1.377609 5.989349 7.754169 6.865816 4.444594 19 C 6.855668 5.240291 5.255604 14.236367 3.867901 20 C 6.839786 4.733217 5.278860 13.589978 3.844840 21 C 6.058008 2.198941 1.324467 12.295994 3.606674 22 C 2.315168 6.471080 7.940675 7.774630 4.816463 23 C 7.399787 5.388330 5.502388 14.509180 4.332998 24 C 2.454814 6.710198 8.605046 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752143 4.127460 26 C 3.746092 7.844275 9.621085 4.833157 6.830103 27 C 2.830747 6.577542 8.655426 4.833741 5.641646 28 C 4.880646 8.714332 10.557670 3.511186 7.934388 29 C 4.216399 7.588688 9.681937 3.511445 6.933078 30 C 5.073934 8.604442 10.590351 2.591977 7.984426 31 C 6.468496 9.740322 11.731530 1.163402 9.303306 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968549 2.734477 4.159905 9.480704 2.160943 34 H 4.072872 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178470 9.319614 2.833946 36 H 4.064483 5.510465 6.986895 11.066668 2.768327 37 H 3.257145 6.387247 7.988576 10.134797 3.502390 38 H 3.792945 1.917716 4.052220 9.744474 1.934181 39 H 5.279601 3.545943 4.959972 11.538145 2.710545 40 H 7.586466 6.078226 5.814308 15.074068 4.730549 41 H 7.581752 5.306505 5.862131 14.000320 4.714281 42 H 6.411560 3.228129 2.153178 12.902072 4.016855 43 H 3.359285 7.332863 8.684288 7.746507 5.836393 44 H 7.099363 2.103221 2.150446 11.912022 4.961052 45 H 4.111186 8.215509 9.827873 5.633539 7.108123 46 H 2.449407 5.889096 8.048873 5.652403 4.881263 47 H 5.847215 9.637191 11.398240 3.494347 8.904610 48 H 4.844644 7.766176 9.923051 3.495020 7.271916 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583215 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689083 8.337987 6.625887 4.732209 27 C 5.223852 5.876608 7.086697 5.359258 4.123780 28 C 7.366348 7.826508 9.445898 7.697997 5.979922 29 C 6.586737 7.141830 8.356890 6.633969 5.509477 30 C 7.548959 8.030036 9.459897 7.706666 6.310242 31 C 8.923371 9.354416 10.760407 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465548 7.199424 5.796773 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835685 8.595083 6.947582 4.863984 46 H 4.570928 5.313007 6.256318 4.578598 3.716676 47 H 8.305853 8.711124 10.422621 8.681134 6.876337 48 H 7.049106 7.595955 8.616029 6.950682 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827694 4.543820 4.997728 22 C 6.662661 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177970 25 C 4.912270 4.342230 7.250693 5.585238 5.076681 26 C 9.127134 9.158308 2.511244 10.494084 10.524982 27 C 8.141431 7.607236 2.482764 9.440184 8.975466 28 C 10.326673 10.156574 3.780619 11.685546 11.535631 29 C 9.462899 8.776593 3.762792 10.744851 10.134645 30 C 10.483249 9.991345 4.273867 11.805496 11.364380 31 C 11.829927 11.210465 5.702423 13.137649 12.573654 32 H 2.737813 3.858764 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102589 4.405542 5.371464 43 H 7.581446 8.341013 2.220576 8.923361 9.593658 44 H 5.798577 4.892435 7.953254 6.368213 5.533496 45 H 9.240332 9.540984 2.745890 10.611608 10.883464 46 H 7.391795 6.661220 2.670874 8.643297 8.014879 47 H 11.250934 11.180286 4.655777 12.619524 12.558978 48 H 9.811069 8.868333 4.630101 11.037144 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823415 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632890 7.946832 0.000000 26 C 8.830248 3.025628 11.106183 1.403779 9.024804 27 C 8.032835 3.778118 9.783942 1.403216 7.807777 28 C 9.876306 4.409611 12.213751 2.425955 9.857737 29 C 9.167406 4.960032 11.019376 2.426836 8.751921 30 C 10.034452 5.219198 12.180151 2.803776 9.737833 31 C 11.263307 6.624126 13.451893 4.232350 10.817636 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663782 3.871284 34 H 2.646806 4.614911 5.108097 6.065300 4.137732 35 H 6.410598 4.871279 5.727704 4.901453 6.527717 36 H 6.153626 5.781507 4.316250 6.398548 6.582296 37 H 7.009710 4.634060 5.932965 5.355658 7.593195 38 H 3.677149 5.671173 5.124532 5.635069 3.138957 39 H 4.687799 7.285976 3.372928 7.434839 4.276840 40 H 5.058138 8.515189 2.162733 9.989961 6.336340 41 H 5.779372 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945169 5.175755 8.213053 3.150613 43 H 7.615004 1.080595 9.826188 2.948846 8.471497 44 H 3.136743 8.480611 6.223376 8.508391 1.081491 45 H 8.948849 2.727889 11.342886 2.165832 9.369459 46 H 7.466686 4.044491 8.888286 2.147339 7.141161 47 H 10.706390 5.068263 13.198815 3.408811 10.746614 48 H 9.522047 5.902193 11.179451 3.409985 8.886744 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709007 5.019899 6.821925 6.254563 7.062807 34 H 7.066318 6.557736 8.293672 7.863583 8.651886 35 H 6.254992 4.669778 7.192698 5.859586 7.028238 36 H 7.706559 6.350943 8.763826 7.593400 8.719445 37 H 6.541206 5.516471 7.632886 6.771323 7.738055 38 H 6.935127 5.328744 7.797750 6.404041 7.570788 39 H 8.812853 7.053858 9.703379 8.130881 9.404697 40 H 11.149483 10.261823 12.389681 11.593936 12.599078 41 H 11.223923 9.516639 12.161605 10.598255 11.881839 42 H 9.152596 8.580176 10.278450 9.770459 10.565478 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583797 8.221545 10.304607 9.045200 10.061224 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382577 3.251912 0.000000 34 H 10.015050 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266259 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740642 4.034336 2.600976 3.460924 3.492643 39 H 10.555172 4.319270 4.530194 4.581161 3.546192 40 H 13.957914 4.494146 6.149626 4.650796 6.438284 41 H 13.028267 5.806231 6.602098 6.116077 5.556462 42 H 11.840157 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667253 5.397765 5.926848 44 H 11.044471 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868286 7.052327 6.736061 46 H 4.596569 5.573802 4.582385 6.085419 3.783614 47 H 2.676179 8.956407 7.685799 9.113606 8.221456 48 H 2.676178 8.048918 6.775371 8.409854 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815404 5.592371 6.667632 8.347284 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154566 45 H 8.031583 6.781806 7.433656 9.307552 11.178278 46 H 5.501272 4.870164 4.465315 6.052568 9.516694 47 H 9.757910 8.562254 8.810775 10.753827 13.285720 48 H 7.826658 7.162456 6.520239 8.117450 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807189 4.167815 9.291426 0.000000 45 H 11.654937 9.149031 2.249731 10.010195 0.000000 46 H 8.508128 8.074566 4.798810 7.531708 4.298448 47 H 13.207336 11.061468 4.700637 11.199037 2.451514 48 H 10.550397 10.211756 6.348172 9.065211 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116256529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000473 -0.000003156 -0.000002107 2 9 0.000000298 -0.000002345 -0.000000740 3 9 -0.000000151 0.000001418 -0.000000219 4 8 -0.000000196 0.000001472 0.000000603 5 7 0.000000019 -0.000001054 0.000002912 6 7 0.000000069 -0.000000200 -0.000001369 7 7 -0.000000190 0.000000358 0.000003813 8 7 -0.000000059 -0.000001049 0.000005258 9 7 -0.000000286 0.000002472 -0.000000044 10 6 -0.000000012 0.000000081 0.000000106 11 6 0.000000104 -0.000000380 -0.000001678 12 6 0.000000096 -0.000001366 0.000001329 13 6 -0.000000041 0.000000416 -0.000000014 14 6 -0.000000020 0.000001093 -0.000002861 15 6 0.000000192 -0.000001083 -0.000001653 16 6 0.000000094 -0.000000778 -0.000000423 17 6 -0.000000259 0.000001998 0.000000339 18 6 0.000000204 -0.000001226 -0.000001460 19 6 0.000000072 -0.000000497 -0.000000500 20 6 -0.000000295 0.000002354 0.000000283 21 6 0.000000056 -0.000001912 0.000003819 22 6 0.000000404 -0.000002798 -0.000001856 23 6 -0.000000126 0.000001095 -0.000000141 24 6 0.000000100 -0.000000449 -0.000001158 25 6 -0.000000192 0.000000258 0.000005122 26 6 0.000000228 -0.000001314 -0.000001272 27 6 -0.000000110 0.000001198 -0.000000774 28 6 0.000000108 -0.000000575 -0.000001019 29 6 -0.000000181 0.000001943 -0.000000441 30 6 -0.000000061 0.000001065 -0.000000585 31 6 -0.000000289 0.000001766 -0.000000222 32 1 0.000000248 -0.000001351 -0.000002133 33 1 0.000000125 -0.000001500 0.000001440 34 1 0.000000269 -0.000002503 0.000000876 35 1 -0.000000156 0.000002070 -0.000002445 36 1 -0.000000076 0.000001577 -0.000002908 37 1 0.000000069 0.000000724 -0.000004103 38 1 -0.000000251 0.000001543 0.000001810 39 1 -0.000000379 0.000002950 0.000000656 40 1 0.000000207 -0.000001462 -0.000000822 41 1 -0.000000450 0.000003575 0.000000536 42 1 0.000000220 -0.000003042 0.000003452 43 1 0.000000529 -0.000003811 -0.000002019 44 1 -0.000000368 0.000001200 0.000006084 45 1 0.000000383 -0.000002618 -0.000001608 46 1 -0.000000211 0.000001906 -0.000000650 47 1 0.000000186 -0.000001309 -0.000001086 48 1 -0.000000395 0.000003247 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000055 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 62 Trust test= 0.00D+00 RLast= 4.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00051 0.00202 0.00298 0.00321 0.00440 Eigenvalues --- 0.00557 0.00988 0.01231 0.01392 0.01498 Eigenvalues --- 0.01798 0.01838 0.01920 0.02056 0.02063 Eigenvalues --- 0.02128 0.02132 0.02150 0.02165 0.02174 Eigenvalues --- 0.02186 0.02190 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02694 0.02963 0.03531 0.03839 Eigenvalues --- 0.04763 0.04922 0.05224 0.05586 0.05614 Eigenvalues --- 0.05677 0.05904 0.06051 0.06106 0.06622 Eigenvalues --- 0.07227 0.08026 0.08801 0.09352 0.12313 Eigenvalues --- 0.13610 0.14962 0.15241 0.15925 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16017 0.16026 Eigenvalues --- 0.16055 0.16102 0.16263 0.16468 0.17418 Eigenvalues --- 0.17975 0.18560 0.19852 0.21147 0.21915 Eigenvalues --- 0.22459 0.22731 0.23306 0.23748 0.24068 Eigenvalues --- 0.24155 0.24454 0.24726 0.24959 0.25013 Eigenvalues --- 0.25170 0.25755 0.25886 0.26332 0.26668 Eigenvalues --- 0.28004 0.28617 0.29343 0.30452 0.31684 Eigenvalues --- 0.32370 0.32975 0.33865 0.34443 0.34454 Eigenvalues --- 0.34522 0.34536 0.34786 0.35025 0.35250 Eigenvalues --- 0.35399 0.35414 0.35469 0.35508 0.35531 Eigenvalues --- 0.35545 0.35611 0.35896 0.36009 0.36283 Eigenvalues --- 0.38253 0.41167 0.41833 0.41970 0.42465 Eigenvalues --- 0.42770 0.43525 0.44154 0.45223 0.45889 Eigenvalues --- 0.46576 0.47030 0.47296 0.47508 0.47641 Eigenvalues --- 0.47742 0.48628 0.49796 0.51706 0.52143 Eigenvalues --- 0.52973 0.54032 0.55496 0.56868 0.61435 Eigenvalues --- 0.62938 0.65241 1.26045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.02935543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12747 0.87253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 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D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-1.490207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714680 2.562756 2 9 0 -3.569174 -1.142504 1.732029 3 9 0 -7.010383 -1.112127 -1.438027 4 8 0 -0.873535 0.290049 -1.258584 5 7 0 -2.130544 2.040722 0.730539 6 7 0 1.550232 -1.017786 0.229943 7 7 0 -1.823191 2.743058 -0.382406 8 7 0 -3.484562 3.761612 0.750825 9 7 0 8.660743 0.930149 -1.670601 10 6 0 -1.561269 -0.209900 -0.138845 11 6 0 -0.886744 -1.562353 0.256226 12 6 0 -1.438022 0.801598 1.025496 13 6 0 -3.038200 -0.457646 -0.476214 14 6 0 -0.805341 -2.513846 -0.940637 15 6 0 0.478388 -1.383436 0.866272 16 6 0 -3.968977 -0.907366 0.461949 17 6 0 -3.519364 -0.242659 -1.770085 18 6 0 2.652129 -0.968650 1.055301 19 6 0 -5.304184 -1.134722 0.170921 20 6 0 -4.851020 -0.456755 -2.113536 21 6 0 -3.121959 2.659739 1.390050 22 6 0 2.404189 -1.316184 2.361074 23 6 0 -5.722444 -0.899761 -1.130604 24 6 0 3.948812 -0.565556 0.491507 25 6 0 -2.665483 3.762672 -0.326759 26 6 0 5.113885 -0.523091 1.273426 27 6 0 4.033616 -0.211622 -0.863688 28 6 0 6.325798 -0.139698 0.723535 29 6 0 5.240584 0.173402 -1.425470 30 6 0 6.396672 0.211811 -0.633145 31 6 0 7.644507 0.607711 -1.204982 32 1 0 -1.527094 -2.012026 1.021019 33 1 0 -0.380012 1.026580 1.182299 34 1 0 -1.859186 0.401377 1.947532 35 1 0 -0.152176 -2.100709 -1.710642 36 1 0 -1.796864 -2.678091 -1.370171 37 1 0 -0.403992 -3.479860 -0.623408 38 1 0 -1.072143 1.245325 -1.315336 39 1 0 -2.815610 0.095412 -2.522218 40 1 0 -5.989095 -1.482394 0.935032 41 1 0 -5.210907 -0.286371 -3.121922 42 1 0 -3.535364 2.283119 2.315322 43 1 0 3.087302 -1.361176 3.197147 44 1 0 -2.679767 4.528948 -1.089805 45 1 0 5.081121 -0.792714 2.323747 46 1 0 3.135061 -0.242872 -1.469296 47 1 0 7.219528 -0.111078 1.337589 48 1 0 5.294158 0.445165 -2.474380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076032 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811775 7 N 5.930794 4.755721 6.548569 2.772506 1.351440 8 N 7.156597 5.002027 6.401236 4.786120 2.189804 9 N 9.352697 12.862529 15.805353 9.564619 11.110838 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969938 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081972 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980050 4.400987 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959386 3.843696 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140563 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141176 5.200953 6.618791 25 C 7.072927 5.395926 6.623953 4.017274 2.090252 26 C 4.702433 8.717196 12.437718 6.551448 7.703870 27 C 4.977163 8.087441 11.095526 4.948510 6.753628 28 C 6.077531 9.996657 13.545173 7.479564 8.732927 29 C 6.294672 9.450569 12.318236 6.117508 7.903720 30 C 6.767082 10.331810 13.496287 7.297479 8.827115 31 C 8.191656 11.723307 14.757301 8.524131 10.067342 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271151 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944291 6.934451 2.537802 5.198534 36 H 4.784360 3.888799 5.444045 3.110440 5.176052 37 H 3.821336 4.585815 7.064995 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866908 3.475091 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186139 6.699476 44 H 8.006093 6.396809 7.120199 4.610774 3.131544 45 H 4.433168 8.677563 12.667180 7.033022 7.910423 46 H 4.909699 7.483622 10.182663 4.049351 6.146599 47 H 6.775565 10.845069 14.532602 8.508742 9.613668 48 H 7.118542 9.938472 12.445920 6.288295 8.242786 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717227 12.703894 0.000000 10 C 3.235757 2.974539 4.501497 10.398823 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453254 1.547258 13 C 4.676122 3.424843 4.416673 11.841359 1.535096 14 C 3.026082 5.383556 7.029982 10.099539 2.553912 15 C 1.299024 4.887168 6.495369 8.873519 2.558837 16 C 5.525186 4.317746 4.702921 12.939631 2.577687 17 C 5.504701 3.703668 4.731847 12.236845 2.548754 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855667 5.240292 5.255607 14.236365 3.867901 20 C 6.839786 4.733218 5.278862 13.589975 3.844840 21 C 6.058003 2.198941 1.324467 12.295980 3.606674 22 C 2.315168 6.471080 7.940675 7.774630 4.816464 23 C 7.399786 5.388331 5.502390 14.509178 4.332998 24 C 2.454814 6.710191 8.605038 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752127 4.127460 26 C 3.746092 7.844267 9.621075 4.833156 6.830101 27 C 2.830747 6.577534 8.655418 4.833741 5.641644 28 C 4.880646 8.714322 10.557658 3.511186 7.934385 29 C 4.216399 7.588678 9.681926 3.511445 6.933075 30 C 5.073934 8.604431 10.590338 2.591977 7.984422 31 C 6.468495 9.740310 11.731515 1.163402 9.303303 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968544 2.734477 4.159905 9.480695 2.160943 34 H 4.072869 3.303541 3.919839 11.137297 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510465 6.986896 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134803 3.502389 38 H 3.792942 1.917716 4.052220 9.744466 1.934181 39 H 5.279600 3.545944 4.959972 11.538142 2.710545 40 H 7.586466 6.078227 5.814311 15.074065 4.730549 41 H 7.581752 5.306506 5.862133 14.000318 4.714281 42 H 6.411557 3.228129 2.153178 12.902059 4.016855 43 H 3.359286 7.332863 8.684288 7.746508 5.836394 44 H 7.099358 2.103221 2.150446 11.912004 4.961053 45 H 4.111186 8.215502 9.827864 5.633539 7.108121 46 H 2.449406 5.889089 8.048866 5.652403 4.881261 47 H 5.847215 9.637180 11.398227 3.494347 8.904607 48 H 4.844644 7.766165 9.923039 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583210 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689077 8.337986 6.625890 4.732209 27 C 5.223852 5.876603 7.086695 5.359259 4.123780 28 C 7.366349 7.826501 9.445895 7.697999 5.979922 29 C 6.586737 7.141824 8.356887 6.633971 5.509477 30 C 7.548959 8.030029 9.459894 7.706669 6.310242 31 C 8.923371 9.354408 10.760404 9.011876 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465548 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835680 8.595081 6.947585 4.863985 46 H 4.570927 5.313003 6.256316 4.578599 3.716676 47 H 8.305853 8.711117 10.422618 8.681137 6.876337 48 H 7.049106 7.595948 8.616027 6.950683 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827690 4.543822 4.997729 22 C 6.662661 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276026 9.177969 25 C 4.912272 4.342232 7.250689 5.585240 5.076683 26 C 9.127132 9.158307 2.511244 10.494082 10.524981 27 C 8.141429 7.607235 2.482764 9.440182 8.975465 28 C 10.326671 10.156572 3.780619 11.685544 11.535630 29 C 9.462897 8.776591 3.762792 10.744849 10.134643 30 C 10.483247 9.991343 4.273867 11.805494 11.364379 31 C 11.829924 11.210462 5.702423 13.137647 12.573652 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631934 5.471890 5.749149 34 H 2.893265 4.122093 4.798438 4.169407 5.116613 35 H 4.551064 3.846276 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130162 3.848999 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938806 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803160 7.102585 4.405544 5.371464 43 H 7.581446 8.341013 2.220576 8.923360 9.593658 44 H 5.798579 4.892437 7.953249 6.368215 5.533498 45 H 9.240331 9.540983 2.745891 10.611606 10.883463 46 H 7.391794 6.661220 2.670874 8.643296 8.014879 47 H 11.250932 11.180284 4.655777 12.619522 12.558976 48 H 9.811067 8.868331 4.630101 11.037142 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823408 2.538618 9.812040 0.000000 25 C 2.090996 7.662950 5.632892 7.946824 0.000000 26 C 8.830240 3.025628 11.106182 1.403779 9.024794 27 C 8.032827 3.778118 9.783941 1.403216 7.807768 28 C 9.876295 4.409611 12.213749 2.425955 9.857725 29 C 9.167396 4.960032 11.019375 2.426836 8.751909 30 C 10.034441 5.219198 12.180149 2.803776 9.737820 31 C 11.263294 6.624126 13.451891 4.232350 10.817622 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824896 6.132039 4.663776 3.871284 34 H 2.646806 4.614911 5.108096 6.065295 4.137732 35 H 6.410598 4.871278 5.727705 4.901455 6.527717 36 H 6.153627 5.781507 4.316252 6.398550 6.582297 37 H 7.009710 4.634060 5.932966 5.355661 7.593195 38 H 3.677149 5.671173 5.124532 5.635066 3.138957 39 H 4.687799 7.285976 3.372928 7.434839 4.276841 40 H 5.058139 8.515189 2.162733 9.989960 6.336342 41 H 5.779373 9.439992 2.145523 9.850648 5.539573 42 H 1.081145 6.945169 5.175756 8.213047 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471498 44 H 3.136743 8.480610 6.223378 8.508383 1.081491 45 H 8.948841 2.727889 11.342885 2.165832 9.369450 46 H 7.466680 4.044491 8.888286 2.147339 7.141154 47 H 10.706379 5.068263 13.198813 3.408811 10.746601 48 H 9.522037 5.902193 11.179450 3.409985 8.886732 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019893 6.821917 6.254556 7.062799 34 H 7.066313 6.557732 8.293666 7.863578 8.651879 35 H 6.254993 4.669780 7.192700 5.859588 7.028240 36 H 7.706561 6.350944 8.763828 7.593401 8.719448 37 H 6.541211 5.516474 7.632891 6.771327 7.738059 38 H 6.935123 5.328739 7.797744 6.404036 7.570782 39 H 8.812851 7.053857 9.703377 8.130880 9.404695 40 H 11.149481 10.261822 12.389679 11.593935 12.599076 41 H 11.223923 9.516639 12.161604 10.598254 11.881838 42 H 9.152588 8.580169 10.278441 9.770450 10.565468 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583787 8.221536 10.304594 9.045187 10.061211 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382569 3.251912 0.000000 34 H 10.015043 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266258 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527047 1.776031 37 H 9.045706 2.473871 4.854807 4.877635 1.774132 38 H 8.740636 4.034336 2.600976 3.460924 3.492643 39 H 10.555169 4.319270 4.530194 4.581160 3.546193 40 H 13.957911 4.494147 6.149626 4.650795 6.438286 41 H 13.028265 5.806231 6.602098 6.116077 5.556464 42 H 11.840145 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667254 5.397766 5.926847 44 H 11.044455 6.969116 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868280 7.052323 6.736063 46 H 4.596569 5.573802 4.582380 6.085415 3.783615 47 H 2.676179 8.956407 7.685792 9.113599 8.221458 48 H 2.676178 8.048918 6.775363 8.409849 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931374 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357788 4.701604 43 H 6.815404 5.592370 6.667633 8.347284 9.354830 44 H 7.266329 8.338926 3.662990 4.661170 7.154568 45 H 8.031585 6.781810 7.433653 9.307551 11.178277 46 H 5.501273 4.870166 4.465311 6.052567 9.516693 47 H 9.757912 8.562259 8.810769 10.753825 13.285718 48 H 7.826659 7.162460 6.520233 8.117448 11.943675 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807191 4.167815 9.291427 0.000000 45 H 11.654936 9.149024 2.249731 10.010186 0.000000 46 H 8.508128 8.074561 4.798810 7.531700 4.298448 47 H 13.207334 11.061458 4.700638 11.199024 2.451514 48 H 10.550395 10.211747 6.348173 9.065198 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117468410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003132 -0.000002092 2 9 0.000000319 -0.000002331 -0.000000715 3 9 -0.000000132 0.000001414 -0.000000204 4 8 -0.000000218 0.000001508 0.000000606 5 7 0.000000209 -0.000001029 0.000002678 6 7 0.000000102 -0.000000230 -0.000001385 7 7 -0.000000330 0.000000378 0.000003949 8 7 -0.000000181 -0.000000907 0.000005174 9 7 -0.000000263 0.000002434 -0.000000036 10 6 0.000000005 0.000000121 0.000000106 11 6 0.000000113 -0.000000398 -0.000001696 12 6 0.000000080 -0.000001298 0.000001334 13 6 -0.000000008 0.000000417 -0.000000017 14 6 -0.000000026 0.000001083 -0.000002860 15 6 0.000000182 -0.000001063 -0.000001642 16 6 0.000000075 -0.000000789 -0.000000423 17 6 -0.000000290 0.000001994 0.000000302 18 6 0.000000188 -0.000001229 -0.000001411 19 6 0.000000045 -0.000000488 -0.000000517 20 6 -0.000000300 0.000002335 0.000000304 21 6 0.000000125 -0.000001979 0.000003897 22 6 0.000000415 -0.000002790 -0.000001884 23 6 -0.000000117 0.000001101 -0.000000165 24 6 0.000000097 -0.000000453 -0.000001129 25 6 -0.000000100 0.000000103 0.000005104 26 6 0.000000257 -0.000001340 -0.000001289 27 6 -0.000000144 0.000001237 -0.000000767 28 6 0.000000103 -0.000000613 -0.000001047 29 6 -0.000000164 0.000001986 -0.000000438 30 6 -0.000000030 0.000001060 -0.000000554 31 6 -0.000000327 0.000001790 -0.000000225 32 1 0.000000240 -0.000001357 -0.000002127 33 1 0.000000111 -0.000001507 0.000001433 34 1 0.000000269 -0.000002522 0.000000902 35 1 -0.000000152 0.000002077 -0.000002448 36 1 -0.000000083 0.000001575 -0.000002912 37 1 0.000000070 0.000000722 -0.000004103 38 1 -0.000000246 0.000001522 0.000001806 39 1 -0.000000382 0.000002946 0.000000660 40 1 0.000000212 -0.000001459 -0.000000816 41 1 -0.000000445 0.000003568 0.000000546 42 1 0.000000182 -0.000003066 0.000003537 43 1 0.000000524 -0.000003807 -0.000002035 44 1 -0.000000397 0.000001204 0.000006094 45 1 0.000000369 -0.000002646 -0.000001617 46 1 -0.000000219 0.000001932 -0.000000653 47 1 0.000000181 -0.000001337 -0.000001096 48 1 -0.000000401 0.000003265 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000028 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 63 DE= -7.73D-12 DEPred=-1.49D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00034 0.00213 0.00323 0.00360 0.00473 Eigenvalues --- 0.00547 0.00986 0.01242 0.01383 0.01499 Eigenvalues --- 0.01799 0.01822 0.01917 0.02061 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02460 Eigenvalues --- 0.02506 0.02690 0.02962 0.03597 0.03814 Eigenvalues --- 0.04755 0.04905 0.05233 0.05592 0.05615 Eigenvalues --- 0.05673 0.05872 0.06068 0.06121 0.06631 Eigenvalues --- 0.07216 0.07962 0.08857 0.09349 0.12366 Eigenvalues --- 0.14114 0.14922 0.15437 0.15929 0.15999 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16028 Eigenvalues --- 0.16063 0.16102 0.16290 0.16489 0.17416 Eigenvalues --- 0.18019 0.18557 0.19710 0.21286 0.22024 Eigenvalues --- 0.22495 0.22777 0.23191 0.23710 0.24026 Eigenvalues --- 0.24118 0.24451 0.24729 0.24958 0.25018 Eigenvalues --- 0.25199 0.25743 0.25891 0.26408 0.26621 Eigenvalues --- 0.28017 0.28631 0.29305 0.31015 0.31522 Eigenvalues --- 0.32281 0.32874 0.33820 0.34443 0.34457 Eigenvalues --- 0.34523 0.34537 0.34783 0.34937 0.35267 Eigenvalues --- 0.35399 0.35421 0.35460 0.35493 0.35530 Eigenvalues --- 0.35557 0.35623 0.35883 0.36050 0.36142 Eigenvalues --- 0.38360 0.41073 0.41893 0.42012 0.42439 Eigenvalues --- 0.42801 0.43500 0.44232 0.45521 0.45841 Eigenvalues --- 0.46573 0.46937 0.47288 0.47530 0.47649 Eigenvalues --- 0.47760 0.48640 0.49823 0.51858 0.52014 Eigenvalues --- 0.52969 0.54223 0.55355 0.56886 0.61218 Eigenvalues --- 0.63046 0.64878 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.62040026D-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: 0.95351 0.04649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11765 D90 0.02429 0.00000 0.00000 0.00000 0.00000 0.02429 D91 0.02307 0.00000 0.00000 0.00000 0.00000 0.02307 D92 -3.11817 -0.00000 0.00000 0.00000 0.00000 -3.11817 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.916820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714651 2.562763 2 9 0 -3.569178 -1.142515 1.732023 3 9 0 -7.010374 -1.112143 -1.438047 4 8 0 -0.873534 0.290064 -1.258573 5 7 0 -2.130561 2.040724 0.730550 6 7 0 1.550236 -1.017779 0.229944 7 7 0 -1.823206 2.743066 -0.382390 8 7 0 -3.484590 3.761606 0.750835 9 7 0 8.660756 0.930105 -1.670617 10 6 0 -1.561271 -0.209892 -0.138839 11 6 0 -0.886740 -1.562343 0.256230 12 6 0 -1.438034 0.801603 1.025507 13 6 0 -3.038198 -0.457643 -0.476214 14 6 0 -0.805334 -2.513834 -0.940634 15 6 0 0.478391 -1.383422 0.866275 16 6 0 -3.968977 -0.907374 0.461942 17 6 0 -3.519359 -0.242653 -1.770086 18 6 0 2.652133 -0.968638 1.055302 19 6 0 -5.304182 -1.134736 0.170908 20 6 0 -4.851012 -0.456755 -2.113543 21 6 0 -3.121984 2.659733 1.390057 22 6 0 2.404192 -1.316159 2.361078 23 6 0 -5.722438 -0.899771 -1.130618 24 6 0 3.948817 -0.565555 0.491505 25 6 0 -2.665504 3.762675 -0.326745 26 6 0 5.113891 -0.523090 1.273423 27 6 0 4.033623 -0.211631 -0.863693 28 6 0 6.325806 -0.139708 0.723528 29 6 0 5.240593 0.173382 -1.425478 30 6 0 6.396681 0.211790 -0.633154 31 6 0 7.644518 0.607677 -1.204995 32 1 0 -1.527089 -2.012019 1.021022 33 1 0 -0.380026 1.026590 1.182315 34 1 0 -1.859200 0.401376 1.947540 35 1 0 -0.152172 -2.100693 -1.710639 36 1 0 -1.796857 -2.678083 -1.370167 37 1 0 -0.403980 -3.479846 -0.623408 38 1 0 -1.072146 1.245340 -1.315322 39 1 0 -2.815604 0.095426 -2.522215 40 1 0 -5.989094 -1.482415 0.935014 41 1 0 -5.210896 -0.286368 -3.121931 42 1 0 -3.535392 2.283106 2.315326 43 1 0 3.087304 -1.361145 3.197152 44 1 0 -2.679789 4.528954 -1.089788 45 1 0 5.081126 -0.792706 2.323746 46 1 0 3.135068 -0.242880 -1.469301 47 1 0 7.219537 -0.111089 1.337582 48 1 0 5.294168 0.445137 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611090 4.273458 6.297556 0.000000 5 N 5.076021 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336684 8.722107 3.130623 4.811789 7 N 5.930781 4.755723 6.548570 2.772506 1.351440 8 N 7.156587 5.002028 6.401233 4.786119 2.189804 9 N 9.352697 12.862543 15.805354 9.564629 11.110878 10 C 3.861574 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672690 2.969939 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916139 4.081966 6.380806 2.822690 5.029222 15 C 1.749960 4.146127 7.839968 3.023779 4.306951 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660020 18 C 2.538004 6.260423 9.980051 4.400985 5.660025 19 C 6.536687 2.333962 2.345280 4.868687 4.524225 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959376 3.843697 6.111039 4.205485 1.342028 22 C 1.711999 6.008911 10.154262 5.140556 5.872927 23 C 7.497777 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641468 11.141176 5.200955 6.618812 25 C 7.072914 5.395928 6.623952 4.017274 2.090252 26 C 4.702433 8.717207 12.437719 6.551449 7.703891 27 C 4.977163 8.087452 11.095525 4.948517 6.753657 28 C 6.077530 9.996669 13.545174 7.479567 8.732954 29 C 6.294672 9.450580 12.318236 6.117517 7.903755 30 C 6.767082 10.331823 13.496288 7.297486 8.827149 31 C 8.191656 11.723320 14.757302 8.524140 10.067380 32 H 2.767175 2.330598 6.076448 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347246 3.356052 2.059650 35 H 4.384926 4.944285 6.934441 2.537803 5.198535 36 H 4.784365 3.888789 5.444037 3.110446 5.176051 37 H 3.821346 4.585810 7.064991 3.851771 5.940621 38 H 5.208329 4.606879 6.390254 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325147 3.851487 40 H 6.938213 2.570359 2.609892 5.841444 5.229014 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475091 6.139302 4.881645 2.131622 43 H 2.446120 6.819323 11.113513 6.186131 6.699474 44 H 8.006079 6.396810 7.120199 4.610773 3.131544 45 H 4.433167 8.677573 12.667182 7.033020 7.910438 46 H 4.909700 7.483631 10.182661 4.049361 6.146628 47 H 6.775565 10.845082 14.532605 8.508745 9.613695 48 H 7.118542 9.938484 12.445919 6.288307 8.242824 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961560 2.254290 0.000000 9 N 7.613533 10.717267 12.703947 0.000000 10 C 3.235762 2.974540 4.501496 10.398835 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587872 2.428952 3.609079 10.453285 1.547258 13 C 4.676125 3.424843 4.416670 11.841368 1.535096 14 C 3.026077 5.383557 7.029980 10.099527 2.553912 15 C 1.299024 4.887168 6.495372 8.873519 2.558837 16 C 5.525190 4.317747 4.702920 12.939641 2.577686 17 C 5.504701 3.703667 4.731843 12.236848 2.548755 18 C 1.377609 5.989354 7.754178 6.865815 4.444596 19 C 6.855669 5.240294 5.255606 14.236372 3.867901 20 C 6.839785 4.733218 5.278857 13.589976 3.844840 21 C 6.058019 2.198941 1.324467 12.296028 3.606673 22 C 2.315168 6.471076 7.940676 7.774630 4.816462 23 C 7.399787 5.388332 5.502387 14.509181 4.332998 24 C 2.454815 6.710210 8.605064 5.395752 5.557419 25 C 6.398055 1.323694 1.353544 11.752175 4.127460 26 C 3.746092 7.844285 9.621102 4.833156 6.830107 27 C 2.830747 6.577563 8.655452 4.833741 5.641654 28 C 4.880646 8.714347 10.557693 3.511186 7.934393 29 C 4.216399 7.588712 9.681968 3.511444 6.933087 30 C 5.073935 8.604463 10.590380 2.591977 7.984433 31 C 6.468496 9.740347 11.731564 1.163402 9.303314 32 H 3.329301 4.966698 6.102422 10.940439 2.143387 33 H 2.968563 2.734477 4.159905 9.480731 2.160943 34 H 4.072884 3.303540 3.919839 11.137329 2.194398 35 H 2.799421 5.293260 7.178469 9.319606 2.833945 36 H 4.064479 5.510467 6.986893 11.066660 2.768328 37 H 3.257138 6.387247 7.988575 10.134780 3.502390 38 H 3.792947 1.917716 4.052219 9.744486 1.934181 39 H 5.279599 3.545942 4.959967 11.538143 2.710545 40 H 7.586468 6.078229 5.814311 15.074073 4.730549 41 H 7.581750 5.306505 5.862127 14.000316 4.714281 42 H 6.411573 3.228129 2.153178 12.902108 4.016854 43 H 3.359285 7.332856 8.684287 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912054 4.961052 45 H 4.111186 8.215513 9.827884 5.633539 7.108124 46 H 2.449407 5.889119 8.048899 5.652403 4.881272 47 H 5.847215 9.637204 11.398262 3.494347 8.904615 48 H 4.844644 7.766206 9.923086 3.495020 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815307 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456917 5.914941 4.280825 2.221020 19 C 4.438909 4.407590 2.451918 4.834983 5.829539 20 C 4.749063 4.804739 2.442773 4.687729 6.175805 21 C 4.909970 2.534015 3.634285 6.129011 5.439131 22 C 3.914234 4.585997 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178726 6.532364 24 C 4.942829 5.583229 7.054539 5.333738 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689095 8.337990 6.625883 4.732209 27 C 5.223852 5.876627 7.086700 5.359250 4.123780 28 C 7.366348 7.826524 9.445901 7.697991 5.979922 29 C 6.586737 7.141852 8.356894 6.633960 5.509478 30 C 7.548959 8.030056 9.459901 7.706659 6.310242 31 C 8.923370 9.354437 10.760412 9.011865 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149988 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133523 35 H 2.167484 4.190854 3.542960 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147926 5.092845 3.427755 5.608320 6.468607 41 H 5.633685 5.711340 3.427793 5.397095 7.034010 42 H 5.103206 2.873568 3.943552 6.408207 5.626155 43 H 4.947983 5.465547 7.199425 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835693 8.595084 6.947580 4.863984 46 H 4.570928 5.313028 6.256321 4.578590 3.716677 47 H 8.305853 8.711138 10.422624 8.681129 6.876337 48 H 7.049106 7.595979 8.616034 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826212 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759378 1.391799 8.160930 2.425642 0.000000 21 C 3.781936 4.309090 6.827705 4.543821 4.997725 22 C 6.662665 7.301191 1.373789 8.015534 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809783 1.470284 9.276030 9.177969 25 C 4.912272 4.342229 7.250699 5.585240 5.076680 26 C 9.127139 9.158307 2.511244 10.494088 10.524981 27 C 8.141436 7.607236 2.482764 9.440186 8.975464 28 C 10.326679 10.156573 3.780618 11.685550 11.535630 29 C 9.462905 8.776593 3.762792 10.744854 10.134643 30 C 10.483255 9.991345 4.273867 11.805500 11.364379 31 C 11.829933 11.210465 5.702423 13.137653 12.573653 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631948 5.471891 5.749149 34 H 2.893266 4.122092 4.798453 4.169408 5.116613 35 H 4.551057 3.846270 4.098305 5.569245 4.994393 36 H 3.348155 3.009695 5.347766 4.130152 3.848996 37 H 4.528223 4.636796 4.296982 5.490214 5.579935 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715129 4.803156 7.102602 4.405541 5.371459 43 H 7.581450 8.341011 2.220576 8.923365 9.593658 44 H 5.798580 4.892434 7.953258 6.368216 5.533496 45 H 9.240337 9.540983 2.745890 10.611612 10.883463 46 H 7.391800 6.661221 2.670874 8.643299 8.014877 47 H 11.250940 11.180286 4.655777 12.619529 12.558977 48 H 9.811075 8.868334 4.630101 11.037147 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078015 8.854797 0.000000 24 C 7.823433 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632891 7.946845 0.000000 26 C 8.830266 3.025628 11.106184 1.403779 9.024816 27 C 8.032860 3.778118 9.783942 1.403216 7.807799 28 C 9.876329 4.409610 12.213752 2.425955 9.857755 29 C 9.167435 4.960032 11.019376 2.426836 8.751949 30 C 10.034480 5.219198 12.180152 2.803776 9.737858 31 C 11.263338 6.624126 13.451894 4.232350 10.817666 32 H 4.950267 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824895 6.132039 4.663799 3.871283 34 H 2.646806 4.614916 5.108096 6.065316 4.137732 35 H 6.410597 4.871280 5.727696 4.901449 6.527717 36 H 6.153623 5.781508 4.316244 6.398544 6.582297 37 H 7.009709 4.634062 5.932962 5.355649 7.593195 38 H 3.677148 5.671166 5.124533 5.635072 3.138956 39 H 4.687794 7.285972 3.372928 7.434837 4.276837 40 H 5.058139 8.515195 2.162733 9.989966 6.336344 41 H 5.779368 9.439990 2.145523 9.850645 5.539569 42 H 1.081145 6.945175 5.175751 8.213074 3.150613 43 H 7.615005 1.080595 9.826190 2.948846 8.471492 44 H 3.136743 8.480606 6.223378 8.508403 1.081491 45 H 8.948862 2.727888 11.342887 2.165832 9.369465 46 H 7.466712 4.044491 8.888286 2.147339 7.141186 47 H 10.706412 5.068263 13.198816 3.408811 10.746631 48 H 9.522080 5.902193 11.179451 3.409985 8.886778 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709021 5.019924 6.821944 6.254590 7.062831 34 H 7.066333 6.557756 8.293690 7.863605 8.651907 35 H 6.254988 4.669770 7.192693 5.859577 7.028231 36 H 7.706555 6.350936 8.763821 7.593392 8.719439 37 H 6.541199 5.516457 7.632875 6.771307 7.738041 38 H 6.935128 5.328754 7.797754 6.404054 7.570797 39 H 8.812850 7.053857 9.703377 8.130880 9.404695 40 H 11.149489 10.261827 12.389687 11.593940 12.599083 41 H 11.223920 9.516636 12.161602 10.598251 11.881835 42 H 9.152617 8.580202 10.278476 9.770489 10.565508 43 H 2.917211 4.325200 4.254247 5.325423 5.300693 44 H 9.583807 8.221567 10.304623 9.045227 10.061249 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382603 3.251909 0.000000 34 H 10.015073 2.606379 1.778881 0.000000 35 H 8.269179 3.059450 4.266263 4.749375 0.000000 36 H 9.998152 2.496839 4.716691 4.527045 1.776031 37 H 9.045685 2.473872 4.854810 4.877635 1.774132 38 H 8.740653 4.034336 2.600976 3.460924 3.492645 39 H 10.555170 4.319274 4.530193 4.581159 3.546190 40 H 13.957919 4.494148 6.149627 4.650796 6.438276 41 H 13.028262 5.806235 6.602098 6.116076 5.556456 42 H 11.840190 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143132 4.667249 5.397769 5.926850 44 H 11.044500 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844875 5.868294 7.052339 6.736060 46 H 4.596569 5.573802 4.582412 6.085439 3.783604 47 H 2.676179 8.956406 7.685816 9.113623 8.221452 48 H 2.676178 8.048918 6.775401 8.409878 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990171 4.822093 0.000000 39 H 3.171342 4.712109 2.412165 0.000000 40 H 4.931363 6.132854 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420183 7.187038 4.508452 5.357783 4.701602 43 H 6.815406 5.592373 6.667624 8.347280 9.354837 44 H 7.266330 8.338926 3.662990 4.661165 7.154570 45 H 8.031580 6.781801 7.433654 9.307548 11.178284 46 H 5.501265 4.870149 4.465328 6.052567 9.516696 47 H 9.757905 8.562244 8.810778 10.753824 13.285726 48 H 7.826649 7.162439 6.520255 8.117450 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610406 0.000000 44 H 5.807188 4.167816 9.291419 0.000000 45 H 11.654934 9.149048 2.249730 10.010198 0.000000 46 H 8.508124 8.074592 4.798810 7.531732 4.298448 47 H 13.207332 11.061494 4.700637 11.199052 2.451514 48 H 10.550392 10.211789 6.348172 9.065245 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112462405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2516 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3551 3031. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003158 -0.000002144 2 9 0.000000306 -0.000002313 -0.000000783 3 9 -0.000000185 0.000001414 -0.000000211 4 8 -0.000000176 0.000001439 0.000000576 5 7 -0.000000083 -0.000001040 0.000003155 6 7 0.000000085 -0.000000224 -0.000001348 7 7 -0.000000094 0.000000370 0.000003591 8 7 0.000000068 -0.000001251 0.000005316 9 7 -0.000000325 0.000002436 -0.000000007 10 6 -0.000000016 0.000000003 0.000000111 11 6 0.000000081 -0.000000325 -0.000001664 12 6 0.000000141 -0.000001421 0.000001306 13 6 -0.000000073 0.000000438 -0.000000021 14 6 -0.000000006 0.000001100 -0.000002862 15 6 0.000000205 -0.000001097 -0.000001628 16 6 0.000000089 -0.000000783 -0.000000383 17 6 -0.000000222 0.000001972 0.000000368 18 6 0.000000203 -0.000001188 -0.000001518 19 6 0.000000115 -0.000000477 -0.000000463 20 6 -0.000000317 0.000002343 0.000000259 21 6 -0.000000010 -0.000001793 0.000003811 22 6 0.000000411 -0.000002828 -0.000001854 23 6 -0.000000121 0.000001108 -0.000000148 24 6 0.000000101 -0.000000443 -0.000001173 25 6 -0.000000366 0.000000355 0.000005167 26 6 0.000000160 -0.000001369 -0.000001288 27 6 -0.000000113 0.000001231 -0.000000753 28 6 0.000000099 -0.000000646 -0.000000883 29 6 -0.000000325 0.000001961 -0.000000478 30 6 -0.000000162 0.000001059 -0.000000577 31 6 -0.000000032 0.000001865 -0.000000352 32 1 0.000000250 -0.000001349 -0.000002136 33 1 0.000000138 -0.000001483 0.000001436 34 1 0.000000271 -0.000002491 0.000000866 35 1 -0.000000160 0.000002066 -0.000002440 36 1 -0.000000075 0.000001577 -0.000002906 37 1 0.000000068 0.000000726 -0.000004101 38 1 -0.000000268 0.000001568 0.000001812 39 1 -0.000000371 0.000002936 0.000000637 40 1 0.000000202 -0.000001450 -0.000000821 41 1 -0.000000453 0.000003569 0.000000524 42 1 0.000000286 -0.000003011 0.000003383 43 1 0.000000530 -0.000003819 -0.000001995 44 1 -0.000000359 0.000001168 0.000006078 45 1 0.000000420 -0.000002631 -0.000001613 46 1 -0.000000194 0.000001927 -0.000000631 47 1 0.000000227 -0.000001323 -0.000001080 48 1 -0.000000382 0.000003281 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000032 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 64 DE= 5.68D-11 DEPred=-1.92D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00034 0.00234 0.00300 0.00345 0.00462 Eigenvalues --- 0.00540 0.00991 0.01245 0.01389 0.01497 Eigenvalues --- 0.01799 0.01813 0.01919 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02164 0.02174 Eigenvalues --- 0.02185 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02460 Eigenvalues --- 0.02506 0.02708 0.02966 0.03600 0.03828 Eigenvalues --- 0.04763 0.04898 0.05225 0.05591 0.05614 Eigenvalues --- 0.05673 0.05877 0.06077 0.06119 0.06637 Eigenvalues --- 0.07233 0.07953 0.08858 0.09339 0.12341 Eigenvalues --- 0.14051 0.14914 0.15387 0.15925 0.15999 Eigenvalues --- 0.16001 0.16004 0.16009 0.16018 0.16028 Eigenvalues --- 0.16067 0.16103 0.16263 0.16481 0.17430 Eigenvalues --- 0.17966 0.18526 0.19724 0.21297 0.22015 Eigenvalues --- 0.22496 0.22770 0.23212 0.23698 0.24056 Eigenvalues --- 0.24126 0.24444 0.24727 0.24956 0.25017 Eigenvalues --- 0.25211 0.25739 0.25885 0.26395 0.26674 Eigenvalues --- 0.28019 0.28630 0.29309 0.30886 0.31612 Eigenvalues --- 0.32308 0.32865 0.33986 0.34442 0.34469 Eigenvalues --- 0.34525 0.34537 0.34783 0.34972 0.35273 Eigenvalues --- 0.35399 0.35418 0.35468 0.35497 0.35535 Eigenvalues --- 0.35553 0.35621 0.35893 0.36041 0.36177 Eigenvalues --- 0.38474 0.41106 0.41849 0.41956 0.42468 Eigenvalues --- 0.42790 0.43555 0.44203 0.45481 0.45848 Eigenvalues --- 0.46571 0.46968 0.47274 0.47525 0.47649 Eigenvalues --- 0.47752 0.48646 0.49842 0.51821 0.51879 Eigenvalues --- 0.52968 0.54218 0.55360 0.56871 0.61240 Eigenvalues --- 0.63030 0.65000 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.79364107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.43861440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 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0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.135405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714718 2.562756 2 9 0 -3.569169 -1.142473 1.732046 3 9 0 -7.010395 -1.112115 -1.437991 4 8 0 -0.873535 0.290013 -1.258605 5 7 0 -2.130516 2.040723 0.730504 6 7 0 1.550225 -1.017795 0.229951 7 7 0 -1.823167 2.743040 -0.382455 8 7 0 -3.484516 3.761628 0.750778 9 7 0 8.660714 0.930233 -1.670576 10 6 0 -1.561266 -0.209915 -0.138854 11 6 0 -0.886749 -1.562368 0.256231 12 6 0 -1.438003 0.801598 1.025473 13 6 0 -3.038201 -0.457653 -0.476211 14 6 0 -0.805351 -2.513873 -0.940623 15 6 0 0.478383 -1.383455 0.866276 16 6 0 -3.968977 -0.907351 0.461964 17 6 0 -3.519370 -0.242682 -1.770082 18 6 0 2.652124 -0.968668 1.055306 19 6 0 -5.304187 -1.134700 0.170947 20 6 0 -4.851030 -0.456772 -2.113523 21 6 0 -3.121918 2.659761 1.390015 22 6 0 2.404187 -1.316218 2.361076 23 6 0 -5.722453 -0.899755 -1.130579 24 6 0 3.948803 -0.565559 0.491516 25 6 0 -2.665447 3.762664 -0.326814 26 6 0 5.113893 -0.523173 1.273414 27 6 0 4.033586 -0.211527 -0.863655 28 6 0 6.325801 -0.139758 0.723527 29 6 0 5.240548 0.173520 -1.425433 30 6 0 6.396653 0.211852 -0.633128 31 6 0 7.644482 0.607775 -1.204961 32 1 0 -1.527103 -2.012030 1.021027 33 1 0 -0.379990 1.026572 1.182267 34 1 0 -1.859165 0.401392 1.947517 35 1 0 -0.152182 -2.100748 -1.710630 36 1 0 -1.796874 -2.678114 -1.370158 37 1 0 -0.404011 -3.479887 -0.623385 38 1 0 -1.072137 1.245291 -1.315367 39 1 0 -2.815617 0.095371 -2.522224 40 1 0 -5.989097 -1.482353 0.935067 41 1 0 -5.210921 -0.286401 -3.121910 42 1 0 -3.535318 2.283159 2.315297 43 1 0 3.087301 -1.361213 3.197148 44 1 0 -2.679731 4.528929 -1.089872 45 1 0 5.081148 -0.792880 2.323714 46 1 0 3.135018 -0.242717 -1.469247 47 1 0 7.219545 -0.111200 1.337565 48 1 0 5.294106 0.445361 -2.474323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753040 4.678899 0.000000 4 O 4.611117 4.273459 6.297555 0.000000 5 N 5.076057 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336669 8.722107 3.130618 4.811751 7 N 5.930822 4.755717 6.548566 2.772504 1.351440 8 N 7.156623 5.002026 6.401243 4.786121 2.189804 9 N 9.352698 12.862503 15.805346 9.564596 11.110762 10 C 3.861592 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090262 6.369628 2.392952 3.841115 12 C 3.672723 2.969937 6.386118 2.407770 1.449832 13 C 5.017685 2.372194 4.139042 2.420108 2.919236 14 C 3.916123 4.081983 6.380821 2.822683 5.029222 15 C 1.749959 4.146119 7.839966 3.023788 4.306946 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259431 3.616214 3.612957 2.746965 3.660026 18 C 2.538004 6.260405 9.980049 4.400992 5.659998 19 C 6.536681 2.333962 2.345280 4.868686 4.524224 20 C 7.405272 4.111174 2.355563 4.136307 4.661241 21 C 5.959409 3.843696 6.111049 4.205487 1.342028 22 C 1.711999 6.008898 10.154257 5.140577 5.872935 23 C 7.497774 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641443 11.141174 5.200949 6.618758 25 C 7.072954 5.395923 6.623953 4.017274 2.090252 26 C 4.702434 8.717193 12.437723 6.551464 7.703881 27 C 4.977162 8.087410 11.095515 4.948471 6.753527 28 C 6.077532 9.996649 13.545175 7.479571 8.732918 29 C 6.294671 9.450536 12.318224 6.117468 7.903614 30 C 6.767082 10.331788 13.496282 7.297462 8.827054 31 C 8.191656 11.723282 14.757295 8.524111 10.067272 32 H 2.767171 2.330603 6.076439 3.305038 4.107715 33 H 3.271182 3.895879 7.443253 2.596913 2.072905 34 H 3.416413 2.313884 6.347247 3.356052 2.059650 35 H 4.384911 4.944301 6.934466 2.537798 5.198532 36 H 4.784352 3.888816 5.444057 3.110430 5.176053 37 H 3.821317 4.585825 7.065001 3.851767 5.940621 38 H 5.208364 4.606877 6.390251 0.977354 2.436898 39 H 6.469744 4.494320 4.497749 2.325146 3.851493 40 H 6.938203 2.570359 2.609891 5.841443 5.229011 41 H 8.360960 5.195103 2.599133 4.755741 5.453942 42 H 5.866928 3.475095 6.139318 4.881649 2.131622 43 H 2.446121 6.819308 11.113507 6.186154 6.699487 44 H 8.006122 6.396805 7.120198 4.610772 3.131545 45 H 4.433171 8.677573 12.667192 7.033058 7.910482 46 H 4.909697 7.483579 10.182644 4.049279 6.146450 47 H 6.775567 10.845068 14.532610 8.508761 9.613685 48 H 7.118540 9.938430 12.445901 6.288234 8.242640 6 7 8 9 10 6 N 0.000000 7 N 5.089076 0.000000 8 N 6.961521 2.254289 0.000000 9 N 7.613532 10.717149 12.703794 0.000000 10 C 3.235748 2.974538 4.501499 10.398797 0.000000 11 C 2.497218 4.452116 5.944570 10.053840 1.562112 12 C 3.587834 2.428953 3.609079 10.453197 1.547258 13 C 4.676117 3.424841 4.416677 11.841340 1.535096 14 C 3.026092 5.383552 7.029984 10.099559 2.553911 15 C 1.299024 4.887169 6.495367 8.873518 2.558838 16 C 5.525180 4.317743 4.702923 12.939611 2.577687 17 C 5.504700 3.703668 4.731855 12.236833 2.548755 18 C 1.377609 5.989337 7.754147 6.865815 4.444590 19 C 6.855663 5.240289 5.255610 14.236349 3.867902 20 C 6.839786 4.733218 5.278871 13.589967 3.844841 21 C 6.057978 2.198941 1.324467 12.295890 3.606677 22 C 2.315168 6.471094 7.940681 7.774631 4.816469 23 C 7.399785 5.388328 5.502396 14.509168 4.332998 24 C 2.454814 6.710163 8.604999 5.395752 5.557402 25 C 6.398021 1.323694 1.353544 11.752034 4.127460 26 C 3.746091 7.844287 9.621087 4.833157 6.830108 27 C 2.830746 6.577429 8.655300 4.833741 5.641605 28 C 4.880645 8.714321 10.557646 3.511186 7.934384 29 C 4.216398 7.588564 9.681796 3.511445 6.933036 30 C 5.073933 8.604370 10.590260 2.591977 7.984401 31 C 6.468494 9.740238 11.731424 1.163402 9.303279 32 H 3.329303 4.966700 6.102428 10.940441 2.143387 33 H 2.968513 2.734479 4.159904 9.480629 2.160942 34 H 4.072845 3.303541 3.919839 11.137241 2.194398 35 H 2.799434 5.293253 7.178471 9.319634 2.833946 36 H 4.064490 5.510459 6.986901 11.066688 2.768326 37 H 3.257164 6.387243 7.988578 10.134841 3.502389 38 H 3.792934 1.917714 4.052220 9.744425 1.934181 39 H 5.279601 3.545945 4.959981 11.538132 2.710544 40 H 7.586461 6.078223 5.814313 15.074048 4.730549 41 H 7.581754 5.306506 5.862143 14.000315 4.714282 42 H 6.411530 3.228129 2.153177 12.901968 4.016859 43 H 3.359285 7.332881 8.684297 7.746509 5.836400 44 H 7.099338 2.103221 2.150446 11.911907 4.961052 45 H 4.111185 8.215573 9.827933 5.633539 7.108147 46 H 2.449405 5.888926 8.048697 5.652404 4.881199 47 H 5.847214 9.637208 11.398248 3.494347 8.904617 48 H 4.844643 7.766003 9.922858 3.495020 7.271858 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906165 3.070722 0.000000 15 C 1.505906 2.910727 3.876305 2.488112 0.000000 16 C 3.157768 3.105459 1.395974 3.815323 4.491007 17 C 3.574662 3.638370 1.397083 3.634860 4.922781 18 C 3.676224 4.456890 5.914936 4.280832 2.221020 19 C 4.438911 4.407589 2.451918 4.835001 5.829535 20 C 4.749062 4.804741 2.442773 4.687737 6.175806 21 C 4.909972 2.534015 3.634292 6.129017 5.439123 22 C 3.914234 4.586001 6.197331 4.757807 2.438784 23 C 5.074084 5.089172 2.798010 5.178740 6.532362 24 C 4.942829 5.583181 7.054528 5.333754 3.585139 25 C 5.644438 3.478967 4.239380 6.575077 6.147331 26 C 6.174326 6.689084 8.337992 6.625881 4.732209 27 C 5.223851 5.876522 7.086668 5.359294 4.123778 28 C 7.366347 7.826492 9.445896 7.697996 5.979922 29 C 6.586735 7.141742 8.356859 6.634005 5.509476 30 C 7.548958 8.029981 9.459879 7.706685 6.310241 31 C 8.923369 9.354354 10.760387 9.011894 7.720622 32 H 1.094149 2.815041 2.634620 2.149615 2.107375 33 H 2.795882 1.092973 3.466923 4.149981 2.577767 34 H 2.768103 1.089820 2.828876 4.236820 3.133510 35 H 2.167484 4.190848 3.542973 1.090969 2.748194 36 H 2.172178 4.239838 2.696382 1.092975 3.443047 37 H 2.164172 4.703083 4.011797 1.093114 2.718959 38 H 3.222924 2.410447 2.733059 3.787205 3.751531 39 H 3.766755 3.870754 2.131091 3.653873 4.951696 40 H 5.147929 5.092844 3.427755 5.608340 6.468602 41 H 5.633683 5.711342 3.427793 5.397100 7.034012 42 H 5.103210 2.873569 3.943564 6.408217 5.626145 43 H 4.947983 5.465556 7.199427 5.796767 3.498558 44 H 6.490815 4.462014 5.036971 7.289488 6.982584 45 H 6.362578 6.835724 8.595102 6.947559 4.863985 46 H 4.570926 5.312885 6.256272 4.578657 3.716673 47 H 8.305852 8.711128 10.422627 8.681125 6.876337 48 H 7.049104 7.595839 8.615986 6.950732 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647916 6.826215 0.000000 19 C 1.385340 2.783678 8.007031 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781941 4.309102 6.827671 4.543826 4.997738 22 C 6.662658 7.301197 1.373789 8.015526 8.567313 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925209 7.809781 1.470284 9.276019 9.177969 25 C 4.912271 4.342235 7.250677 5.585238 5.076686 26 C 9.127134 9.158317 2.511244 10.494084 10.524991 27 C 8.141403 7.607215 2.482763 9.440162 8.975451 28 C 10.326668 10.156578 3.780619 11.685542 11.535636 29 C 9.462870 8.776570 3.762792 10.744827 10.134628 30 C 10.483230 9.991335 4.273867 11.805482 11.364374 31 C 11.829906 11.210452 5.702423 13.137632 12.573646 32 H 2.737812 3.858757 4.307634 3.969724 4.826253 33 H 4.140014 4.492558 3.631916 5.471890 5.749151 34 H 2.893265 4.122094 4.798419 4.169407 5.116614 35 H 4.551075 3.846284 4.098309 5.569268 4.994412 36 H 3.348178 3.009694 5.347772 4.130178 3.849002 37 H 4.528234 4.636795 4.296997 5.490227 5.579939 38 H 4.022991 2.899962 4.938808 5.077769 4.220676 39 H 3.352771 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657311 1.083441 3.411878 41 H 3.843456 2.165801 8.929843 3.401649 1.084155 42 H 3.715139 4.803171 7.102562 4.405553 5.371477 43 H 7.581442 8.341018 2.220576 8.923355 9.593661 44 H 5.798576 4.892438 7.953241 6.368212 5.533499 45 H 9.240344 9.541005 2.745891 10.611617 10.883482 46 H 7.391756 6.661184 2.670873 8.643266 8.014853 47 H 11.250935 11.180297 4.655777 12.619525 12.558989 48 H 9.811030 8.868298 4.630101 11.037113 10.191555 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078025 8.854794 0.000000 24 C 7.823369 2.538618 9.812037 0.000000 25 C 2.090996 7.662963 5.632892 7.946791 0.000000 26 C 8.830246 3.025630 11.106187 1.403779 9.024814 27 C 8.032718 3.778117 9.783926 1.403216 7.807653 28 C 9.876281 4.409612 12.213752 2.425954 9.857721 29 C 9.167278 4.960031 11.019358 2.426836 8.751782 30 C 10.034369 5.219199 12.180142 2.803776 9.737749 31 C 11.263211 6.624127 13.451882 4.232350 10.817537 32 H 4.950274 4.211286 4.844329 5.688428 6.038178 33 H 3.198224 3.824905 6.132039 4.663740 3.871284 34 H 2.646807 4.614909 5.108097 6.065264 4.137732 35 H 6.410599 4.871273 5.727719 4.901462 6.527714 36 H 6.153633 5.781504 4.316262 6.398557 6.582295 37 H 7.009714 4.634053 5.932972 5.355680 7.593194 38 H 3.677149 5.671190 5.124530 5.635055 3.138956 39 H 4.687807 7.285984 3.372928 7.434840 4.276847 40 H 5.058142 8.515182 2.162733 9.989951 6.336340 41 H 5.779383 9.439996 2.145523 9.850651 5.539577 42 H 1.081145 6.945166 5.175767 8.213005 3.150613 43 H 7.615009 1.080595 9.826186 2.948847 8.471513 44 H 3.136743 8.480626 6.223377 8.508352 1.081491 45 H 8.948900 2.727892 11.342899 2.165832 9.369526 46 H 7.466526 4.044489 8.888261 2.147339 7.140982 47 H 10.706393 5.068265 13.198820 3.408811 10.746630 48 H 9.521877 5.902192 11.179425 3.409985 8.886550 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141262 8.078491 7.520831 8.394509 33 H 5.709007 5.019794 6.821906 6.254458 7.062741 34 H 7.066313 6.557657 8.293652 7.863501 8.651831 35 H 6.254983 4.669815 7.192695 5.859622 7.028255 36 H 7.706552 6.350974 8.763825 7.593431 8.719461 37 H 6.541198 5.516537 7.632890 6.771389 7.738091 38 H 6.935144 5.328674 7.797752 6.403968 7.570751 39 H 8.812866 7.053837 9.703387 8.130859 9.404689 40 H 11.149480 10.261802 12.389675 11.593913 12.599062 41 H 11.223935 9.516629 12.161613 10.598244 11.881837 42 H 9.152588 8.580064 10.278421 9.770336 10.565395 43 H 2.917215 4.325200 4.254250 5.325424 5.300694 44 H 9.583811 8.221418 10.304594 9.045055 10.061139 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382505 3.251917 0.000000 34 H 10.014990 2.606387 1.778881 0.000000 35 H 8.269206 3.059450 4.266249 4.749372 0.000000 36 H 9.998178 2.496840 4.716686 4.527052 1.776031 37 H 9.045742 2.473870 4.854805 4.877636 1.774132 38 H 8.740598 4.034337 2.600977 3.460924 3.492639 39 H 10.555161 4.319264 4.530195 4.581161 3.546197 40 H 13.957895 4.494145 6.149626 4.650794 6.438300 41 H 13.028263 5.806224 6.602100 6.116078 5.556474 42 H 11.840062 4.914947 3.580344 2.546723 6.846338 43 H 6.635012 5.143130 4.667265 5.397766 5.926841 44 H 11.044368 6.969116 4.766333 5.189954 7.122251 45 H 4.580837 6.844874 5.868333 7.052358 6.736036 46 H 4.596570 5.573805 4.582237 6.085311 3.783679 47 H 2.676179 8.956406 7.685803 9.113604 8.221444 48 H 2.676178 8.048921 6.775236 8.409749 6.060358 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990157 4.822089 0.000000 39 H 3.171326 4.712102 2.412166 0.000000 40 H 4.931393 6.132871 6.056484 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498570 4.300572 42 H 6.420202 7.187047 4.508454 5.357798 4.701611 43 H 6.815400 5.592362 6.667652 8.347293 9.354821 44 H 7.266324 8.338924 3.662989 4.661173 7.154564 45 H 8.031562 6.781767 7.433705 9.307578 11.178284 46 H 5.501321 4.870265 4.465198 6.052530 9.516664 47 H 9.757901 8.562241 8.810795 10.753842 13.285718 48 H 7.826703 7.162547 6.520131 8.117413 11.943647 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485523 7.610400 0.000000 44 H 5.807194 4.167815 9.291446 0.000000 45 H 11.654956 9.149075 2.249737 10.010268 0.000000 46 H 8.508107 8.074416 4.798808 7.531523 4.298448 47 H 13.207350 11.061464 4.700641 11.199059 2.451514 48 H 10.550375 10.211596 6.348172 9.065005 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741235 0.0623015 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3126449489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3205 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000000557 -0.000003150 -0.000001989 2 9 0.000000327 -0.000002319 -0.000000805 3 9 -0.000000164 0.000001418 -0.000000223 4 8 -0.000000208 0.000001541 0.000000629 5 7 0.000000014 -0.000001028 0.000002861 6 7 0.000000032 -0.000000227 -0.000001427 7 7 -0.000000202 0.000000378 0.000003847 8 7 -0.000000171 -0.000001034 0.000005289 9 7 -0.000000191 0.000002454 -0.000000061 10 6 -0.000000054 0.000000145 0.000000015 11 6 0.000000177 -0.000000467 -0.000001653 12 6 0.000000099 -0.000001385 0.000001347 13 6 -0.000000004 0.000000377 0.000000208 14 6 -0.000000034 0.000001157 -0.000002807 15 6 0.000000142 -0.000001020 -0.000001767 16 6 0.000000201 -0.000000756 -0.000000476 17 6 -0.000000295 0.000001991 0.000000290 18 6 0.000000323 -0.000001203 -0.000001452 19 6 0.000000029 -0.000000495 -0.000000518 20 6 -0.000000208 0.000002379 0.000000238 21 6 0.000000109 -0.000001875 0.000003825 22 6 0.000000331 -0.000002790 -0.000001894 23 6 -0.000000171 0.000001053 -0.000000069 24 6 0.000000026 -0.000000436 -0.000001205 25 6 -0.000000162 0.000000191 0.000005089 26 6 0.000000159 -0.000001372 -0.000001260 27 6 -0.000000113 0.000001193 -0.000000596 28 6 0.000000230 -0.000000557 -0.000001107 29 6 -0.000000144 0.000002005 -0.000000515 30 6 -0.000000103 0.000001031 -0.000000520 31 6 -0.000000392 0.000001778 -0.000000209 32 1 0.000000205 -0.000001341 -0.000002145 33 1 0.000000124 -0.000001518 0.000001430 34 1 0.000000282 -0.000002509 0.000000896 35 1 -0.000000159 0.000002054 -0.000002456 36 1 -0.000000090 0.000001569 -0.000002922 37 1 0.000000078 0.000000710 -0.000004098 38 1 -0.000000242 0.000001505 0.000001799 39 1 -0.000000410 0.000002952 0.000000640 40 1 0.000000207 -0.000001456 -0.000000825 41 1 -0.000000444 0.000003566 0.000000551 42 1 0.000000240 -0.000003078 0.000003453 43 1 0.000000515 -0.000003822 -0.000002009 44 1 -0.000000375 0.000001193 0.000006090 45 1 0.000000370 -0.000002632 -0.000001629 46 1 -0.000000228 0.000001919 -0.000000673 47 1 0.000000170 -0.000001333 -0.000001111 48 1 -0.000000384 0.000003245 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 65 DE= -1.32D-11 DEPred=-1.14D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00211 0.00291 0.00329 0.00463 Eigenvalues --- 0.00550 0.00989 0.01245 0.01387 0.01498 Eigenvalues --- 0.01798 0.01819 0.01918 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02164 0.02174 Eigenvalues --- 0.02187 0.02189 0.02204 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02699 0.02955 0.03595 0.03831 Eigenvalues --- 0.04760 0.04909 0.05234 0.05592 0.05616 Eigenvalues --- 0.05674 0.05888 0.06089 0.06114 0.06644 Eigenvalues --- 0.07234 0.07975 0.08845 0.09349 0.12352 Eigenvalues --- 0.14022 0.14909 0.15384 0.15930 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16018 0.16028 Eigenvalues --- 0.16060 0.16103 0.16263 0.16486 0.17432 Eigenvalues --- 0.18004 0.18529 0.19808 0.21238 0.21995 Eigenvalues --- 0.22485 0.22770 0.23219 0.23710 0.24056 Eigenvalues --- 0.24144 0.24451 0.24730 0.24958 0.25017 Eigenvalues --- 0.25210 0.25746 0.25880 0.26371 0.26633 Eigenvalues --- 0.28030 0.28633 0.29326 0.30866 0.31611 Eigenvalues --- 0.32389 0.32900 0.33902 0.34441 0.34460 Eigenvalues --- 0.34524 0.34536 0.34785 0.34972 0.35276 Eigenvalues --- 0.35399 0.35419 0.35467 0.35499 0.35534 Eigenvalues --- 0.35553 0.35619 0.35891 0.36040 0.36195 Eigenvalues --- 0.38451 0.41101 0.41850 0.41964 0.42491 Eigenvalues --- 0.42802 0.43563 0.44204 0.45434 0.45852 Eigenvalues --- 0.46578 0.46963 0.47282 0.47522 0.47651 Eigenvalues --- 0.47747 0.48637 0.49816 0.51860 0.51971 Eigenvalues --- 0.52972 0.54191 0.55382 0.56897 0.61311 Eigenvalues --- 0.62990 0.65089 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.57875491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36123 0.63877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.095718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714699 2.562754 2 9 0 -3.569171 -1.142491 1.732035 3 9 0 -7.010389 -1.112120 -1.438011 4 8 0 -0.873535 0.290035 -1.258593 5 7 0 -2.130532 2.040722 0.730526 6 7 0 1.550229 -1.017790 0.229945 7 7 0 -1.823181 2.743051 -0.382424 8 7 0 -3.484544 3.761618 0.750809 9 7 0 8.660732 0.930183 -1.670589 10 6 0 -1.561268 -0.209906 -0.138849 11 6 0 -0.886746 -1.562360 0.256226 12 6 0 -1.438014 0.801597 1.025487 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805345 -2.513856 -0.940634 15 6 0 0.478386 -1.383445 0.866272 16 6 0 -3.968976 -0.907360 0.461955 17 6 0 -3.519366 -0.242667 -1.770084 18 6 0 2.652126 -0.968658 1.055302 19 6 0 -5.304185 -1.134712 0.170932 20 6 0 -4.851024 -0.456760 -2.113530 21 6 0 -3.121942 2.659747 1.390038 22 6 0 2.404188 -1.316200 2.361073 23 6 0 -5.722448 -0.899757 -1.130593 24 6 0 3.948808 -0.565557 0.491510 25 6 0 -2.665469 3.762669 -0.326779 26 6 0 5.113886 -0.523114 1.273424 27 6 0 4.033606 -0.211593 -0.863677 28 6 0 6.325797 -0.139713 0.723535 29 6 0 5.240572 0.173441 -1.425457 30 6 0 6.396664 0.211827 -0.633138 31 6 0 7.644497 0.607737 -1.204973 32 1 0 -1.527098 -2.012028 1.021020 33 1 0 -0.380002 1.026575 1.182286 34 1 0 -1.859176 0.401381 1.947526 35 1 0 -0.152179 -2.100724 -1.710639 36 1 0 -1.796869 -2.678099 -1.370168 37 1 0 -0.404001 -3.479871 -0.623402 38 1 0 -1.072141 1.245312 -1.315349 39 1 0 -2.815614 0.095397 -2.522221 40 1 0 -5.989096 -1.482376 0.935047 41 1 0 -5.210913 -0.286380 -3.121916 42 1 0 -3.535344 2.283133 2.315314 43 1 0 3.087301 -1.361195 3.197146 44 1 0 -2.679754 4.528941 -1.089829 45 1 0 5.081128 -0.792764 2.323738 46 1 0 3.135047 -0.242825 -1.469281 47 1 0 7.219531 -0.111111 1.337584 48 1 0 5.294141 0.445228 -2.474361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611107 4.273459 6.297555 0.000000 5 N 5.076042 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336674 8.722107 3.130620 4.811765 7 N 5.930806 4.755719 6.548567 2.772506 1.351440 8 N 7.156608 5.002025 6.401237 4.786121 2.189804 9 N 9.352698 12.862518 15.805351 9.564611 11.110807 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081977 6.380816 2.822686 5.029222 15 C 1.749960 4.146121 7.839967 3.023785 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660024 18 C 2.538004 6.260410 9.980050 4.400989 5.660006 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959395 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008901 10.154258 5.140569 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641451 11.141175 5.200951 6.618777 25 C 7.072938 5.395923 6.623951 4.017274 2.090252 26 C 4.702434 8.717192 12.437719 6.551452 7.703869 27 C 4.977162 8.087430 11.095523 4.948497 6.753592 28 C 6.077531 9.996652 13.545173 7.479565 8.732918 29 C 6.294672 9.450556 12.318233 6.117494 7.903681 30 C 6.767082 10.331801 13.496286 7.297473 8.827090 31 C 8.191656 11.723296 14.757300 8.524123 10.067314 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271164 3.895880 7.443252 2.596913 2.072905 34 H 3.416401 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944296 6.934458 2.537800 5.198533 36 H 4.784357 3.888806 5.444050 3.110436 5.176052 37 H 3.821328 4.585819 7.064998 3.851769 5.940621 38 H 5.208351 4.606877 6.390252 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851492 40 H 6.938205 2.570359 2.609891 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866915 3.475091 6.139310 4.881647 2.131622 43 H 2.446120 6.819311 11.113508 6.186145 6.699480 44 H 8.006105 6.396806 7.120196 4.610773 3.131544 45 H 4.433170 8.677563 12.667183 7.033033 7.910437 46 H 4.909698 7.483607 10.182658 4.049328 6.146549 47 H 6.775566 10.845066 14.532604 8.508747 9.613667 48 H 7.118541 9.938457 12.445915 6.288275 8.242735 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.961535 2.254290 0.000000 9 N 7.613533 10.717196 12.703854 0.000000 10 C 3.235753 2.974539 4.501498 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587848 2.428953 3.609079 10.453230 1.547258 13 C 4.676120 3.424842 4.416674 11.841352 1.535096 14 C 3.026087 5.383555 7.029982 10.099548 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525184 4.317744 4.702920 12.939623 2.577687 17 C 5.504701 3.703668 4.731850 12.236841 2.548755 18 C 1.377609 5.989342 7.754157 6.865815 4.444591 19 C 6.855665 5.240290 5.255606 14.236359 3.867901 20 C 6.839786 4.733218 5.278865 13.589973 3.844841 21 C 6.057992 2.198941 1.324467 12.295944 3.606675 22 C 2.315168 6.471086 7.940677 7.774631 4.816466 23 C 7.399786 5.388329 5.502391 14.509175 4.332998 24 C 2.454814 6.710180 8.605022 5.395752 5.557408 25 C 6.398034 1.323694 1.353544 11.752091 4.127460 26 C 3.746091 7.844270 9.621073 4.833157 6.830102 27 C 2.830746 6.577498 8.655376 4.833741 5.641630 28 C 4.880646 8.714317 10.557647 3.511186 7.934383 29 C 4.216398 7.588638 9.681879 3.511445 6.933061 30 C 5.073934 8.604406 10.590307 2.591977 7.984414 31 C 6.468495 9.740282 11.731479 1.163402 9.303293 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968530 2.734478 4.159905 9.480668 2.160942 34 H 4.072858 3.303541 3.919839 11.137273 2.194398 35 H 2.799430 5.293256 7.178470 9.319624 2.833946 36 H 4.064487 5.510462 6.986898 11.066678 2.768326 37 H 3.257155 6.387245 7.988577 10.134819 3.502389 38 H 3.792939 1.917715 4.052220 9.744450 1.934181 39 H 5.279601 3.545945 4.959976 11.538139 2.710545 40 H 7.586464 6.078224 5.814309 15.074058 4.730549 41 H 7.581753 5.306505 5.862136 14.000318 4.714281 42 H 6.411545 3.228129 2.153178 12.902022 4.016856 43 H 3.359285 7.332871 8.684291 7.746509 5.836396 44 H 7.099350 2.103221 2.150446 11.911967 4.961052 45 H 4.111186 8.215521 9.827880 5.633539 7.108128 46 H 2.449405 5.889036 8.048810 5.652403 4.881240 47 H 5.847215 9.637184 11.398226 3.494347 8.904608 48 H 4.844643 7.766110 9.922977 3.495020 7.271894 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815318 4.491009 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456898 5.914937 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834995 5.829536 20 C 4.749063 4.804740 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585997 6.197329 4.757810 2.438784 23 C 5.074084 5.089172 2.798011 5.178736 6.532363 24 C 4.942829 5.583197 7.054532 5.333749 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689075 8.337986 6.625889 4.732209 27 C 5.223851 5.876574 7.086686 5.359271 4.123779 28 C 7.366348 7.826493 9.445894 7.698000 5.979922 29 C 6.586736 7.141793 8.356877 6.633983 5.509477 30 C 7.548959 8.030009 9.459888 7.706676 6.310241 31 C 8.923370 9.354386 10.760397 9.011884 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133514 35 H 2.167484 4.190851 3.542969 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608333 6.468604 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408213 5.626148 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362579 6.835689 8.595087 6.947579 4.863985 46 H 4.570927 5.312963 6.256302 4.578618 3.716675 47 H 8.305853 8.711115 10.422620 8.681135 6.876337 48 H 7.049105 7.595909 8.616013 6.950700 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827681 4.543822 4.997732 22 C 6.662659 7.301194 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809782 1.470284 9.276023 9.177970 25 C 4.912270 4.342233 7.250684 5.585237 5.076683 26 C 9.127131 9.158310 2.511244 10.494081 10.524984 27 C 8.141420 7.607229 2.482763 9.440175 8.975461 28 C 10.326668 10.156573 3.780619 11.685542 11.535632 29 C 9.462887 8.776584 3.762792 10.744842 10.134639 30 C 10.483240 9.991340 4.273867 11.805489 11.364377 31 C 11.829917 11.210459 5.702423 13.137641 12.573650 32 H 2.737812 3.858760 4.307634 3.969725 4.826256 33 H 4.140014 4.492557 3.631926 5.471890 5.749150 34 H 2.893265 4.122093 4.798429 4.169408 5.116614 35 H 4.551069 3.846279 4.098308 5.569260 4.994406 36 H 3.348170 3.009694 5.347771 4.130170 3.849000 37 H 4.528230 4.636796 4.296993 5.490223 5.579938 38 H 4.022991 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102574 4.405546 5.371470 43 H 7.581444 8.341015 2.220576 8.923357 9.593659 44 H 5.798576 4.892437 7.953246 6.368212 5.533497 45 H 9.240333 9.540990 2.745891 10.611608 10.883469 46 H 7.391781 6.661209 2.670873 8.643287 8.014872 47 H 11.250931 11.180288 4.655777 12.619521 12.558980 48 H 9.811054 8.868321 4.630101 11.037133 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078020 8.854794 0.000000 24 C 7.823391 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632890 7.946811 0.000000 26 C 8.830236 3.025629 11.106183 1.403779 9.024796 27 C 8.032788 3.778118 9.783936 1.403216 7.807728 28 C 9.876283 4.409612 12.213750 2.425955 9.857718 29 C 9.167353 4.960032 11.019370 2.426836 8.751865 30 C 10.034411 5.219199 12.180147 2.803776 9.737792 31 C 11.263260 6.624127 13.451888 4.232350 10.817588 32 H 4.950271 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824899 6.132039 4.663760 3.871284 34 H 2.646806 4.614909 5.108097 6.065281 4.137732 35 H 6.410599 4.871276 5.727711 4.901458 6.527716 36 H 6.153629 5.781506 4.316257 6.398553 6.582295 37 H 7.009711 4.634057 5.932969 5.355670 7.593195 38 H 3.677149 5.671180 5.124531 5.635061 3.138957 39 H 4.687803 7.285980 3.372928 7.434840 4.276844 40 H 5.058139 8.515185 2.162733 9.989956 6.336339 41 H 5.779377 9.439993 2.145523 9.850649 5.539574 42 H 1.081145 6.945166 5.175760 8.213028 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471504 44 H 3.136743 8.480617 6.223376 8.508371 1.081491 45 H 8.948854 2.727890 11.342888 2.165832 9.369470 46 H 7.466628 4.044490 8.888279 2.147339 7.141098 47 H 10.706375 5.068264 13.198814 3.408811 10.746604 48 H 9.521981 5.902193 11.179442 3.409985 8.886670 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708997 5.019856 6.821908 6.254519 7.062774 34 H 7.066307 6.557704 8.293656 7.863548 8.651859 35 H 6.254992 4.669792 7.192700 5.859600 7.028247 36 H 7.706560 6.350954 8.763829 7.593412 8.719454 37 H 6.541210 5.516496 7.632894 6.771350 7.738073 38 H 6.935128 5.328718 7.797745 6.404012 7.570770 39 H 8.812856 7.053852 9.703381 8.130874 9.404693 40 H 11.149479 10.261815 12.389676 11.593927 12.599071 41 H 11.223927 9.516637 12.161607 10.598252 11.881839 42 H 9.152581 8.580131 10.278426 9.770408 10.565437 43 H 2.917213 4.325201 4.254249 5.325424 5.300694 44 H 9.583791 8.221496 10.304589 9.045141 10.061183 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382542 3.251914 0.000000 34 H 10.015020 2.606383 1.778881 0.000000 35 H 8.269197 3.059450 4.266254 4.749373 0.000000 36 H 9.998169 2.496840 4.716688 4.527049 1.776031 37 H 9.045722 2.473871 4.854806 4.877635 1.774132 38 H 8.740621 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319267 4.530195 4.581161 3.546195 40 H 13.957905 4.494146 6.149626 4.650795 6.438292 41 H 13.028265 5.806227 6.602099 6.116078 5.556468 42 H 11.840110 4.914942 3.580345 2.546722 6.846335 43 H 6.635012 5.143130 4.667258 5.397764 5.926845 44 H 11.044422 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844876 5.868292 7.052328 6.736057 46 H 4.596569 5.573803 4.582330 6.085379 3.783636 47 H 2.676179 8.956407 7.685789 9.113594 8.221456 48 H 2.676178 8.048919 6.775317 8.409813 6.060325 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412166 0.000000 40 H 4.931383 6.132865 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420194 7.187042 4.508453 5.357793 4.701606 43 H 6.815402 5.592366 6.667641 8.347288 9.354825 44 H 7.266326 8.338925 3.662990 4.661171 7.154565 45 H 8.031579 6.781800 7.433668 9.307560 11.178277 46 H 5.501289 4.870199 4.465275 6.052557 9.516684 47 H 9.757911 8.562257 8.810775 10.753831 13.285715 48 H 7.826674 7.162490 6.520198 8.117437 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807191 4.167815 9.291435 0.000000 45 H 11.654943 9.149033 2.249734 10.010208 0.000000 46 H 8.508123 8.074512 4.798809 7.531643 4.298448 47 H 13.207339 11.061451 4.700639 11.199029 2.451514 48 H 10.550390 10.211693 6.348173 9.065133 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121493424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000475 -0.000003137 -0.000002072 2 9 0.000000290 -0.000002315 -0.000000804 3 9 -0.000000219 0.000001407 -0.000000234 4 8 -0.000000224 0.000001531 0.000000623 5 7 -0.000000117 -0.000000915 0.000002955 6 7 0.000000068 -0.000000240 -0.000001363 7 7 -0.000000235 0.000000238 0.000003921 8 7 -0.000000178 -0.000001068 0.000005323 9 7 -0.000000352 0.000002428 0.000000002 10 6 -0.000000079 0.000000101 0.000000084 11 6 0.000000123 -0.000000419 -0.000001665 12 6 0.000000076 -0.000001257 0.000001305 13 6 -0.000000129 0.000000368 0.000000034 14 6 -0.000000042 0.000001098 -0.000002845 15 6 0.000000185 -0.000001049 -0.000001695 16 6 0.000000225 -0.000000743 -0.000000490 17 6 -0.000000185 0.000001982 0.000000435 18 6 0.000000228 -0.000001184 -0.000001458 19 6 0.000000097 -0.000000487 -0.000000458 20 6 -0.000000247 0.000002368 0.000000224 21 6 0.000000314 -0.000002098 0.000003821 22 6 0.000000406 -0.000002818 -0.000001868 23 6 -0.000000132 0.000001078 -0.000000095 24 6 0.000000091 -0.000000442 -0.000001193 25 6 -0.000000127 0.000000313 0.000004983 26 6 0.000000172 -0.000001371 -0.000001283 27 6 -0.000000127 0.000001221 -0.000000677 28 6 0.000000119 -0.000000654 -0.000000911 29 6 -0.000000325 0.000001989 -0.000000500 30 6 -0.000000216 0.000001018 -0.000000536 31 6 0.000000039 0.000001889 -0.000000381 32 1 0.000000257 -0.000001353 -0.000002142 33 1 0.000000115 -0.000001510 0.000001435 34 1 0.000000287 -0.000002506 0.000000873 35 1 -0.000000152 0.000002070 -0.000002451 36 1 -0.000000072 0.000001574 -0.000002913 37 1 0.000000075 0.000000714 -0.000004107 38 1 -0.000000230 0.000001511 0.000001783 39 1 -0.000000400 0.000002941 0.000000649 40 1 0.000000198 -0.000001457 -0.000000818 41 1 -0.000000462 0.000003566 0.000000529 42 1 0.000000227 -0.000003014 0.000003424 43 1 0.000000549 -0.000003810 -0.000002021 44 1 -0.000000391 0.000001217 0.000006074 45 1 0.000000367 -0.000002667 -0.000001622 46 1 -0.000000200 0.000001948 -0.000000652 47 1 0.000000231 -0.000001340 -0.000001099 48 1 -0.000000371 0.000003285 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000039 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 66 DE= -4.46D-11 DEPred=-1.10D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00026 0.00219 0.00308 0.00346 0.00468 Eigenvalues --- 0.00535 0.00988 0.01240 0.01384 0.01496 Eigenvalues --- 0.01799 0.01805 0.01919 0.02060 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02163 0.02174 Eigenvalues --- 0.02185 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02459 Eigenvalues --- 0.02506 0.02705 0.02956 0.03666 0.03828 Eigenvalues --- 0.04759 0.04888 0.05223 0.05593 0.05617 Eigenvalues --- 0.05673 0.05866 0.06105 0.06124 0.06654 Eigenvalues --- 0.07261 0.07927 0.08874 0.09341 0.12319 Eigenvalues --- 0.14149 0.14902 0.15516 0.15926 0.15999 Eigenvalues --- 0.16001 0.16004 0.16009 0.16018 0.16029 Eigenvalues --- 0.16088 0.16108 0.16283 0.16499 0.17427 Eigenvalues --- 0.17991 0.18476 0.19731 0.21383 0.22096 Eigenvalues --- 0.22526 0.22804 0.23152 0.23650 0.24082 Eigenvalues --- 0.24134 0.24454 0.24732 0.24957 0.25016 Eigenvalues --- 0.25223 0.25745 0.25880 0.26444 0.26604 Eigenvalues --- 0.28038 0.28637 0.29304 0.30882 0.31780 Eigenvalues --- 0.32321 0.32901 0.34221 0.34441 0.34471 Eigenvalues --- 0.34527 0.34558 0.34784 0.35011 0.35300 Eigenvalues --- 0.35399 0.35420 0.35471 0.35493 0.35536 Eigenvalues --- 0.35567 0.35634 0.35885 0.36075 0.36185 Eigenvalues --- 0.38637 0.41120 0.41874 0.41982 0.42460 Eigenvalues --- 0.42830 0.43499 0.44216 0.45832 0.45998 Eigenvalues --- 0.46572 0.46949 0.47303 0.47560 0.47651 Eigenvalues --- 0.47844 0.48692 0.49846 0.51839 0.52071 Eigenvalues --- 0.52992 0.54541 0.55324 0.56910 0.61223 Eigenvalues --- 0.63131 0.65092 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.09346888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33092 0.66908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 0.00000 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0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11764 0.00000 0.00003 0.00001 0.00004 -3.11760 D90 0.02431 0.00000 0.00003 0.00000 0.00004 0.02434 D91 0.02309 0.00000 0.00003 0.00000 0.00004 0.02313 D92 -3.11815 0.00000 0.00003 0.00000 0.00004 -3.11811 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 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3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.306246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714683 2.562763 2 9 0 -3.569174 -1.142490 1.732036 3 9 0 -7.010384 -1.112132 -1.438019 4 8 0 -0.873533 0.290036 -1.258589 5 7 0 -2.130538 2.040725 0.730522 6 7 0 1.550230 -1.017787 0.229950 7 7 0 -1.823184 2.743053 -0.382428 8 7 0 -3.484553 3.761618 0.750796 9 7 0 8.660732 0.930176 -1.670597 10 6 0 -1.561268 -0.209904 -0.138846 11 6 0 -0.886745 -1.562356 0.256235 12 6 0 -1.438018 0.801602 1.025488 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805343 -2.513856 -0.940622 15 6 0 0.478386 -1.383437 0.866279 16 6 0 -3.968976 -0.907361 0.461954 17 6 0 -3.519363 -0.242671 -1.770084 18 6 0 2.652128 -0.968653 1.055306 19 6 0 -5.304184 -1.134717 0.170928 20 6 0 -4.851019 -0.456768 -2.113533 21 6 0 -3.121952 2.659749 1.390029 22 6 0 2.404190 -1.316188 2.361079 23 6 0 -5.722445 -0.899766 -1.130598 24 6 0 3.948810 -0.565557 0.491511 25 6 0 -2.665473 3.762669 -0.326788 26 6 0 5.113897 -0.523154 1.273413 27 6 0 4.033598 -0.211556 -0.863667 28 6 0 6.325808 -0.139754 0.723522 29 6 0 5.240564 0.173476 -1.425449 30 6 0 6.396665 0.211824 -0.633141 31 6 0 7.644497 0.607731 -1.204979 32 1 0 -1.527097 -2.012022 1.021030 33 1 0 -0.380008 1.026583 1.182289 34 1 0 -1.859183 0.401388 1.947527 35 1 0 -0.152178 -2.100726 -1.710629 36 1 0 -1.796867 -2.678102 -1.370155 37 1 0 -0.403996 -3.479869 -0.623387 38 1 0 -1.072139 1.245313 -1.315347 39 1 0 -2.815609 0.095393 -2.522220 40 1 0 -5.989095 -1.482382 0.935042 41 1 0 -5.210906 -0.286391 -3.121921 42 1 0 -3.535357 2.283136 2.315304 43 1 0 3.087303 -1.361177 3.197152 44 1 0 -2.679756 4.528939 -1.089840 45 1 0 5.081147 -0.792836 2.323719 46 1 0 3.135033 -0.242759 -1.469262 47 1 0 7.219549 -0.111183 1.337562 48 1 0 5.294125 0.445292 -2.474346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611105 4.273458 6.297556 0.000000 5 N 5.076042 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336676 8.722106 3.130619 4.811769 7 N 5.930803 4.755721 6.548570 2.772505 1.351440 8 N 7.156608 5.002026 6.401237 4.786119 2.189804 9 N 9.352697 12.862521 15.805347 9.564609 11.110815 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017683 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660012 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405272 4.111173 2.355563 4.136308 4.661238 21 C 5.959396 3.843696 6.111043 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140567 5.872933 23 C 7.497777 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641455 11.141174 5.200950 6.618784 25 C 7.072937 5.395926 6.623954 4.017273 2.090252 26 C 4.702434 8.717203 12.437722 6.551460 7.703898 27 C 4.977162 8.087426 11.095515 4.948484 6.753576 28 C 6.077531 9.996661 13.545176 7.479572 8.732945 29 C 6.294672 9.450553 12.318225 6.117484 7.903669 30 C 6.767082 10.331804 13.496283 7.297471 8.827098 31 C 8.191656 11.723300 14.757296 8.524122 10.067321 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271162 3.895880 7.443252 2.596913 2.072905 34 H 3.416403 2.313885 6.347247 3.356052 2.059650 35 H 4.384918 4.944292 6.934452 2.537801 5.198533 36 H 4.784357 3.888800 5.444046 3.110440 5.176052 37 H 3.821329 4.585816 7.064995 3.851770 5.940621 38 H 5.208348 4.606878 6.390254 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866918 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186143 6.699483 44 H 8.006103 6.396808 7.120200 4.610773 3.131544 45 H 4.433169 8.677580 12.667191 7.033047 7.910483 46 H 4.909698 7.483596 10.182645 4.049303 6.146510 47 H 6.775566 10.845079 14.532610 8.508758 9.613706 48 H 7.118541 9.938449 12.445903 6.288257 8.242707 6 7 8 9 10 6 N 0.000000 7 N 5.089090 0.000000 8 N 6.961539 2.254289 0.000000 9 N 7.613532 10.717201 12.703864 0.000000 10 C 3.235754 2.974539 4.501497 10.398814 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587853 2.428952 3.609079 10.453237 1.547258 13 C 4.676120 3.424843 4.416673 11.841351 1.535096 14 C 3.026085 5.383555 7.029981 10.099545 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317746 4.702921 12.939623 2.577687 17 C 5.504699 3.703669 4.731848 12.236837 2.548755 18 C 1.377609 5.989345 7.754164 6.865815 4.444593 19 C 6.855666 5.240293 5.255607 14.236358 3.867901 20 C 6.839785 4.733219 5.278863 13.589968 3.844840 21 C 6.057998 2.198941 1.324467 12.295954 3.606674 22 C 2.315168 6.471086 7.940682 7.774631 4.816467 23 C 7.399785 5.388332 5.502391 14.509171 4.332998 24 C 2.454814 6.710185 8.605031 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752096 4.127460 26 C 3.746091 7.844297 9.621109 4.833157 6.830112 27 C 2.830746 6.577477 8.655357 4.833741 5.641622 28 C 4.880645 8.714342 10.557681 3.511186 7.934391 29 C 4.216398 7.588619 9.681863 3.511445 6.933054 30 C 5.073933 8.604411 10.590316 2.591977 7.984415 31 C 6.468495 9.740286 11.731488 1.163402 9.303294 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968537 2.734477 4.159905 9.480677 2.160942 34 H 4.072864 3.303541 3.919839 11.137282 2.194398 35 H 2.799429 5.293257 7.178469 9.319622 2.833946 36 H 4.064485 5.510465 6.986896 11.066675 2.768327 37 H 3.257152 6.387246 7.988576 10.134814 3.502390 38 H 3.792938 1.917715 4.052219 9.744450 1.934181 39 H 5.279599 3.545944 4.959973 11.538134 2.710545 40 H 7.586464 6.078227 5.814311 15.074058 4.730549 41 H 7.581751 5.306507 5.862134 14.000312 4.714281 42 H 6.411551 3.228129 2.153178 12.902034 4.016855 43 H 3.359285 7.332870 8.684295 7.746508 5.836397 44 H 7.099352 2.103221 2.150446 11.911971 4.961052 45 H 4.111185 8.215566 9.827937 5.633539 7.108144 46 H 2.449406 5.888989 8.048764 5.652404 4.881222 47 H 5.847214 9.637222 11.398276 3.494347 8.904621 48 H 4.844643 7.766074 9.922941 3.495020 7.271881 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586001 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583205 7.054532 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689099 8.337994 6.625877 4.732209 27 C 5.223851 5.876563 7.086678 5.359278 4.123779 28 C 7.366347 7.826515 9.445901 7.697990 5.979922 29 C 6.586736 7.141785 8.356870 6.633988 5.509476 30 C 7.548958 8.030016 9.459888 7.706673 6.310241 31 C 8.923369 9.354393 10.760397 9.011881 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828875 4.236819 3.133517 35 H 2.167484 4.190851 3.542965 1.090969 2.748195 36 H 2.172178 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092844 3.427755 5.608328 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626151 43 H 4.947982 5.465554 7.199427 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835726 8.595099 6.947560 4.863984 46 H 4.570927 5.312934 6.256286 4.578636 3.716675 47 H 8.305852 8.711145 10.422630 8.681121 6.876337 48 H 7.049105 7.595891 8.616001 6.950711 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309095 6.827689 4.543822 4.997730 22 C 6.662662 7.301194 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809781 1.470284 9.276024 9.177968 25 C 4.912272 4.342232 7.250688 5.585240 5.076684 26 C 9.127139 9.158314 2.511244 10.494088 10.524988 27 C 8.141414 7.607219 2.482763 9.440169 8.975452 28 C 10.326675 10.156577 3.780618 11.685547 11.535634 29 C 9.462882 8.776575 3.762792 10.744836 10.134629 30 C 10.483241 9.991337 4.273867 11.805489 11.364373 31 C 11.829917 11.210455 5.702423 13.137640 12.573646 32 H 2.737812 3.858762 4.307634 3.969726 4.826258 33 H 4.140014 4.492557 3.631933 5.471890 5.749150 34 H 2.893265 4.122093 4.798437 4.169407 5.116613 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102584 4.405544 5.371465 43 H 7.581447 8.341015 2.220576 8.923361 9.593660 44 H 5.798579 4.892437 7.953249 6.368215 5.533499 45 H 9.240347 9.541000 2.745890 10.611620 10.883477 46 H 7.391768 6.661192 2.670873 8.643274 8.014856 47 H 11.250942 11.180295 4.655777 12.619530 12.558985 48 H 9.811044 8.868306 4.630101 11.037122 10.191558 21 22 23 24 25 21 C 0.000000 22 C 6.876719 0.000000 23 C 5.078018 8.854796 0.000000 24 C 7.823401 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632893 7.946817 0.000000 26 C 8.830270 3.025629 11.106187 1.403779 9.024828 27 C 8.032773 3.778117 9.783929 1.403215 7.807706 28 C 9.876315 4.409612 12.213753 2.425954 9.857748 29 C 9.167341 4.960031 11.019362 2.426836 8.751845 30 C 10.034422 5.219198 12.180144 2.803776 9.737798 31 C 11.263271 6.624127 13.451885 4.232350 10.817594 32 H 4.950270 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824903 6.132039 4.663769 3.871284 34 H 2.646807 4.614915 5.108096 6.065290 4.137732 35 H 6.410598 4.871276 5.727706 4.901456 6.527716 36 H 6.153627 5.781505 4.316252 6.398551 6.582297 37 H 7.009710 4.634055 5.932966 5.355664 7.593195 38 H 3.677148 5.671178 5.124532 5.635061 3.138956 39 H 4.687799 7.285979 3.372928 7.434837 4.276842 40 H 5.058139 8.515189 2.162733 9.989958 6.336342 41 H 5.779374 9.439993 2.145523 9.850646 5.539574 42 H 1.081145 6.945175 5.175757 8.213040 3.150613 43 H 7.615011 1.080595 9.826188 2.948847 8.471505 44 H 3.136743 8.480618 6.223379 8.508376 1.081491 45 H 8.948907 2.727891 11.342897 2.165832 9.369522 46 H 7.466589 4.044490 8.888265 2.147339 7.141048 47 H 10.706421 5.068264 13.198821 3.408811 10.746649 48 H 9.521952 5.902192 11.179430 3.409985 8.886631 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078490 7.520830 8.394509 33 H 5.709025 5.019845 6.821933 6.254511 7.062784 34 H 7.066332 6.557696 8.293678 7.863543 8.651867 35 H 6.254981 4.669800 7.192691 5.859606 7.028244 36 H 7.706550 6.350961 8.763820 7.593417 8.719451 37 H 6.541190 5.516507 7.632876 6.771358 7.738068 38 H 6.935142 5.328699 7.797757 6.403997 7.570769 39 H 8.812860 7.053840 9.703383 8.130862 9.404689 40 H 11.149487 10.261810 12.389682 11.593922 12.599071 41 H 11.223929 9.516626 12.161608 10.598241 11.881833 42 H 9.152617 8.580118 10.278460 9.770398 10.565450 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583822 8.221471 10.304619 9.045118 10.061187 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382551 3.251913 0.000000 34 H 10.015029 2.606382 1.778881 0.000000 35 H 8.269194 3.059450 4.266257 4.749374 0.000000 36 H 9.998167 2.496839 4.716689 4.527048 1.776031 37 H 9.045716 2.473871 4.854807 4.877635 1.774132 38 H 8.740620 4.034337 2.600976 3.460924 3.492642 39 H 10.555162 4.319269 4.530195 4.581160 3.546193 40 H 13.957905 4.494146 6.149626 4.650795 6.438287 41 H 13.028259 5.806229 6.602099 6.116077 5.556464 42 H 11.840123 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667260 5.397770 5.926845 44 H 11.044426 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844873 5.868335 7.052366 6.736040 46 H 4.596570 5.573804 4.582299 6.085356 3.783656 47 H 2.676179 8.956405 7.685823 9.113625 8.221442 48 H 2.676178 8.048920 6.775298 8.409798 6.060338 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300573 42 H 6.420190 7.187041 4.508452 5.357788 4.701604 43 H 6.815402 5.592365 6.667638 8.347287 9.354830 44 H 7.266328 8.338925 3.662989 4.661170 7.154569 45 H 8.031563 6.781768 7.433692 9.307569 11.178289 46 H 5.501304 4.870227 4.465237 6.052537 9.516673 47 H 9.757897 8.562232 8.810795 10.753836 13.285725 48 H 7.826685 7.162509 6.520172 8.117420 11.943656 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610408 0.000000 44 H 5.807192 4.167815 9.291434 0.000000 45 H 11.654949 9.149088 2.249735 10.010260 0.000000 46 H 8.508107 8.074477 4.798808 7.531589 4.298448 47 H 13.207343 11.061498 4.700640 11.199074 2.451514 48 H 10.550375 10.211668 6.348172 9.065088 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120616810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2834 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2424 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000434 -0.000003156 -0.000002140 2 9 0.000000309 -0.000002335 -0.000000728 3 9 -0.000000115 0.000001414 -0.000000197 4 8 -0.000000178 0.000001422 0.000000589 5 7 0.000000038 -0.000001092 0.000003021 6 7 0.000000109 -0.000000234 -0.000001346 7 7 -0.000000086 0.000000449 0.000003563 8 7 0.000000037 -0.000001212 0.000005291 9 7 -0.000000290 0.000002439 -0.000000032 10 6 0.000000019 0.000000053 0.000000079 11 6 0.000000090 -0.000000359 -0.000001679 12 6 0.000000165 -0.000001435 0.000001319 13 6 -0.000000003 0.000000462 -0.000000054 14 6 -0.000000007 0.000001082 -0.000002871 15 6 0.000000207 -0.000001086 -0.000001624 16 6 0.000000014 -0.000000808 -0.000000338 17 6 -0.000000288 0.000001984 0.000000281 18 6 0.000000163 -0.000001212 -0.000001506 19 6 0.000000090 -0.000000485 -0.000000495 20 6 -0.000000329 0.000002333 0.000000309 21 6 -0.000000117 -0.000001687 0.000003846 22 6 0.000000420 -0.000002805 -0.000001844 23 6 -0.000000133 0.000001119 -0.000000195 24 6 0.000000123 -0.000000440 -0.000001145 25 6 -0.000000331 0.000000231 0.000005243 26 6 0.000000222 -0.000001339 -0.000001290 27 6 -0.000000116 0.000001238 -0.000000801 28 6 0.000000088 -0.000000623 -0.000000954 29 6 -0.000000215 0.000001957 -0.000000435 30 6 -0.000000088 0.000001070 -0.000000622 31 6 -0.000000245 0.000001806 -0.000000242 32 1 0.000000244 -0.000001344 -0.000002129 33 1 0.000000137 -0.000001480 0.000001435 34 1 0.000000253 -0.000002506 0.000000903 35 1 -0.000000156 0.000002076 -0.000002445 36 1 -0.000000075 0.000001581 -0.000002904 37 1 0.000000062 0.000000736 -0.000004103 38 1 -0.000000286 0.000001569 0.000001825 39 1 -0.000000365 0.000002948 0.000000655 40 1 0.000000208 -0.000001458 -0.000000821 41 1 -0.000000449 0.000003572 0.000000540 42 1 0.000000254 -0.000003044 0.000003435 43 1 0.000000530 -0.000003811 -0.000002010 44 1 -0.000000360 0.000001171 0.000006082 45 1 0.000000405 -0.000002623 -0.000001612 46 1 -0.000000201 0.000001920 -0.000000639 47 1 0.000000204 -0.000001322 -0.000001084 48 1 -0.000000392 0.000003263 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000028 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 67 DE= 2.55D-11 DEPred=-1.31D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00213 0.00265 0.00326 0.00463 Eigenvalues --- 0.00547 0.00989 0.01236 0.01391 0.01496 Eigenvalues --- 0.01798 0.01814 0.01920 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02506 0.02706 0.02954 0.03603 0.03836 Eigenvalues --- 0.04762 0.04907 0.05231 0.05591 0.05620 Eigenvalues --- 0.05674 0.05893 0.06103 0.06114 0.06651 Eigenvalues --- 0.07238 0.07965 0.08824 0.09346 0.12353 Eigenvalues --- 0.13905 0.14887 0.15346 0.15928 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16019 0.16028 Eigenvalues --- 0.16060 0.16102 0.16254 0.16497 0.17428 Eigenvalues --- 0.17994 0.18516 0.19844 0.21170 0.21975 Eigenvalues --- 0.22477 0.22762 0.23230 0.23722 0.24061 Eigenvalues --- 0.24146 0.24448 0.24731 0.24958 0.25017 Eigenvalues --- 0.25222 0.25751 0.25877 0.26372 0.26627 Eigenvalues --- 0.28039 0.28633 0.29331 0.30750 0.31631 Eigenvalues --- 0.32450 0.32864 0.33962 0.34441 0.34461 Eigenvalues --- 0.34527 0.34535 0.34787 0.34995 0.35281 Eigenvalues --- 0.35399 0.35416 0.35469 0.35502 0.35538 Eigenvalues --- 0.35552 0.35617 0.35890 0.36036 0.36235 Eigenvalues --- 0.38524 0.41138 0.41826 0.41945 0.42463 Eigenvalues --- 0.42800 0.43536 0.44158 0.45348 0.45872 Eigenvalues --- 0.46585 0.46970 0.47268 0.47513 0.47655 Eigenvalues --- 0.47734 0.48642 0.49778 0.51816 0.52039 Eigenvalues --- 0.52992 0.54202 0.55407 0.56917 0.61355 Eigenvalues --- 0.62925 0.65196 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.90211859D-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: 0.61931 0.38069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 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1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.308661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714690 2.562759 2 9 0 -3.569173 -1.142490 1.732036 3 9 0 -7.010386 -1.112127 -1.438015 4 8 0 -0.873534 0.290035 -1.258591 5 7 0 -2.130536 2.040724 0.730524 6 7 0 1.550230 -1.017788 0.229948 7 7 0 -1.823183 2.743052 -0.382427 8 7 0 -3.484548 3.761618 0.750802 9 7 0 8.660732 0.930179 -1.670593 10 6 0 -1.561268 -0.209905 -0.138847 11 6 0 -0.886746 -1.562358 0.256231 12 6 0 -1.438016 0.801600 1.025487 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513856 -0.940627 15 6 0 0.478386 -1.383441 0.866276 16 6 0 -3.968977 -0.907360 0.461955 17 6 0 -3.519365 -0.242670 -1.770084 18 6 0 2.652127 -0.968655 1.055305 19 6 0 -5.304185 -1.134715 0.170930 20 6 0 -4.851022 -0.456765 -2.113532 21 6 0 -3.121947 2.659749 1.390033 22 6 0 2.404189 -1.316193 2.361077 23 6 0 -5.722446 -0.899762 -1.130596 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665472 3.762669 -0.326785 26 6 0 5.113893 -0.523139 1.273417 27 6 0 4.033601 -0.211570 -0.863670 28 6 0 6.325804 -0.139738 0.723527 29 6 0 5.240567 0.173463 -1.425452 30 6 0 6.396665 0.211825 -0.633139 31 6 0 7.644497 0.607734 -1.204976 32 1 0 -1.527097 -2.012024 1.021026 33 1 0 -0.380005 1.026580 1.182287 34 1 0 -1.859179 0.401386 1.947527 35 1 0 -0.152178 -2.100726 -1.710633 36 1 0 -1.796867 -2.678101 -1.370161 37 1 0 -0.403998 -3.479870 -0.623393 38 1 0 -1.072141 1.245312 -1.315349 39 1 0 -2.815611 0.095394 -2.522221 40 1 0 -5.989096 -1.482379 0.935045 41 1 0 -5.210909 -0.286388 -3.121919 42 1 0 -3.535350 2.283136 2.315309 43 1 0 3.087302 -1.361184 3.197150 44 1 0 -2.679756 4.528940 -1.089836 45 1 0 5.081139 -0.792809 2.323727 46 1 0 3.135038 -0.242784 -1.469269 47 1 0 7.219542 -0.111155 1.337571 48 1 0 5.294131 0.445268 -2.474351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076042 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130620 4.811767 7 N 5.930805 4.755719 6.548568 2.772506 1.351440 8 N 7.156608 5.002025 6.401238 4.786120 2.189804 9 N 9.352698 12.862520 15.805349 9.564610 11.110811 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660010 19 C 6.536683 2.333962 2.345280 4.868686 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959395 3.843695 6.111045 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140568 5.872932 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200951 6.618781 25 C 7.072938 5.395924 6.623953 4.017274 2.090252 26 C 4.702434 8.717199 12.437721 6.551458 7.703886 27 C 4.977162 8.087427 11.095519 4.948489 6.753582 28 C 6.077531 9.996658 13.545175 7.479570 8.732934 29 C 6.294672 9.450554 12.318228 6.117488 7.903673 30 C 6.767082 10.331803 13.496284 7.297472 8.827094 31 C 8.191656 11.723298 14.757298 8.524123 10.067318 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271163 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934455 2.537801 5.198533 36 H 4.784357 3.888804 5.444048 3.110438 5.176052 37 H 3.821328 4.585818 7.064996 3.851769 5.940621 38 H 5.208349 4.606877 6.390252 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866916 3.475091 6.139310 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186144 6.699481 44 H 8.006104 6.396807 7.120198 4.610773 3.131544 45 H 4.433170 8.677573 12.667188 7.033043 7.910465 46 H 4.909698 7.483600 10.182650 4.049313 6.146525 47 H 6.775566 10.845074 14.532607 8.508754 9.613690 48 H 7.118541 9.938452 12.445908 6.288264 8.242717 6 7 8 9 10 6 N 0.000000 7 N 5.089090 0.000000 8 N 6.961538 2.254290 0.000000 9 N 7.613532 10.717199 12.703859 0.000000 10 C 3.235754 2.974539 4.501497 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587850 2.428952 3.609079 10.453234 1.547258 13 C 4.676120 3.424842 4.416674 11.841352 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939623 2.577687 17 C 5.504700 3.703668 4.731850 12.236839 2.548755 18 C 1.377609 5.989344 7.754160 6.865815 4.444592 19 C 6.855666 5.240291 5.255607 14.236358 3.867901 20 C 6.839785 4.733218 5.278865 13.589970 3.844841 21 C 6.057995 2.198941 1.324467 12.295949 3.606675 22 C 2.315168 6.471087 7.940679 7.774631 4.816466 23 C 7.399785 5.388330 5.502392 14.509173 4.332998 24 C 2.454814 6.710183 8.605027 5.395752 5.557409 25 C 6.398035 1.323694 1.353544 11.752094 4.127460 26 C 3.746091 7.844287 9.621094 4.833157 6.830108 27 C 2.830746 6.577485 8.655364 4.833741 5.641625 28 C 4.880645 8.714333 10.557667 3.511186 7.934388 29 C 4.216398 7.588626 9.681868 3.511445 6.933057 30 C 5.073934 8.604409 10.590311 2.591977 7.984414 31 C 6.468495 9.740284 11.731484 1.163402 9.303294 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159905 9.480672 2.160942 34 H 4.072861 3.303541 3.919839 11.137277 2.194398 35 H 2.799429 5.293257 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986897 11.066677 2.768327 37 H 3.257153 6.387246 7.988577 10.134816 3.502389 38 H 3.792939 1.917715 4.052220 9.744450 1.934181 39 H 5.279600 3.545944 4.959976 11.538136 2.710545 40 H 7.586464 6.078225 5.814311 15.074058 4.730549 41 H 7.581752 5.306506 5.862136 14.000315 4.714281 42 H 6.411548 3.228129 2.153177 12.902028 4.016856 43 H 3.359285 7.332870 8.684293 7.746508 5.836397 44 H 7.099352 2.103221 2.150446 11.911970 4.961052 45 H 4.111186 8.215549 9.827914 5.633539 7.108138 46 H 2.449406 5.889007 8.048781 5.652404 4.881229 47 H 5.847214 9.637208 11.398256 3.494347 8.904616 48 H 4.844643 7.766088 9.922954 3.495020 7.271886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585999 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583201 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689089 8.337991 6.625882 4.732209 27 C 5.223851 5.876566 7.086681 5.359276 4.123779 28 C 7.366348 7.826506 9.445898 7.697994 5.979922 29 C 6.586736 7.141788 8.356873 6.633986 5.509476 30 C 7.548958 8.030013 9.459888 7.706674 6.310241 31 C 8.923370 9.354389 10.760397 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092845 3.427755 5.608331 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835711 8.595095 6.947568 4.863984 46 H 4.570927 5.312944 6.256292 4.578629 3.716675 47 H 8.305853 8.711133 10.422626 8.681126 6.876337 48 H 7.049105 7.595897 8.616006 6.950707 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309097 6.827686 4.543823 4.997732 22 C 6.662661 7.301194 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912271 4.342233 7.250687 5.585239 5.076684 26 C 9.127136 9.158313 2.511244 10.494086 10.524987 27 C 8.141416 7.607223 2.482763 9.440172 8.975455 28 C 10.326672 10.156576 3.780619 11.685545 11.535633 29 C 9.462884 8.776579 3.762792 10.744838 10.134634 30 C 10.483240 9.991339 4.273867 11.805489 11.364375 31 C 11.829917 11.210457 5.702423 13.137641 12.573648 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169408 5.116614 35 H 4.551067 3.846277 4.098308 5.569258 4.994403 36 H 3.348168 3.009694 5.347770 4.130167 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715134 4.803164 7.102579 4.405546 5.371469 43 H 7.581446 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953248 6.368213 5.533498 45 H 9.240342 9.540996 2.745891 10.611615 10.883474 46 H 7.391773 6.661199 2.670873 8.643279 8.014862 47 H 11.250938 11.180292 4.655777 12.619527 12.558984 48 H 9.811048 8.868312 4.630101 11.037127 10.191564 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823396 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946815 0.000000 26 C 8.830256 3.025629 11.106186 1.403779 9.024816 27 C 8.032778 3.778118 9.783932 1.403216 7.807714 28 C 9.876302 4.409612 12.213752 2.425954 9.857736 29 C 9.167344 4.960032 11.019365 2.426836 8.751852 30 C 10.034417 5.219199 12.180145 2.803776 9.737796 31 C 11.263265 6.624127 13.451887 4.232350 10.817592 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663765 3.871284 34 H 2.646807 4.614912 5.108097 6.065286 4.137732 35 H 6.410598 4.871276 5.727709 4.901457 6.527716 36 H 6.153628 5.781505 4.316254 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355667 7.593195 38 H 3.677149 5.671180 5.124531 5.635062 3.138957 39 H 4.687802 7.285979 3.372928 7.434838 4.276843 40 H 5.058140 8.515187 2.162733 9.989957 6.336341 41 H 5.779377 9.439993 2.145523 9.850648 5.539575 42 H 1.081145 6.945170 5.175760 8.213034 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223378 8.508374 1.081491 45 H 8.948886 2.727891 11.342894 2.165832 9.369502 46 H 7.466603 4.044490 8.888271 2.147339 7.141067 47 H 10.706402 5.068264 13.198819 3.408811 10.746632 48 H 9.521962 5.902193 11.179435 3.409985 8.886646 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709014 5.019848 6.821922 6.254513 7.062779 34 H 7.066321 6.557698 8.293668 7.863544 8.651863 35 H 6.254985 4.669797 7.192695 5.859604 7.028245 36 H 7.706554 6.350958 8.763823 7.593415 8.719452 37 H 6.541198 5.516504 7.632884 6.771355 7.738070 38 H 6.935137 5.328707 7.797753 6.404003 7.570770 39 H 8.812859 7.053845 9.703382 8.130867 9.404691 40 H 11.149484 10.261812 12.389680 11.593924 12.599071 41 H 11.223928 9.516631 12.161608 10.598246 11.881836 42 H 9.152601 8.580122 10.278445 9.770400 10.565443 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583810 8.221481 10.304608 9.045128 10.061186 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382547 3.251914 0.000000 34 H 10.015025 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749374 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045719 2.473871 4.854807 4.877635 1.774132 38 H 8.740621 4.034336 2.600976 3.460924 3.492642 39 H 10.555164 4.319268 4.530195 4.581161 3.546194 40 H 13.957905 4.494146 6.149626 4.650795 6.438290 41 H 13.028262 5.806228 6.602099 6.116078 5.556466 42 H 11.840116 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143131 4.667259 5.397767 5.926845 44 H 11.044425 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868318 7.052350 6.736046 46 H 4.596570 5.573804 4.582310 6.085364 3.783648 47 H 2.676179 8.956406 7.685809 9.113612 8.221448 48 H 2.676178 8.048920 6.775304 8.409803 6.060333 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931379 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420193 7.187042 4.508453 5.357792 4.701606 43 H 6.815402 5.592366 6.667640 8.347287 9.354828 44 H 7.266327 8.338925 3.662990 4.661171 7.154566 45 H 8.031569 6.781781 7.433684 9.307566 11.178285 46 H 5.501298 4.870217 4.465252 6.052545 9.516677 47 H 9.757902 8.562242 8.810788 10.753835 13.285721 48 H 7.826681 7.162502 6.520182 8.117427 11.943660 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807192 4.167815 9.291435 0.000000 45 H 11.654947 9.149065 2.249734 10.010240 0.000000 46 H 8.508113 8.074489 4.798809 7.531610 4.298448 47 H 13.207342 11.061478 4.700640 11.199058 2.451514 48 H 10.550381 10.211677 6.348172 9.065106 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120741783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003130 -0.000002111 2 9 0.000000313 -0.000002320 -0.000000762 3 9 -0.000000168 0.000001413 -0.000000214 4 8 -0.000000199 0.000001496 0.000000609 5 7 -0.000000000 -0.000001019 0.000002950 6 7 0.000000061 -0.000000244 -0.000001376 7 7 -0.000000183 0.000000364 0.000003764 8 7 -0.000000095 -0.000001118 0.000005275 9 7 -0.000000258 0.000002444 -0.000000041 10 6 -0.000000020 0.000000075 0.000000089 11 6 0.000000114 -0.000000384 -0.000001678 12 6 0.000000119 -0.000001361 0.000001309 13 6 -0.000000053 0.000000414 0.000000010 14 6 -0.000000024 0.000001097 -0.000002857 15 6 0.000000186 -0.000001066 -0.000001656 16 6 0.000000122 -0.000000779 -0.000000418 17 6 -0.000000250 0.000001990 0.000000344 18 6 0.000000205 -0.000001197 -0.000001458 19 6 0.000000070 -0.000000487 -0.000000496 20 6 -0.000000291 0.000002347 0.000000270 21 6 0.000000091 -0.000001883 0.000003838 22 6 0.000000403 -0.000002823 -0.000001847 23 6 -0.000000125 0.000001091 -0.000000137 24 6 0.000000098 -0.000000443 -0.000001168 25 6 -0.000000201 0.000000241 0.000005126 26 6 0.000000244 -0.000001345 -0.000001284 27 6 -0.000000103 0.000001239 -0.000000768 28 6 0.000000127 -0.000000590 -0.000001094 29 6 -0.000000127 0.000001984 -0.000000400 30 6 -0.000000049 0.000001072 -0.000000599 31 6 -0.000000396 0.000001762 -0.000000187 32 1 0.000000244 -0.000001355 -0.000002130 33 1 0.000000122 -0.000001498 0.000001434 34 1 0.000000269 -0.000002507 0.000000886 35 1 -0.000000159 0.000002070 -0.000002443 36 1 -0.000000077 0.000001575 -0.000002912 37 1 0.000000071 0.000000722 -0.000004105 38 1 -0.000000248 0.000001541 0.000001803 39 1 -0.000000385 0.000002946 0.000000652 40 1 0.000000208 -0.000001459 -0.000000819 41 1 -0.000000452 0.000003570 0.000000537 42 1 0.000000231 -0.000003042 0.000003449 43 1 0.000000540 -0.000003811 -0.000002015 44 1 -0.000000378 0.000001196 0.000006081 45 1 0.000000377 -0.000002653 -0.000001606 46 1 -0.000000220 0.000001936 -0.000000648 47 1 0.000000183 -0.000001343 -0.000001095 48 1 -0.000000403 0.000003267 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 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 0.000000017 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 68 DE= 2.32D-11 DEPred=-3.31D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00214 0.00309 0.00335 0.00470 Eigenvalues --- 0.00544 0.00984 0.01224 0.01385 0.01497 Eigenvalues --- 0.01800 0.01817 0.01920 0.02061 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02707 0.02955 0.03650 0.03827 Eigenvalues --- 0.04759 0.04898 0.05232 0.05592 0.05622 Eigenvalues --- 0.05673 0.05873 0.06104 0.06131 0.06665 Eigenvalues --- 0.07237 0.07943 0.08851 0.09349 0.12348 Eigenvalues --- 0.14109 0.14894 0.15452 0.15928 0.15999 Eigenvalues --- 0.16002 0.16004 0.16010 0.16018 0.16029 Eigenvalues --- 0.16066 0.16103 0.16273 0.16499 0.17421 Eigenvalues --- 0.18024 0.18467 0.19788 0.21270 0.22045 Eigenvalues --- 0.22501 0.22773 0.23172 0.23677 0.24062 Eigenvalues --- 0.24128 0.24456 0.24734 0.24958 0.25017 Eigenvalues --- 0.25227 0.25752 0.25881 0.26418 0.26570 Eigenvalues --- 0.28052 0.28631 0.29322 0.30994 0.31678 Eigenvalues --- 0.32412 0.32897 0.33988 0.34439 0.34455 Eigenvalues --- 0.34527 0.34538 0.34786 0.34969 0.35293 Eigenvalues --- 0.35400 0.35422 0.35467 0.35495 0.35535 Eigenvalues --- 0.35560 0.35626 0.35881 0.36063 0.36182 Eigenvalues --- 0.38545 0.41071 0.41869 0.42013 0.42413 Eigenvalues --- 0.42849 0.43476 0.44208 0.45664 0.45855 Eigenvalues --- 0.46580 0.46928 0.47269 0.47533 0.47662 Eigenvalues --- 0.47765 0.48652 0.49809 0.51875 0.52098 Eigenvalues --- 0.53014 0.54338 0.55326 0.56957 0.61337 Eigenvalues --- 0.62996 0.65069 1.25798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.39352103D-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: 0.67587 0.32413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-8.009749D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714681 2.562762 2 9 0 -3.569174 -1.142492 1.732035 3 9 0 -7.010383 -1.112132 -1.438021 4 8 0 -0.873533 0.290038 -1.258588 5 7 0 -2.130540 2.040724 0.730526 6 7 0 1.550231 -1.017786 0.229949 7 7 0 -1.823185 2.743054 -0.382423 8 7 0 -3.484556 3.761616 0.750801 9 7 0 8.660735 0.930169 -1.670599 10 6 0 -1.561268 -0.209903 -0.138845 11 6 0 -0.886745 -1.562355 0.256233 12 6 0 -1.438019 0.801602 1.025490 13 6 0 -3.038199 -0.457648 -0.476212 14 6 0 -0.805342 -2.513854 -0.940624 15 6 0 0.478387 -1.383437 0.866278 16 6 0 -3.968977 -0.907362 0.461953 17 6 0 -3.519363 -0.242669 -1.770085 18 6 0 2.652128 -0.968652 1.055305 19 6 0 -5.304184 -1.134718 0.170927 20 6 0 -4.851019 -0.456765 -2.113534 21 6 0 -3.121954 2.659747 1.390033 22 6 0 2.404190 -1.316186 2.361079 23 6 0 -5.722444 -0.899765 -1.130600 24 6 0 3.948811 -0.565557 0.491511 25 6 0 -2.665476 3.762669 -0.326783 26 6 0 5.113895 -0.523143 1.273415 27 6 0 4.033602 -0.211567 -0.863670 28 6 0 6.325807 -0.139745 0.723524 29 6 0 5.240567 0.173462 -1.425453 30 6 0 6.396667 0.211820 -0.633142 31 6 0 7.644499 0.607726 -1.204980 32 1 0 -1.527096 -2.012022 1.021028 33 1 0 -0.380008 1.026583 1.182291 34 1 0 -1.859183 0.401386 1.947529 35 1 0 -0.152177 -2.100723 -1.710631 36 1 0 -1.796866 -2.678100 -1.370158 37 1 0 -0.403995 -3.479867 -0.623391 38 1 0 -1.072140 1.245315 -1.315345 39 1 0 -2.815609 0.095397 -2.522220 40 1 0 -5.989095 -1.482384 0.935040 41 1 0 -5.210906 -0.286387 -3.121922 42 1 0 -3.535360 2.283132 2.315307 43 1 0 3.087303 -1.361175 3.197152 44 1 0 -2.679760 4.528941 -1.089833 45 1 0 5.081143 -0.792815 2.323724 46 1 0 3.135038 -0.242778 -1.469268 47 1 0 7.219546 -0.111166 1.337566 48 1 0 5.294131 0.445269 -2.474352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611103 4.273459 6.297556 0.000000 5 N 5.076039 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336677 8.722106 3.130620 4.811771 7 N 5.930801 4.755721 6.548570 2.772506 1.351440 8 N 7.156606 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862523 15.805348 9.564611 11.110821 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405272 4.111173 2.355563 4.136308 4.661238 21 C 5.959394 3.843695 6.111042 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140566 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141174 5.200951 6.618786 25 C 7.072934 5.395925 6.623953 4.017274 2.090252 26 C 4.702434 8.717202 12.437722 6.551458 7.703894 27 C 4.977162 8.087429 11.095517 4.948489 6.753586 28 C 6.077531 9.996661 13.545175 7.479570 8.732943 29 C 6.294672 9.450556 12.318226 6.117488 7.903679 30 C 6.767082 10.331806 13.496284 7.297473 8.827102 31 C 8.191656 11.723301 14.757297 8.524123 10.067326 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271159 3.895880 7.443252 2.596913 2.072905 34 H 3.416401 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944292 6.934452 2.537801 5.198534 36 H 4.784358 3.888800 5.444045 3.110440 5.176052 37 H 3.821331 4.585816 7.064995 3.851770 5.940621 38 H 5.208346 4.606878 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866916 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186141 6.699481 44 H 8.006101 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677578 12.667189 7.033043 7.910474 46 H 4.909698 7.483601 10.182648 4.049311 6.146526 47 H 6.775566 10.845078 14.532608 8.508755 9.613701 48 H 7.118541 9.938454 12.445905 6.288264 8.242722 6 7 8 9 10 6 N 0.000000 7 N 5.089092 0.000000 8 N 6.961541 2.254290 0.000000 9 N 7.613532 10.717207 12.703872 0.000000 10 C 3.235755 2.974539 4.501497 10.398816 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587854 2.428952 3.609079 10.453241 1.547258 13 C 4.676121 3.424843 4.416672 11.841353 1.535096 14 C 3.026084 5.383556 7.029981 10.099543 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317746 4.702920 12.939625 2.577687 17 C 5.504700 3.703669 4.731847 12.236838 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855666 5.240293 5.255606 14.236359 3.867901 20 C 6.839785 4.733219 5.278862 13.589969 3.844841 21 C 6.057999 2.198941 1.324467 12.295961 3.606674 22 C 2.315168 6.471085 7.940680 7.774630 4.816466 23 C 7.399785 5.388332 5.502389 14.509172 4.332998 24 C 2.454814 6.710187 8.605034 5.395752 5.557410 25 C 6.398038 1.323694 1.353544 11.752104 4.127460 26 C 3.746091 7.844293 9.621105 4.833156 6.830110 27 C 2.830746 6.577488 8.655369 4.833741 5.641626 28 C 4.880645 8.714340 10.557679 3.511186 7.934390 29 C 4.216398 7.588631 9.681876 3.511445 6.933058 30 C 5.073934 8.604416 10.590322 2.591977 7.984416 31 C 6.468495 9.740292 11.731496 1.163402 9.303296 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968539 2.734477 4.159905 9.480681 2.160943 34 H 4.072865 3.303541 3.919839 11.137285 2.194398 35 H 2.799428 5.293258 7.178469 9.319620 2.833946 36 H 4.064485 5.510465 6.986896 11.066674 2.768327 37 H 3.257151 6.387246 7.988576 10.134811 3.502389 38 H 3.792940 1.917715 4.052219 9.744453 1.934181 39 H 5.279599 3.545945 4.959972 11.538135 2.710545 40 H 7.586464 6.078227 5.814310 15.074060 4.730549 41 H 7.581751 5.306507 5.862133 14.000313 4.714281 42 H 6.411553 3.228129 2.153177 12.902041 4.016855 43 H 3.359285 7.332868 8.684293 7.746508 5.836396 44 H 7.099354 2.103221 2.150446 11.911980 4.961052 45 H 4.111185 8.215555 9.827926 5.633539 7.108140 46 H 2.449406 5.889007 8.048783 5.652403 4.881229 47 H 5.847214 9.637216 11.398270 3.494347 8.904619 48 H 4.844643 7.766091 9.922960 3.495020 7.271887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.586000 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583206 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689096 8.337993 6.625879 4.732209 27 C 5.223851 5.876570 7.086681 5.359275 4.123779 28 C 7.366348 7.826513 9.445900 7.697991 5.979922 29 C 6.586736 7.141793 8.356873 6.633985 5.509476 30 C 7.548958 8.030019 9.459889 7.706671 6.310241 31 C 8.923369 9.354396 10.760398 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947983 5.465552 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835719 8.595097 6.947564 4.863984 46 H 4.570927 5.312946 6.256291 4.578629 3.716675 47 H 8.305852 8.711141 10.422628 8.681123 6.876337 48 H 7.049105 7.595901 8.616005 6.950706 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827690 4.543821 4.997729 22 C 6.662662 7.301194 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809781 1.470284 9.276024 9.177968 25 C 4.912271 4.342232 7.250689 5.585239 5.076683 26 C 9.127138 9.158313 2.511244 10.494088 10.524987 27 C 8.141417 7.607222 2.482763 9.440172 8.975454 28 C 10.326675 10.156576 3.780619 11.685547 11.535633 29 C 9.462884 8.776578 3.762792 10.744838 10.134632 30 C 10.483242 9.991338 4.273867 11.805490 11.364374 31 C 11.829919 11.210456 5.702423 13.137642 12.573647 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893265 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803160 7.102585 4.405543 5.371464 43 H 7.581447 8.341015 2.220576 8.923361 9.593659 44 H 5.798578 4.892437 7.953250 6.368214 5.533498 45 H 9.240345 9.540997 2.745890 10.611618 10.883475 46 H 7.391773 6.661196 2.670873 8.643278 8.014859 47 H 11.250941 11.180293 4.655777 12.619529 12.558984 48 H 9.811048 8.868310 4.630101 11.037126 10.191562 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823403 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632892 7.946819 0.000000 26 C 8.830266 3.025629 11.106187 1.403779 9.024824 27 C 8.032783 3.778118 9.783931 1.403216 7.807718 28 C 9.876314 4.409612 12.213753 2.425954 9.857746 29 C 9.167352 4.960031 11.019364 2.426836 8.751858 30 C 10.034427 5.219198 12.180145 2.803776 9.737804 31 C 11.263277 6.624127 13.451886 4.232350 10.817601 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824901 6.132039 4.663771 3.871284 34 H 2.646807 4.614914 5.108097 6.065291 4.137732 35 H 6.410598 4.871276 5.727706 4.901455 6.527716 36 H 6.153626 5.781505 4.316252 6.398550 6.582296 37 H 7.009710 4.634057 5.932966 5.355664 7.593195 38 H 3.677148 5.671177 5.124532 5.635063 3.138956 39 H 4.687799 7.285978 3.372928 7.434837 4.276842 40 H 5.058138 8.515189 2.162733 9.989958 6.336342 41 H 5.779373 9.439993 2.145523 9.850646 5.539574 42 H 1.081145 6.945174 5.175755 8.213042 3.150613 43 H 7.615009 1.080595 9.826188 2.948847 8.471503 44 H 3.136743 8.480616 6.223379 8.508378 1.081491 45 H 8.948897 2.727891 11.342896 2.165832 9.369511 46 H 7.466605 4.044490 8.888268 2.147339 7.141067 47 H 10.706416 5.068264 13.198820 3.408811 10.746643 48 H 9.521968 5.902192 11.179433 3.409985 8.886650 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709022 5.019854 6.821931 6.254520 7.062787 34 H 7.066329 6.557703 8.293677 7.863550 8.651870 35 H 6.254983 4.669796 7.192692 5.859602 7.028243 36 H 7.706551 6.350957 8.763821 7.593413 8.719450 37 H 6.541193 5.516501 7.632878 6.771352 7.738066 38 H 6.935139 5.328707 7.797756 6.404004 7.570772 39 H 8.812858 7.053843 9.703382 8.130865 9.404690 40 H 11.149486 10.261812 12.389682 11.593924 12.599072 41 H 11.223928 9.516628 12.161607 10.598243 11.881834 42 H 9.152613 8.580128 10.278458 9.770409 10.565455 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583817 8.221484 10.304616 9.045132 10.061193 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382555 3.251913 0.000000 34 H 10.015032 2.606381 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045713 2.473871 4.854807 4.877635 1.774132 38 H 8.740624 4.034336 2.600976 3.460924 3.492643 39 H 10.555163 4.319269 4.530194 4.581160 3.546193 40 H 13.957906 4.494146 6.149626 4.650795 6.438286 41 H 13.028260 5.806229 6.602099 6.116077 5.556464 42 H 11.840129 4.914939 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667258 5.397769 5.926845 44 H 11.044434 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868326 7.052359 6.736043 46 H 4.596569 5.573804 4.582313 6.085367 3.783648 47 H 2.676179 8.956406 7.685819 9.113621 8.221444 48 H 2.676178 8.048920 6.775310 8.409808 6.060332 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508452 5.357788 4.701603 43 H 6.815403 5.592367 6.667637 8.347286 9.354830 44 H 7.266328 8.338926 3.662990 4.661170 7.154568 45 H 8.031566 6.781775 7.433686 9.307566 11.178288 46 H 5.501299 4.870217 4.465250 6.052542 9.516676 47 H 9.757899 8.562236 8.810791 10.753834 13.285725 48 H 7.826680 7.162500 6.520183 8.117425 11.943660 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610406 0.000000 44 H 5.807192 4.167815 9.291432 0.000000 45 H 11.654947 9.149078 2.249735 10.010248 0.000000 46 H 8.508110 8.074492 4.798808 7.531609 4.298448 47 H 13.207341 11.061494 4.700640 11.199068 2.451514 48 H 10.550378 10.211684 6.348172 9.065109 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120078541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003145 -0.000002143 2 9 0.000000305 -0.000002320 -0.000000763 3 9 -0.000000186 0.000001412 -0.000000215 4 8 -0.000000211 0.000001492 0.000000600 5 7 0.000000006 -0.000000962 0.000002898 6 7 0.000000024 -0.000000236 -0.000001391 7 7 -0.000000237 0.000000321 0.000003827 8 7 -0.000000132 -0.000001051 0.000005320 9 7 -0.000000234 0.000002462 -0.000000052 10 6 -0.000000036 0.000000059 0.000000128 11 6 0.000000104 -0.000000362 -0.000001668 12 6 0.000000104 -0.000001344 0.000001331 13 6 -0.000000074 0.000000412 -0.000000035 14 6 -0.000000022 0.000001092 -0.000002858 15 6 0.000000184 -0.000001074 -0.000001638 16 6 0.000000143 -0.000000768 -0.000000441 17 6 -0.000000216 0.000001978 0.000000396 18 6 0.000000210 -0.000001206 -0.000001437 19 6 0.000000080 -0.000000486 -0.000000471 20 6 -0.000000286 0.000002350 0.000000260 21 6 0.000000150 -0.000001973 0.000003859 22 6 0.000000393 -0.000002829 -0.000001825 23 6 -0.000000124 0.000001100 -0.000000141 24 6 0.000000094 -0.000000448 -0.000001169 25 6 -0.000000143 0.000000205 0.000005058 26 6 0.000000303 -0.000001336 -0.000001257 27 6 -0.000000085 0.000001255 -0.000000844 28 6 0.000000131 -0.000000560 -0.000001185 29 6 -0.000000043 0.000001980 -0.000000342 30 6 0.000000016 0.000001099 -0.000000630 31 6 -0.000000557 0.000001703 -0.000000111 32 1 0.000000259 -0.000001352 -0.000002143 33 1 0.000000107 -0.000001496 0.000001435 34 1 0.000000282 -0.000002496 0.000000868 35 1 -0.000000157 0.000002068 -0.000002447 36 1 -0.000000072 0.000001575 -0.000002910 37 1 0.000000069 0.000000723 -0.000004109 38 1 -0.000000245 0.000001538 0.000001793 39 1 -0.000000389 0.000002938 0.000000649 40 1 0.000000202 -0.000001456 -0.000000816 41 1 -0.000000457 0.000003570 0.000000529 42 1 0.000000233 -0.000003024 0.000003451 43 1 0.000000541 -0.000003814 -0.000002011 44 1 -0.000000389 0.000001213 0.000006072 45 1 0.000000377 -0.000002638 -0.000001595 46 1 -0.000000229 0.000001915 -0.000000647 47 1 0.000000158 -0.000001330 -0.000001080 48 1 -0.000000422 0.000003250 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 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 0.000000032 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 69 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00221 0.00291 0.00334 0.00462 Eigenvalues --- 0.00544 0.00988 0.01226 0.01389 0.01496 Eigenvalues --- 0.01799 0.01817 0.01921 0.02060 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02715 0.02961 0.03619 0.03835 Eigenvalues --- 0.04764 0.04903 0.05232 0.05591 0.05623 Eigenvalues --- 0.05673 0.05889 0.06098 0.06139 0.06664 Eigenvalues --- 0.07235 0.07969 0.08836 0.09347 0.12360 Eigenvalues --- 0.13980 0.14876 0.15343 0.15927 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16019 0.16030 Eigenvalues --- 0.16052 0.16103 0.16263 0.16490 0.17424 Eigenvalues --- 0.18011 0.18513 0.19815 0.21198 0.21989 Eigenvalues --- 0.22480 0.22757 0.23228 0.23730 0.24053 Eigenvalues --- 0.24128 0.24445 0.24734 0.24958 0.25017 Eigenvalues --- 0.25229 0.25757 0.25882 0.26383 0.26621 Eigenvalues --- 0.28047 0.28631 0.29329 0.30829 0.31633 Eigenvalues --- 0.32462 0.32878 0.33884 0.34441 0.34462 Eigenvalues --- 0.34531 0.34536 0.34787 0.34981 0.35282 Eigenvalues --- 0.35400 0.35422 0.35473 0.35501 0.35539 Eigenvalues --- 0.35554 0.35618 0.35885 0.36042 0.36215 Eigenvalues --- 0.38477 0.41078 0.41863 0.42029 0.42417 Eigenvalues --- 0.42863 0.43520 0.44173 0.45526 0.45875 Eigenvalues --- 0.46587 0.46965 0.47266 0.47526 0.47658 Eigenvalues --- 0.47748 0.48651 0.49776 0.51886 0.52143 Eigenvalues --- 0.53035 0.54268 0.55385 0.56958 0.61418 Eigenvalues --- 0.62912 0.65185 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.03378940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43150 0.56850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 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0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11761 -0.00000 -0.00000 -0.00000 -0.00000 -3.11761 D90 0.02434 -0.00000 -0.00000 -0.00000 -0.00000 0.02433 D91 0.02312 -0.00000 -0.00000 -0.00000 -0.00000 0.02311 D92 -3.11812 -0.00000 -0.00000 -0.00000 -0.00000 -3.11812 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 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3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-1.300769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714690 2.562760 2 9 0 -3.569173 -1.142489 1.732036 3 9 0 -7.010386 -1.112127 -1.438015 4 8 0 -0.873534 0.290035 -1.258591 5 7 0 -2.130535 2.040724 0.730523 6 7 0 1.550230 -1.017788 0.229948 7 7 0 -1.823183 2.743051 -0.382428 8 7 0 -3.484548 3.761619 0.750801 9 7 0 8.660731 0.930180 -1.670593 10 6 0 -1.561268 -0.209905 -0.138847 11 6 0 -0.886746 -1.562358 0.256231 12 6 0 -1.438016 0.801601 1.025487 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940626 15 6 0 0.478386 -1.383441 0.866277 16 6 0 -3.968976 -0.907360 0.461955 17 6 0 -3.519365 -0.242670 -1.770084 18 6 0 2.652127 -0.968655 1.055305 19 6 0 -5.304184 -1.134715 0.170930 20 6 0 -4.851022 -0.456765 -2.113532 21 6 0 -3.121946 2.659749 1.390032 22 6 0 2.404189 -1.316193 2.361077 23 6 0 -5.722446 -0.899762 -1.130596 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665472 3.762669 -0.326786 26 6 0 5.113893 -0.523141 1.273417 27 6 0 4.033601 -0.211567 -0.863670 28 6 0 6.325804 -0.139740 0.723526 29 6 0 5.240566 0.173465 -1.425451 30 6 0 6.396665 0.211826 -0.633139 31 6 0 7.644497 0.607734 -1.204976 32 1 0 -1.527097 -2.012024 1.021026 33 1 0 -0.380005 1.026580 1.182287 34 1 0 -1.859179 0.401386 1.947527 35 1 0 -0.152178 -2.100726 -1.710633 36 1 0 -1.796867 -2.678101 -1.370160 37 1 0 -0.403998 -3.479870 -0.623392 38 1 0 -1.072140 1.245312 -1.315349 39 1 0 -2.815611 0.095393 -2.522221 40 1 0 -5.989096 -1.482379 0.935045 41 1 0 -5.210909 -0.286388 -3.121919 42 1 0 -3.535350 2.283136 2.315308 43 1 0 3.087302 -1.361184 3.197150 44 1 0 -2.679756 4.528939 -1.089837 45 1 0 5.081140 -0.792813 2.323726 46 1 0 3.135037 -0.242780 -1.469268 47 1 0 7.219543 -0.111159 1.337570 48 1 0 5.294130 0.445273 -2.474350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611106 4.273458 6.297556 0.000000 5 N 5.076042 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336675 8.722106 3.130620 4.811767 7 N 5.930805 4.755719 6.548568 2.772506 1.351440 8 N 7.156608 5.002025 6.401238 4.786120 2.189804 9 N 9.352697 12.862519 15.805348 9.564609 11.110810 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660010 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843696 6.111045 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140568 5.872932 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200951 6.618781 25 C 7.072938 5.395924 6.623953 4.017274 2.090252 26 C 4.702434 8.717199 12.437721 6.551458 7.703887 27 C 4.977162 8.087427 11.095518 4.948488 6.753580 28 C 6.077531 9.996658 13.545175 7.479570 8.732935 29 C 6.294672 9.450554 12.318228 6.117487 7.903671 30 C 6.767082 10.331802 13.496284 7.297472 8.827094 31 C 8.191656 11.723297 14.757297 8.524122 10.067317 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271164 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934455 2.537801 5.198533 36 H 4.784357 3.888803 5.444048 3.110438 5.176052 37 H 3.821328 4.585818 7.064996 3.851769 5.940621 38 H 5.208350 4.606878 6.390253 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866917 3.475092 6.139310 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186144 6.699482 44 H 8.006105 6.396807 7.120198 4.610773 3.131544 45 H 4.433170 8.677574 12.667188 7.033043 7.910467 46 H 4.909698 7.483599 10.182650 4.049311 6.146521 47 H 6.775566 10.845074 14.532608 8.508754 9.613692 48 H 7.118541 9.938451 12.445907 6.288263 8.242714 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961537 2.254290 0.000000 9 N 7.613532 10.717198 12.703858 0.000000 10 C 3.235754 2.974539 4.501497 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587850 2.428952 3.609079 10.453233 1.547258 13 C 4.676120 3.424842 4.416674 11.841351 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939623 2.577687 17 C 5.504700 3.703668 4.731850 12.236838 2.548755 18 C 1.377609 5.989344 7.754160 6.865815 4.444592 19 C 6.855665 5.240291 5.255607 14.236357 3.867901 20 C 6.839785 4.733218 5.278865 13.589970 3.844841 21 C 6.057995 2.198941 1.324467 12.295948 3.606675 22 C 2.315168 6.471087 7.940680 7.774630 4.816466 23 C 7.399785 5.388330 5.502391 14.509172 4.332998 24 C 2.454814 6.710183 8.605027 5.395751 5.557409 25 C 6.398035 1.323694 1.353544 11.752093 4.127460 26 C 3.746091 7.844288 9.621096 4.833156 6.830108 27 C 2.830746 6.577483 8.655362 4.833741 5.641624 28 C 4.880645 8.714334 10.557668 3.511185 7.934388 29 C 4.216398 7.588624 9.681866 3.511444 6.933056 30 C 5.073934 8.604409 10.590311 2.591976 7.984414 31 C 6.468494 9.740283 11.731483 1.163402 9.303293 32 H 3.329302 4.966699 6.102425 10.940440 2.143387 33 H 2.968534 2.734478 4.159905 9.480671 2.160942 34 H 4.072861 3.303541 3.919839 11.137277 2.194398 35 H 2.799429 5.293257 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986897 11.066676 2.768327 37 H 3.257153 6.387245 7.988577 10.134816 3.502389 38 H 3.792939 1.917715 4.052220 9.744449 1.934181 39 H 5.279600 3.545944 4.959975 11.538136 2.710545 40 H 7.586464 6.078225 5.814311 15.074058 4.730549 41 H 7.581752 5.306506 5.862136 14.000314 4.714281 42 H 6.411548 3.228129 2.153177 12.902027 4.016856 43 H 3.359286 7.332871 8.684293 7.746508 5.836397 44 H 7.099352 2.103221 2.150446 11.911968 4.961052 45 H 4.111186 8.215551 9.827917 5.633539 7.108139 46 H 2.449406 5.889003 8.048778 5.652403 4.881227 47 H 5.847214 9.637209 11.398258 3.494346 8.904617 48 H 4.844643 7.766085 9.922950 3.495020 7.271885 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804740 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.586000 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583201 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689090 8.337991 6.625881 4.732209 27 C 5.223851 5.876565 7.086680 5.359277 4.123779 28 C 7.366348 7.826507 9.445898 7.697994 5.979922 29 C 6.586736 7.141786 8.356872 6.633987 5.509477 30 C 7.548958 8.030012 9.459888 7.706674 6.310241 31 C 8.923369 9.354388 10.760396 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362578 6.835713 8.595095 6.947567 4.863985 46 H 4.570927 5.312942 6.256291 4.578631 3.716675 47 H 8.305852 8.711134 10.422626 8.681126 6.876337 48 H 7.049105 7.595895 8.616005 6.950708 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309097 6.827686 4.543823 4.997732 22 C 6.662661 7.301194 1.373789 8.015529 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912271 4.342233 7.250687 5.585239 5.076683 26 C 9.127136 9.158313 2.511244 10.494086 10.524987 27 C 8.141416 7.607223 2.482763 9.440171 8.975455 28 C 10.326672 10.156576 3.780619 11.685545 11.535633 29 C 9.462883 8.776578 3.762792 10.744838 10.134633 30 C 10.483240 9.991338 4.273867 11.805489 11.364375 31 C 11.829916 11.210456 5.702422 13.137640 12.573647 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169408 5.116614 35 H 4.551067 3.846277 4.098308 5.569257 4.994403 36 H 3.348168 3.009694 5.347770 4.130166 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803164 7.102579 4.405546 5.371469 43 H 7.581446 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953248 6.368213 5.533498 45 H 9.240342 9.540997 2.745891 10.611616 10.883475 46 H 7.391772 6.661198 2.670873 8.643278 8.014861 47 H 11.250938 11.180293 4.655777 12.619527 12.558984 48 H 9.811047 8.868311 4.630101 11.037126 10.191564 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823396 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946814 0.000000 26 C 8.830257 3.025629 11.106186 1.403779 9.024817 27 C 8.032776 3.778118 9.783931 1.403216 7.807712 28 C 9.876303 4.409612 12.213752 2.425954 9.857737 29 C 9.167343 4.960032 11.019365 2.426836 8.751850 30 C 10.034416 5.219199 12.180145 2.803776 9.737795 31 C 11.263264 6.624126 13.451886 4.232350 10.817591 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663765 3.871284 34 H 2.646807 4.614912 5.108097 6.065286 4.137732 35 H 6.410598 4.871276 5.727708 4.901457 6.527716 36 H 6.153628 5.781505 4.316254 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355667 7.593195 38 H 3.677149 5.671180 5.124531 5.635062 3.138957 39 H 4.687802 7.285979 3.372928 7.434838 4.276843 40 H 5.058140 8.515187 2.162733 9.989957 6.336341 41 H 5.779377 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945171 5.175760 8.213034 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223378 8.508374 1.081491 45 H 8.948888 2.727891 11.342894 2.165832 9.369505 46 H 7.466600 4.044490 8.888270 2.147339 7.141063 47 H 10.706404 5.068264 13.198819 3.408811 10.746634 48 H 9.521959 5.902193 11.179434 3.409985 8.886642 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709015 5.019847 6.821923 6.254512 7.062779 34 H 7.066322 6.557697 8.293669 7.863543 8.651862 35 H 6.254985 4.669798 7.192694 5.859605 7.028245 36 H 7.706553 6.350959 8.763823 7.593415 8.719452 37 H 6.541197 5.516505 7.632883 6.771357 7.738070 38 H 6.935138 5.328705 7.797753 6.404002 7.570769 39 H 8.812859 7.053844 9.703383 8.130867 9.404691 40 H 11.149484 10.261812 12.389680 11.593924 12.599071 41 H 11.223929 9.516630 12.161608 10.598245 11.881835 42 H 9.152602 8.580120 10.278446 9.770399 10.565442 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583812 8.221479 10.304609 9.045125 10.061185 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382546 3.251914 0.000000 34 H 10.015024 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749374 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045719 2.473871 4.854807 4.877635 1.774132 38 H 8.740620 4.034336 2.600976 3.460924 3.492642 39 H 10.555164 4.319268 4.530195 4.581161 3.546194 40 H 13.957904 4.494146 6.149626 4.650795 6.438289 41 H 13.028261 5.806228 6.602099 6.116078 5.556466 42 H 11.840115 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143131 4.667259 5.397767 5.926845 44 H 11.044424 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868320 7.052352 6.736045 46 H 4.596569 5.573804 4.582307 6.085362 3.783650 47 H 2.676178 8.956406 7.685811 9.113613 8.221447 48 H 2.676178 8.048920 6.775302 8.409801 6.060334 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412166 0.000000 40 H 4.931379 6.132863 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420193 7.187042 4.508453 5.357791 4.701606 43 H 6.815402 5.592366 6.667640 8.347287 9.354828 44 H 7.266327 8.338925 3.662990 4.661170 7.154566 45 H 8.031569 6.781779 7.433685 9.307566 11.178285 46 H 5.501299 4.870219 4.465249 6.052544 9.516676 47 H 9.757902 8.562241 8.810789 10.753835 13.285722 48 H 7.826682 7.162504 6.520180 8.117426 11.943659 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807191 4.167815 9.291435 0.000000 45 H 11.654947 9.149068 2.249735 10.010243 0.000000 46 H 8.508113 8.074486 4.798809 7.531606 4.298448 47 H 13.207342 11.061480 4.700640 11.199059 2.451514 48 H 10.550380 10.211674 6.348172 9.065102 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121166656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2419 911. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.71D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003141 -0.000002080 2 9 0.000000309 -0.000002325 -0.000000759 3 9 -0.000000151 0.000001414 -0.000000212 4 8 -0.000000192 0.000001474 0.000000593 5 7 0.000000001 -0.000001073 0.000003003 6 7 0.000000124 -0.000000233 -0.000001364 7 7 -0.000000163 0.000000385 0.000003734 8 7 -0.000000019 -0.000001144 0.000005216 9 7 -0.000000308 0.000002429 -0.000000019 10 6 -0.000000003 0.000000079 0.000000080 11 6 0.000000109 -0.000000394 -0.000001679 12 6 0.000000112 -0.000001354 0.000001306 13 6 -0.000000044 0.000000418 0.000000029 14 6 -0.000000023 0.000001094 -0.000002854 15 6 0.000000198 -0.000001063 -0.000001658 16 6 0.000000088 -0.000000785 -0.000000403 17 6 -0.000000269 0.000001991 0.000000313 18 6 0.000000203 -0.000001194 -0.000001473 19 6 0.000000084 -0.000000483 -0.000000503 20 6 -0.000000299 0.000002345 0.000000276 21 6 0.000000061 -0.000001848 0.000003825 22 6 0.000000413 -0.000002806 -0.000001888 23 6 -0.000000127 0.000001093 -0.000000131 24 6 0.000000082 -0.000000445 -0.000001170 25 6 -0.000000293 0.000000309 0.000005168 26 6 0.000000170 -0.000001360 -0.000001282 27 6 -0.000000145 0.000001216 -0.000000707 28 6 0.000000102 -0.000000645 -0.000000897 29 6 -0.000000321 0.000001966 -0.000000497 30 6 -0.000000134 0.000001043 -0.000000559 31 6 -0.000000048 0.000001871 -0.000000345 32 1 0.000000240 -0.000001354 -0.000002130 33 1 0.000000138 -0.000001498 0.000001434 34 1 0.000000266 -0.000002511 0.000000889 35 1 -0.000000154 0.000002075 -0.000002447 36 1 -0.000000084 0.000001575 -0.000002913 37 1 0.000000071 0.000000723 -0.000004102 38 1 -0.000000265 0.000001544 0.000001816 39 1 -0.000000374 0.000002950 0.000000647 40 1 0.000000211 -0.000001457 -0.000000821 41 1 -0.000000449 0.000003570 0.000000539 42 1 0.000000238 -0.000003045 0.000003446 43 1 0.000000530 -0.000003811 -0.000002023 44 1 -0.000000369 0.000001170 0.000006096 45 1 0.000000383 -0.000002638 -0.000001621 46 1 -0.000000196 0.000001929 -0.000000645 47 1 0.000000220 -0.000001325 -0.000001088 48 1 -0.000000380 0.000003270 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001646 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 0.000000018 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 70 DE= 1.05D-11 DEPred=-1.30D-12 R=-8.04D+00 Trust test=-8.04D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00212 0.00306 0.00335 0.00466 Eigenvalues --- 0.00546 0.00987 0.01227 0.01387 0.01497 Eigenvalues --- 0.01799 0.01823 0.01920 0.02061 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02187 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02710 0.02960 0.03637 0.03830 Eigenvalues --- 0.04761 0.04904 0.05234 0.05592 0.05624 Eigenvalues --- 0.05673 0.05883 0.06098 0.06152 0.06671 Eigenvalues --- 0.07233 0.07960 0.08846 0.09351 0.12355 Eigenvalues --- 0.14059 0.14891 0.15406 0.15928 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16019 0.16030 Eigenvalues --- 0.16057 0.16103 0.16276 0.16498 0.17424 Eigenvalues --- 0.18036 0.18493 0.19835 0.21262 0.22017 Eigenvalues --- 0.22491 0.22768 0.23197 0.23702 0.24043 Eigenvalues --- 0.24127 0.24449 0.24735 0.24959 0.25017 Eigenvalues --- 0.25233 0.25753 0.25884 0.26417 0.26600 Eigenvalues --- 0.28056 0.28635 0.29332 0.30989 0.31626 Eigenvalues --- 0.32451 0.32925 0.33853 0.34442 0.34460 Eigenvalues --- 0.34532 0.34538 0.34788 0.34954 0.35288 Eigenvalues --- 0.35400 0.35420 0.35470 0.35499 0.35539 Eigenvalues --- 0.35556 0.35621 0.35880 0.36060 0.36196 Eigenvalues --- 0.38518 0.41042 0.41883 0.41968 0.42427 Eigenvalues --- 0.42817 0.43502 0.44191 0.45571 0.45892 Eigenvalues --- 0.46585 0.46946 0.47279 0.47526 0.47662 Eigenvalues --- 0.47747 0.48650 0.49824 0.51866 0.52175 Eigenvalues --- 0.53048 0.54316 0.55362 0.56981 0.61423 Eigenvalues --- 0.62947 0.65123 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.72610024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.62164049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.896103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714667 2.562759 2 9 0 -3.569175 -1.142506 1.732027 3 9 0 -7.010380 -1.112134 -1.438033 4 8 0 -0.873534 0.290054 -1.258581 5 7 0 -2.130551 2.040723 0.730543 6 7 0 1.550234 -1.017783 0.229944 7 7 0 -1.823197 2.743061 -0.382401 8 7 0 -3.484575 3.761608 0.750827 9 7 0 8.660749 0.930131 -1.670607 10 6 0 -1.561270 -0.209896 -0.138843 11 6 0 -0.886742 -1.562349 0.256228 12 6 0 -1.438026 0.801601 1.025500 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805338 -2.513841 -0.940635 15 6 0 0.478389 -1.383430 0.866273 16 6 0 -3.968977 -0.907368 0.461947 17 6 0 -3.519362 -0.242657 -1.770085 18 6 0 2.652130 -0.968645 1.055301 19 6 0 -5.304183 -1.134727 0.170917 20 6 0 -4.851017 -0.456756 -2.113538 21 6 0 -3.121970 2.659736 1.390051 22 6 0 2.404190 -1.316173 2.361076 23 6 0 -5.722442 -0.899766 -1.130608 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665493 3.762673 -0.326755 26 6 0 5.113888 -0.523095 1.273424 27 6 0 4.033618 -0.211621 -0.863688 28 6 0 6.325802 -0.139707 0.723532 29 6 0 5.240587 0.173399 -1.425472 30 6 0 6.396676 0.211802 -0.633148 31 6 0 7.644511 0.607697 -1.204987 32 1 0 -1.527092 -2.012022 1.021020 33 1 0 -0.380017 1.026585 1.182304 34 1 0 -1.859190 0.401377 1.947535 35 1 0 -0.152174 -2.100704 -1.710640 36 1 0 -1.796861 -2.678087 -1.370169 37 1 0 -0.403988 -3.479855 -0.623407 38 1 0 -1.072144 1.245331 -1.315331 39 1 0 -2.815608 0.095416 -2.522217 40 1 0 -5.989094 -1.482401 0.935026 41 1 0 -5.210903 -0.286371 -3.121925 42 1 0 -3.535376 2.283113 2.315322 43 1 0 3.087302 -1.361161 3.197150 44 1 0 -2.679777 4.528950 -1.089800 45 1 0 5.081125 -0.792720 2.323745 46 1 0 3.135062 -0.242867 -1.469296 47 1 0 7.219534 -0.111091 1.337585 48 1 0 5.294161 0.445162 -2.474382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076027 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336680 8.722107 3.130622 4.811781 7 N 5.930789 4.755721 6.548569 2.772507 1.351440 8 N 7.156593 5.002025 6.401232 4.786120 2.189804 9 N 9.352697 12.862534 15.805354 9.564623 11.110855 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672695 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081970 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260418 9.980051 4.400987 5.660018 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959381 3.843694 6.111039 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140560 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141176 5.200954 6.618800 25 C 7.072921 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437719 6.551450 7.703881 27 C 4.977163 8.087444 11.095526 4.948511 6.753637 28 C 6.077531 9.996662 13.545174 7.479566 8.732940 29 C 6.294672 9.450572 12.318236 6.117511 7.903732 30 C 6.767082 10.331815 13.496288 7.297482 8.827129 31 C 8.191656 11.723311 14.757302 8.524135 10.067357 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271146 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944289 6.934448 2.537803 5.198535 36 H 4.784362 3.888796 5.444042 3.110442 5.176051 37 H 3.821340 4.585813 7.064993 3.851771 5.940621 38 H 5.208336 4.606878 6.390253 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866904 3.475088 6.139302 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186136 6.699475 44 H 8.006088 6.396808 7.120198 4.610774 3.131544 45 H 4.433168 8.677567 12.667182 7.033024 7.910434 46 H 4.909700 7.483623 10.182662 4.049352 6.146605 47 H 6.775565 10.845075 14.532604 8.508745 9.613683 48 H 7.118542 9.938475 12.445919 6.288298 8.242797 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613533 10.717244 12.703917 0.000000 10 C 3.235759 2.974540 4.501496 10.398828 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587863 2.428952 3.609079 10.453266 1.547258 13 C 4.676123 3.424843 4.416671 11.841363 1.535096 14 C 3.026080 5.383557 7.029981 10.099535 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939635 2.577686 17 C 5.504701 3.703668 4.731845 12.236847 2.548755 18 C 1.377609 5.989350 7.754170 6.865815 4.444594 19 C 6.855668 5.240292 5.255604 14.236367 3.867901 20 C 6.839786 4.733219 5.278859 13.589976 3.844840 21 C 6.058010 2.198941 1.324467 12.296000 3.606673 22 C 2.315168 6.471078 7.940675 7.774630 4.816463 23 C 7.399786 5.388331 5.502386 14.509180 4.332998 24 C 2.454814 6.710199 8.605049 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844278 9.621090 4.833156 6.830104 27 C 2.830747 6.577543 8.655429 4.833741 5.641646 28 C 4.880646 8.714335 10.557676 3.511186 7.934389 29 C 4.216399 7.588689 9.681941 3.511445 6.933079 30 C 5.073934 8.604444 10.590356 2.591977 7.984426 31 C 6.468495 9.740325 11.731536 1.163402 9.303307 32 H 3.329302 4.966698 6.102422 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480709 2.160943 34 H 4.072874 3.303541 3.919839 11.137309 2.194398 35 H 2.799424 5.293260 7.178469 9.319612 2.833946 36 H 4.064482 5.510466 6.986894 11.066666 2.768327 37 H 3.257144 6.387247 7.988575 10.134794 3.502390 38 H 3.792944 1.917716 4.052220 9.744474 1.934181 39 H 5.279600 3.545944 4.959970 11.538143 2.710545 40 H 7.586467 6.078227 5.814308 15.074068 4.730549 41 H 7.581751 5.306506 5.862129 14.000318 4.714281 42 H 6.411563 3.228129 2.153178 12.902079 4.016854 43 H 3.359285 7.332860 8.684287 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912026 4.961053 45 H 4.111186 8.215512 9.827879 5.633539 7.108124 46 H 2.449406 5.889095 8.048874 5.652403 4.881263 47 H 5.847215 9.637194 11.398247 3.494347 8.904612 48 H 4.844644 7.766177 9.923054 3.495020 7.271916 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942829 5.583217 7.054536 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689086 8.337988 6.625886 4.732209 27 C 5.223852 5.876610 7.086696 5.359257 4.123780 28 C 7.366348 7.826511 9.445898 7.697995 5.979922 29 C 6.586737 7.141832 8.356889 6.633968 5.509477 30 C 7.548959 8.030039 9.459897 7.706665 6.310242 31 C 8.923371 9.354419 10.760407 9.011872 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408208 5.626152 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835688 8.595084 6.947581 4.863984 46 H 4.570928 5.313008 6.256316 4.578598 3.716676 47 H 8.305853 8.711128 10.422622 8.681132 6.876337 48 H 7.049106 7.595957 8.616029 6.950680 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827697 4.543819 4.997726 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925221 7.809783 1.470284 9.276028 9.177969 25 C 4.912271 4.342230 7.250694 5.585238 5.076681 26 C 9.127135 9.158308 2.511244 10.494085 10.524982 27 C 8.141431 7.607235 2.482764 9.440183 8.975464 28 C 10.326674 10.156573 3.780619 11.685547 11.535631 29 C 9.462899 8.776591 3.762792 10.744850 10.134643 30 C 10.483250 9.991344 4.273867 11.805497 11.364379 31 C 11.829928 11.210464 5.702423 13.137649 12.573653 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631940 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528225 4.636796 4.296987 5.490217 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803157 7.102592 4.405539 5.371461 43 H 7.581447 8.341012 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953254 6.368214 5.533496 45 H 9.240334 9.540985 2.745890 10.611609 10.883464 46 H 7.391795 6.661219 2.670874 8.643296 8.014877 47 H 11.250936 11.180286 4.655777 12.619525 12.558978 48 H 9.811069 8.868332 4.630101 11.037143 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823419 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632890 7.946834 0.000000 26 C 8.830254 3.025628 11.106183 1.403779 9.024807 27 C 8.032837 3.778118 9.783941 1.403216 7.807778 28 C 9.876312 4.409611 12.213751 2.425955 9.857741 29 C 9.167410 4.960032 11.019375 2.426836 8.751923 30 C 10.034457 5.219198 12.180150 2.803776 9.737836 31 C 11.263312 6.624126 13.451893 4.232350 10.817641 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132039 4.663785 3.871284 34 H 2.646806 4.614911 5.108097 6.065302 4.137732 35 H 6.410598 4.871279 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634061 5.932965 5.355657 7.593195 38 H 3.677149 5.671171 5.124532 5.635069 3.138957 39 H 4.687797 7.285975 3.372928 7.434838 4.276840 40 H 5.058136 8.515191 2.162733 9.989962 6.336341 41 H 5.779370 9.439991 2.145523 9.850647 5.539571 42 H 1.081145 6.945171 5.175752 8.213058 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471495 44 H 3.136743 8.480609 6.223377 8.508392 1.081491 45 H 8.948855 2.727889 11.342887 2.165832 9.369463 46 H 7.466687 4.044491 8.888285 2.147339 7.141161 47 H 10.706397 5.068263 13.198815 3.408811 10.746619 48 H 9.522050 5.902193 11.179449 3.409985 8.886746 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709011 5.019901 6.821929 6.254567 7.062811 34 H 7.066321 6.557738 8.293676 7.863586 8.651889 35 H 6.254990 4.669777 7.192696 5.859585 7.028236 36 H 7.706558 6.350942 8.763824 7.593398 8.719444 37 H 6.541204 5.516470 7.632884 6.771321 7.738052 38 H 6.935127 5.328743 7.797750 6.404041 7.570788 39 H 8.812852 7.053856 9.703378 8.130880 9.404696 40 H 11.149484 10.261823 12.389683 11.593936 12.599079 41 H 11.223923 9.516637 12.161604 10.598253 11.881838 42 H 9.152602 8.580179 10.278457 9.770463 10.565484 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583799 8.221546 10.304610 9.045202 10.061227 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382582 3.251912 0.000000 34 H 10.015054 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266260 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527046 1.776031 37 H 9.045698 2.473871 4.854808 4.877635 1.774132 38 H 8.740643 4.034336 2.600975 3.460924 3.492644 39 H 10.555170 4.319271 4.530194 4.581160 3.546192 40 H 13.957914 4.494147 6.149626 4.650796 6.438283 41 H 13.028265 5.806232 6.602098 6.116077 5.556461 42 H 11.840163 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397765 5.926848 44 H 11.044475 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868290 7.052331 6.736060 46 H 4.596569 5.573802 4.582387 6.085420 3.783613 47 H 2.676179 8.956407 7.685804 9.113610 8.221454 48 H 2.676178 8.048918 6.775374 8.409857 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931370 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592372 6.667630 8.347282 9.354832 44 H 7.266329 8.338927 3.662991 4.661168 7.154567 45 H 8.031581 6.781804 7.433657 9.307552 11.178280 46 H 5.501272 4.870164 4.465314 6.052566 9.516693 47 H 9.757908 8.562251 8.810776 10.753826 13.285721 48 H 7.826657 7.162455 6.520238 8.117448 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807189 4.167815 9.291424 0.000000 45 H 11.654936 9.149039 2.249731 10.010198 0.000000 46 H 8.508126 8.074568 4.798810 7.531707 4.298448 47 H 13.207335 11.061476 4.700638 11.199042 2.451514 48 H 10.550394 10.211760 6.348172 9.065212 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116043914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2310 1790. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003121 -0.000002167 2 9 0.000000295 -0.000002318 -0.000000776 3 9 -0.000000202 0.000001407 -0.000000218 4 8 -0.000000244 0.000001525 0.000000612 5 7 0.000000153 -0.000000872 0.000002637 6 7 -0.000000001 -0.000000255 -0.000001356 7 7 -0.000000395 0.000000297 0.000003989 8 7 -0.000000239 -0.000000878 0.000005216 9 7 -0.000000346 0.000002433 -0.000000000 10 6 -0.000000017 0.000000052 0.000000130 11 6 0.000000121 -0.000000345 -0.000001657 12 6 0.000000064 -0.000001264 0.000001343 13 6 -0.000000077 0.000000412 -0.000000082 14 6 -0.000000027 0.000001084 -0.000002850 15 6 0.000000186 -0.000001087 -0.000001651 16 6 0.000000189 -0.000000773 -0.000000379 17 6 -0.000000219 0.000001979 0.000000398 18 6 0.000000221 -0.000001177 -0.000001425 19 6 0.000000043 -0.000000490 -0.000000486 20 6 -0.000000290 0.000002344 0.000000272 21 6 0.000000219 -0.000002141 0.000003963 22 6 0.000000415 -0.000002850 -0.000001842 23 6 -0.000000089 0.000001116 -0.000000176 24 6 0.000000107 -0.000000454 -0.000001137 25 6 0.000000035 0.000000071 0.000005033 26 6 0.000000273 -0.000001341 -0.000001303 27 6 -0.000000102 0.000001249 -0.000000801 28 6 0.000000089 -0.000000618 -0.000001061 29 6 -0.000000164 0.000001990 -0.000000408 30 6 -0.000000132 0.000001047 -0.000000533 31 6 -0.000000180 0.000001814 -0.000000286 32 1 0.000000256 -0.000001359 -0.000002137 33 1 0.000000089 -0.000001503 0.000001434 34 1 0.000000274 -0.000002514 0.000000888 35 1 -0.000000154 0.000002073 -0.000002451 36 1 -0.000000077 0.000001573 -0.000002914 37 1 0.000000073 0.000000720 -0.000004111 38 1 -0.000000227 0.000001520 0.000001782 39 1 -0.000000393 0.000002933 0.000000656 40 1 0.000000201 -0.000001458 -0.000000806 41 1 -0.000000451 0.000003566 0.000000540 42 1 0.000000180 -0.000003033 0.000003526 43 1 0.000000547 -0.000003813 -0.000002011 44 1 -0.000000412 0.000001232 0.000006077 45 1 0.000000385 -0.000002664 -0.000001606 46 1 -0.000000228 0.000001945 -0.000000650 47 1 0.000000196 -0.000001343 -0.000001096 48 1 -0.000000399 0.000003285 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000041 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 71 DE= -1.27D-11 DEPred=-1.90D-12 R= 6.72D+00 Trust test= 6.72D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00027 0.00223 0.00307 0.00350 0.00462 Eigenvalues --- 0.00536 0.00988 0.01231 0.01386 0.01496 Eigenvalues --- 0.01799 0.01807 0.01921 0.02061 0.02063 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02459 Eigenvalues --- 0.02506 0.02718 0.02961 0.03688 0.03829 Eigenvalues --- 0.04763 0.04888 0.05228 0.05593 0.05624 Eigenvalues --- 0.05673 0.05871 0.06107 0.06163 0.06672 Eigenvalues --- 0.07269 0.07926 0.08870 0.09343 0.12321 Eigenvalues --- 0.14102 0.14901 0.15483 0.15926 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16021 0.16032 Eigenvalues --- 0.16074 0.16107 0.16273 0.16508 0.17425 Eigenvalues --- 0.18011 0.18453 0.19781 0.21369 0.22087 Eigenvalues --- 0.22517 0.22787 0.23162 0.23669 0.24088 Eigenvalues --- 0.24125 0.24449 0.24735 0.24958 0.25019 Eigenvalues --- 0.25241 0.25751 0.25887 0.26470 0.26612 Eigenvalues --- 0.28056 0.28640 0.29319 0.30923 0.31799 Eigenvalues --- 0.32401 0.32896 0.34107 0.34441 0.34486 Eigenvalues --- 0.34533 0.34550 0.34788 0.34976 0.35304 Eigenvalues --- 0.35400 0.35421 0.35481 0.35496 0.35544 Eigenvalues --- 0.35570 0.35635 0.35886 0.36073 0.36176 Eigenvalues --- 0.38612 0.41044 0.41887 0.42043 0.42403 Eigenvalues --- 0.42867 0.43525 0.44244 0.45845 0.45937 Eigenvalues --- 0.46583 0.46972 0.47281 0.47556 0.47663 Eigenvalues --- 0.47833 0.48676 0.49838 0.52093 0.52179 Eigenvalues --- 0.53065 0.54600 0.55327 0.56984 0.61347 Eigenvalues --- 0.63048 0.65093 1.25720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.41280089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12195 0.87805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.533007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714678 2.562762 2 9 0 -3.569175 -1.142495 1.732033 3 9 0 -7.010383 -1.112132 -1.438024 4 8 0 -0.873533 0.290041 -1.258587 5 7 0 -2.130542 2.040724 0.730529 6 7 0 1.550231 -1.017786 0.229948 7 7 0 -1.823187 2.743055 -0.382419 8 7 0 -3.484560 3.761615 0.750805 9 7 0 8.660737 0.930162 -1.670600 10 6 0 -1.561268 -0.209901 -0.138845 11 6 0 -0.886744 -1.562354 0.256233 12 6 0 -1.438021 0.801602 1.025492 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513852 -0.940626 15 6 0 0.478387 -1.383435 0.866278 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519362 -0.242667 -1.770085 18 6 0 2.652129 -0.968651 1.055305 19 6 0 -5.304184 -1.134720 0.170925 20 6 0 -4.851019 -0.456764 -2.113535 21 6 0 -3.121957 2.659745 1.390036 22 6 0 2.404190 -1.316184 2.361078 23 6 0 -5.722444 -0.899765 -1.130601 24 6 0 3.948811 -0.565556 0.491510 25 6 0 -2.665479 3.762670 -0.326778 26 6 0 5.113894 -0.523136 1.273416 27 6 0 4.033604 -0.211576 -0.863673 28 6 0 6.325806 -0.139739 0.723525 29 6 0 5.240571 0.173452 -1.425456 30 6 0 6.396668 0.211817 -0.633143 31 6 0 7.644502 0.607721 -1.204981 32 1 0 -1.527095 -2.012022 1.021027 33 1 0 -0.380010 1.026583 1.182294 34 1 0 -1.859185 0.401385 1.947530 35 1 0 -0.152177 -2.100719 -1.710633 36 1 0 -1.796865 -2.678098 -1.370160 37 1 0 -0.403994 -3.479865 -0.623393 38 1 0 -1.072141 1.245318 -1.315342 39 1 0 -2.815609 0.095400 -2.522219 40 1 0 -5.989095 -1.482387 0.935037 41 1 0 -5.210905 -0.286385 -3.121922 42 1 0 -3.535363 2.283129 2.315309 43 1 0 3.087303 -1.361172 3.197152 44 1 0 -2.679763 4.528943 -1.089827 45 1 0 5.081140 -0.792800 2.323727 46 1 0 3.135042 -0.242792 -1.469272 47 1 0 7.219544 -0.111155 1.337569 48 1 0 5.294136 0.445252 -2.474357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076037 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336678 8.722106 3.130620 4.811773 7 N 5.930799 4.755721 6.548570 2.772506 1.351440 8 N 7.156604 5.002026 6.401235 4.786119 2.189804 9 N 9.352697 12.862525 15.805349 9.564613 11.110827 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672705 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380811 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660014 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140565 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200951 6.618789 25 C 7.072932 5.395926 6.623953 4.017274 2.090252 26 C 4.702434 8.717202 12.437721 6.551457 7.703893 27 C 4.977162 8.087432 11.095518 4.948493 6.753595 28 C 6.077531 9.996662 13.545175 7.479570 8.732943 29 C 6.294672 9.450559 12.318228 6.117492 7.903688 30 C 6.767082 10.331807 13.496284 7.297474 8.827107 31 C 8.191656 11.723303 14.757298 8.524125 10.067332 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271157 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944291 6.934451 2.537801 5.198534 36 H 4.784359 3.888799 5.444045 3.110440 5.176052 37 H 3.821332 4.585815 7.064995 3.851770 5.940621 38 H 5.208344 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453939 42 H 5.866914 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186140 6.699480 44 H 8.006098 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677576 12.667188 7.033040 7.910468 46 H 4.909698 7.483604 10.182650 4.049318 6.146539 47 H 6.775566 10.845078 14.532608 8.508754 9.613698 48 H 7.118541 9.938457 12.445907 6.288270 8.242734 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613532 10.717213 12.703880 0.000000 10 C 3.235756 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587856 2.428952 3.609079 10.453246 1.547258 13 C 4.676121 3.424843 4.416672 11.841355 1.535096 14 C 3.026083 5.383556 7.029981 10.099541 2.553912 15 C 1.299024 4.887169 6.495370 8.873518 2.558837 16 C 5.525185 4.317746 4.702920 12.939627 2.577687 17 C 5.504700 3.703669 4.731847 12.236840 2.548755 18 C 1.377609 5.989346 7.754166 6.865815 4.444593 19 C 6.855666 5.240293 5.255606 14.236361 3.867901 20 C 6.839785 4.733219 5.278861 13.589970 3.844840 21 C 6.058001 2.198941 1.324467 12.295968 3.606674 22 C 2.315168 6.471084 7.940680 7.774630 4.816465 23 C 7.399785 5.388332 5.502389 14.509174 4.332998 24 C 2.454814 6.710189 8.605037 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752112 4.127460 26 C 3.746091 7.844291 9.621103 4.833156 6.830109 27 C 2.830746 6.577497 8.655379 4.833741 5.641629 28 C 4.880645 8.714339 10.557679 3.511186 7.934390 29 C 4.216398 7.588640 9.681887 3.511445 6.933062 30 C 5.073934 8.604421 10.590328 2.591977 7.984418 31 C 6.468495 9.740298 11.731503 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968541 2.734477 4.159905 9.480686 2.160943 34 H 4.072867 3.303541 3.919839 11.137290 2.194398 35 H 2.799427 5.293258 7.178469 9.319619 2.833946 36 H 4.064484 5.510465 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134807 3.502390 38 H 3.792940 1.917715 4.052219 9.744457 1.934181 39 H 5.279599 3.545944 4.959972 11.538136 2.710545 40 H 7.586465 6.078227 5.814310 15.074061 4.730549 41 H 7.581751 5.306507 5.862132 14.000313 4.714281 42 H 6.411555 3.228129 2.153178 12.902048 4.016854 43 H 3.359285 7.332866 8.684293 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911988 4.961052 45 H 4.111185 8.215549 9.827919 5.633539 7.108138 46 H 2.449406 5.889021 8.048798 5.652403 4.881234 47 H 5.847214 9.637213 11.398267 3.494347 8.904618 48 H 4.844643 7.766106 9.922975 3.495020 7.271892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.586000 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583209 7.054533 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689095 8.337992 6.625880 4.732209 27 C 5.223851 5.876577 7.086683 5.359272 4.123779 28 C 7.366348 7.826514 9.445900 7.697992 5.979922 29 C 6.586736 7.141800 8.356876 6.633982 5.509477 30 C 7.548958 8.030023 9.459891 7.706670 6.310241 31 C 8.923370 9.354401 10.760400 9.011878 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408210 5.626151 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835714 8.595095 6.947567 4.863984 46 H 4.570927 5.312956 6.256295 4.578624 3.716675 47 H 8.305852 8.711139 10.422627 8.681124 6.876337 48 H 7.049105 7.595911 8.616009 6.950701 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827692 4.543821 4.997728 22 C 6.662662 7.301193 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177968 25 C 4.912272 4.342232 7.250690 5.585240 5.076683 26 C 9.127138 9.158312 2.511244 10.494087 10.524986 27 C 8.141419 7.607224 2.482763 9.440173 8.975455 28 C 10.326675 10.156576 3.780619 11.685547 11.535633 29 C 9.462887 8.776580 3.762792 10.744840 10.134633 30 C 10.483243 9.991339 4.273867 11.805491 11.364375 31 C 11.829920 11.210458 5.702423 13.137643 12.573648 32 H 2.737813 3.858763 4.307634 3.969726 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803159 7.102587 4.405542 5.371463 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798579 4.892437 7.953250 6.368215 5.533498 45 H 9.240343 9.540995 2.745890 10.611617 10.883473 46 H 7.391776 6.661200 2.670873 8.643281 8.014862 47 H 11.250940 11.180292 4.655777 12.619529 12.558983 48 H 9.811051 8.868314 4.630101 11.037128 10.191564 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823406 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632892 7.946822 0.000000 26 C 8.830265 3.025629 11.106186 1.403779 9.024821 27 C 8.032792 3.778118 9.783932 1.403216 7.807728 28 C 9.876314 4.409612 12.213752 2.425954 9.857745 29 C 9.167362 4.960032 11.019366 2.426836 8.751869 30 C 10.034433 5.219198 12.180146 2.803776 9.737809 31 C 11.263283 6.624127 13.451887 4.232350 10.817608 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663774 3.871284 34 H 2.646807 4.614914 5.108097 6.065294 4.137732 35 H 6.410597 4.871277 5.727705 4.901455 6.527716 36 H 6.153626 5.781506 4.316251 6.398550 6.582297 37 H 7.009710 4.634057 5.932966 5.355662 7.593195 38 H 3.677148 5.671176 5.124532 5.635064 3.138956 39 H 4.687798 7.285977 3.372928 7.434837 4.276841 40 H 5.058138 8.515190 2.162733 9.989959 6.336342 41 H 5.779372 9.439992 2.145523 9.850646 5.539573 42 H 1.081145 6.945174 5.175754 8.213045 3.150613 43 H 7.615009 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480615 6.223379 8.508381 1.081491 45 H 8.948891 2.727890 11.342894 2.165832 9.369503 46 H 7.466619 4.044490 8.888271 2.147339 7.141083 47 H 10.706414 5.068264 13.198819 3.408811 10.746639 48 H 9.521982 5.902192 11.179436 3.409985 8.886666 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709021 5.019862 6.821931 6.254528 7.062792 34 H 7.066329 6.557709 8.293677 7.863556 8.651874 35 H 6.254984 4.669793 7.192693 5.859599 7.028242 36 H 7.706552 6.350955 8.763821 7.593411 8.719449 37 H 6.541194 5.516496 7.632878 6.771347 7.738063 38 H 6.935137 5.328713 7.797755 6.404010 7.570775 39 H 8.812857 7.053845 9.703381 8.130867 9.404691 40 H 11.149486 10.261814 12.389683 11.593926 12.599074 41 H 11.223927 9.516630 12.161606 10.598245 11.881834 42 H 9.152612 8.580137 10.278459 9.770418 10.565460 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583815 8.221494 10.304616 9.045144 10.061199 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251912 0.000000 34 H 10.015036 2.606381 1.778881 0.000000 35 H 8.269191 3.059450 4.266257 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527047 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740627 4.034336 2.600976 3.460924 3.492643 39 H 10.555164 4.319270 4.530194 4.581160 3.546193 40 H 13.957908 4.494146 6.149626 4.650795 6.438286 41 H 13.028260 5.806230 6.602099 6.116077 5.556463 42 H 11.840135 4.914939 3.580347 2.546722 6.846333 43 H 6.635011 5.143131 4.667257 5.397768 5.926846 44 H 11.044441 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868321 7.052355 6.736046 46 H 4.596569 5.573804 4.582325 6.085376 3.783643 47 H 2.676179 8.956406 7.685817 9.113620 8.221446 48 H 2.676178 8.048919 6.775321 8.409816 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931374 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508452 5.357787 4.701602 43 H 6.815403 5.592367 6.667636 8.347285 9.354831 44 H 7.266328 8.338926 3.662990 4.661169 7.154568 45 H 8.031569 6.781779 7.433681 9.307563 11.178287 46 H 5.501294 4.870208 4.465260 6.052546 9.516679 47 H 9.757901 8.562238 8.810789 10.753833 13.285724 48 H 7.826676 7.162492 6.520192 8.117428 11.943662 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610406 0.000000 44 H 5.807191 4.167815 9.291431 0.000000 45 H 11.654945 9.149073 2.249734 10.010240 0.000000 46 H 8.508112 8.074505 4.798809 7.531625 4.298448 47 H 13.207340 11.061492 4.700639 11.199064 2.451514 48 H 10.550380 10.211696 6.348172 9.065126 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119244361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000456 -0.000003145 -0.000002124 2 9 0.000000309 -0.000002323 -0.000000760 3 9 -0.000000174 0.000001410 -0.000000216 4 8 -0.000000193 0.000001477 0.000000597 5 7 -0.000000089 -0.000000980 0.000003032 6 7 0.000000077 -0.000000238 -0.000001370 7 7 -0.000000120 0.000000321 0.000003725 8 7 -0.000000086 -0.000001167 0.000005352 9 7 -0.000000286 0.000002437 -0.000000032 10 6 -0.000000036 0.000000058 0.000000109 11 6 0.000000089 -0.000000372 -0.000001680 12 6 0.000000121 -0.000001358 0.000001317 13 6 -0.000000077 0.000000415 -0.000000018 14 6 -0.000000020 0.000001091 -0.000002867 15 6 0.000000188 -0.000001071 -0.000001634 16 6 0.000000104 -0.000000772 -0.000000447 17 6 -0.000000213 0.000001983 0.000000389 18 6 0.000000195 -0.000001204 -0.000001481 19 6 0.000000111 -0.000000486 -0.000000466 20 6 -0.000000300 0.000002349 0.000000260 21 6 0.000000115 -0.000001908 0.000003826 22 6 0.000000407 -0.000002814 -0.000001837 23 6 -0.000000133 0.000001096 -0.000000135 24 6 0.000000117 -0.000000435 -0.000001177 25 6 -0.000000234 0.000000282 0.000005100 26 6 0.000000208 -0.000001343 -0.000001285 27 6 -0.000000099 0.000001232 -0.000000769 28 6 0.000000110 -0.000000615 -0.000000973 29 6 -0.000000230 0.000001959 -0.000000440 30 6 -0.000000101 0.000001066 -0.000000608 31 6 -0.000000245 0.000001807 -0.000000246 32 1 0.000000256 -0.000001350 -0.000002136 33 1 0.000000121 -0.000001493 0.000001435 34 1 0.000000278 -0.000002497 0.000000871 35 1 -0.000000159 0.000002069 -0.000002442 36 1 -0.000000068 0.000001578 -0.000002906 37 1 0.000000068 0.000000727 -0.000004105 38 1 -0.000000253 0.000001550 0.000001796 39 1 -0.000000384 0.000002944 0.000000649 40 1 0.000000203 -0.000001458 -0.000000823 41 1 -0.000000458 0.000003572 0.000000526 42 1 0.000000253 -0.000003014 0.000003402 43 1 0.000000536 -0.000003812 -0.000002012 44 1 -0.000000375 0.000001202 0.000006068 45 1 0.000000394 -0.000002630 -0.000001611 46 1 -0.000000200 0.000001922 -0.000000643 47 1 0.000000204 -0.000001322 -0.000001088 48 1 -0.000000387 0.000003260 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001645 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 0.000000017 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 72 DE= 1.91D-11 DEPred=-1.53D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00208 0.00273 0.00326 0.00463 Eigenvalues --- 0.00546 0.00988 0.01231 0.01391 0.01496 Eigenvalues --- 0.01799 0.01817 0.01922 0.02061 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02165 0.02174 Eigenvalues --- 0.02187 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02506 0.02713 0.02956 0.03629 0.03836 Eigenvalues --- 0.04764 0.04905 0.05235 0.05592 0.05625 Eigenvalues --- 0.05674 0.05894 0.06097 0.06166 0.06668 Eigenvalues --- 0.07250 0.07964 0.08830 0.09347 0.12357 Eigenvalues --- 0.13913 0.14879 0.15362 0.15927 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16022 0.16030 Eigenvalues --- 0.16054 0.16104 0.16258 0.16512 0.17431 Eigenvalues --- 0.18032 0.18501 0.19890 0.21200 0.21981 Eigenvalues --- 0.22478 0.22763 0.23228 0.23725 0.24057 Eigenvalues --- 0.24139 0.24445 0.24735 0.24959 0.25017 Eigenvalues --- 0.25243 0.25757 0.25883 0.26394 0.26631 Eigenvalues --- 0.28055 0.28645 0.29342 0.30829 0.31630 Eigenvalues --- 0.32502 0.32888 0.33858 0.34440 0.34463 Eigenvalues --- 0.34529 0.34536 0.34789 0.34974 0.35284 Eigenvalues --- 0.35400 0.35418 0.35473 0.35504 0.35540 Eigenvalues --- 0.35557 0.35618 0.35889 0.36056 0.36225 Eigenvalues --- 0.38512 0.41086 0.41854 0.41958 0.42455 Eigenvalues --- 0.42815 0.43536 0.44162 0.45498 0.45885 Eigenvalues --- 0.46594 0.46988 0.47279 0.47520 0.47664 Eigenvalues --- 0.47739 0.48656 0.49832 0.51815 0.52198 Eigenvalues --- 0.53071 0.54298 0.55407 0.56994 0.61448 Eigenvalues --- 0.62896 0.65178 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.28400870D-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: 0.64794 0.35206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 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1.89055 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 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3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.592808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562759 2 9 0 -3.569174 -1.142496 1.732033 3 9 0 -7.010384 -1.112130 -1.438022 4 8 0 -0.873534 0.290042 -1.258587 5 7 0 -2.130541 2.040723 0.730531 6 7 0 1.550231 -1.017786 0.229947 7 7 0 -1.823189 2.743055 -0.382417 8 7 0 -3.484558 3.761615 0.750812 9 7 0 8.660738 0.930161 -1.670599 10 6 0 -1.561269 -0.209901 -0.138846 11 6 0 -0.886745 -1.562354 0.256230 12 6 0 -1.438020 0.801601 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513850 -0.940630 15 6 0 0.478387 -1.383437 0.866275 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519363 -0.242665 -1.770085 18 6 0 2.652129 -0.968652 1.055303 19 6 0 -5.304184 -1.134720 0.170925 20 6 0 -4.851020 -0.456761 -2.113534 21 6 0 -3.121955 2.659744 1.390040 22 6 0 2.404190 -1.316186 2.361077 23 6 0 -5.722445 -0.899763 -1.130601 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665480 3.762670 -0.326773 26 6 0 5.113891 -0.523121 1.273420 27 6 0 4.033608 -0.211590 -0.863677 28 6 0 6.325803 -0.139725 0.723529 29 6 0 5.240574 0.173438 -1.425460 30 6 0 6.396669 0.211817 -0.633143 31 6 0 7.644502 0.607720 -1.204980 32 1 0 -1.527096 -2.012024 1.021024 33 1 0 -0.380009 1.026582 1.182293 34 1 0 -1.859183 0.401383 1.947530 35 1 0 -0.152177 -2.100717 -1.710636 36 1 0 -1.796865 -2.678096 -1.370164 37 1 0 -0.403994 -3.479864 -0.623399 38 1 0 -1.072142 1.245319 -1.315342 39 1 0 -2.815610 0.095402 -2.522219 40 1 0 -5.989095 -1.482387 0.935037 41 1 0 -5.210907 -0.286381 -3.121922 42 1 0 -3.535359 2.283128 2.315314 43 1 0 3.087302 -1.361177 3.197150 44 1 0 -2.679765 4.528943 -1.089822 45 1 0 5.081134 -0.792773 2.323734 46 1 0 3.135048 -0.242817 -1.469279 47 1 0 7.219539 -0.111129 1.337576 48 1 0 5.294143 0.445226 -2.474363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076037 3.633945 6.201288 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811772 7 N 5.930799 4.755720 6.548568 2.772506 1.351440 8 N 7.156603 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862525 15.805350 9.564615 11.110827 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618788 25 C 7.072932 5.395924 6.623952 4.017274 2.090252 26 C 4.702434 8.717199 12.437720 6.551454 7.703884 27 C 4.977163 8.087434 11.095521 4.948498 6.753603 28 C 6.077531 9.996659 13.545174 7.479568 8.732936 29 C 6.294672 9.450561 12.318231 6.117497 7.903695 30 C 6.767082 10.331807 13.496285 7.297476 8.827107 31 C 8.191656 11.723303 14.757299 8.524127 10.067333 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271157 3.895880 7.443252 2.596913 2.072905 34 H 3.416398 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821332 4.585816 7.064995 3.851769 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866912 3.475091 6.139308 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186141 6.699480 44 H 8.006098 6.396807 7.120197 4.610773 3.131544 45 H 4.433169 8.677571 12.667186 7.033035 7.910453 46 H 4.909698 7.483609 10.182655 4.049328 6.146556 47 H 6.775566 10.845074 14.532606 8.508750 9.613687 48 H 7.118541 9.938461 12.445912 6.288277 8.242748 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717216 12.703881 0.000000 10 C 3.235756 2.974539 4.501497 10.398819 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453246 1.547258 13 C 4.676121 3.424842 4.416673 11.841356 1.535096 14 C 3.026084 5.383555 7.029982 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317745 4.702920 12.939627 2.577687 17 C 5.504700 3.703668 4.731848 12.236842 2.548754 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855666 5.240291 5.255606 14.236361 3.867901 20 C 6.839785 4.733218 5.278863 13.589972 3.844840 21 C 6.058000 2.198941 1.324467 12.295968 3.606674 22 C 2.315168 6.471084 7.940678 7.774630 4.816465 23 C 7.399786 5.388330 5.502390 14.509175 4.332998 24 C 2.454814 6.710189 8.605035 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752114 4.127460 26 C 3.746091 7.844283 9.621092 4.833156 6.830106 27 C 2.830746 6.577508 8.655389 4.833741 5.641633 28 C 4.880646 8.714333 10.557670 3.511186 7.934388 29 C 4.216399 7.588651 9.681896 3.511445 6.933065 30 C 5.073934 8.604423 10.590328 2.591977 7.984419 31 C 6.468495 9.740300 11.731503 1.163402 9.303299 32 H 3.329302 4.966698 6.102424 10.940440 2.143387 33 H 2.968540 2.734478 4.159905 9.480686 2.160943 34 H 4.072866 3.303540 3.919839 11.137289 2.194398 35 H 2.799427 5.293257 7.178470 9.319619 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257150 6.387246 7.988576 10.134807 3.502389 38 H 3.792941 1.917715 4.052220 9.744459 1.934181 39 H 5.279600 3.545944 4.959974 11.538139 2.710545 40 H 7.586465 6.078226 5.814310 15.074062 4.730549 41 H 7.581751 5.306505 5.862134 14.000316 4.714281 42 H 6.411553 3.228129 2.153177 12.902046 4.016855 43 H 3.359286 7.332867 8.684291 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911991 4.961052 45 H 4.111186 8.215534 9.827900 5.633539 7.108132 46 H 2.449406 5.889041 8.048817 5.652403 4.881242 47 H 5.847215 9.637202 11.398251 3.494347 8.904614 48 H 4.844643 7.766122 9.922992 3.495020 7.271898 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583208 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174326 6.689088 8.337990 6.625884 4.732209 27 C 5.223851 5.876583 7.086687 5.359268 4.123779 28 C 7.366348 7.826508 9.445898 7.697994 5.979922 29 C 6.586736 7.141805 8.356879 6.633979 5.509477 30 C 7.548959 8.030023 9.459891 7.706670 6.310241 31 C 8.923370 9.354400 10.760401 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465551 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835702 8.595090 6.947573 4.863985 46 H 4.570927 5.312969 6.256302 4.578617 3.716675 47 H 8.305853 8.711130 10.422624 8.681129 6.876337 48 H 7.049105 7.595920 8.616014 6.950696 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827690 4.543822 4.997730 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585238 5.076682 26 C 9.127136 9.158311 2.511244 10.494085 10.524985 27 C 8.141422 7.607228 2.482763 9.440176 8.975459 28 C 10.326673 10.156575 3.780619 11.685546 11.535632 29 C 9.462890 8.776584 3.762792 10.744843 10.134637 30 C 10.483244 9.991341 4.273867 11.805492 11.364377 31 C 11.829921 11.210459 5.702423 13.137644 12.573650 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579936 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803162 7.102584 4.405545 5.371467 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953251 6.368213 5.533497 45 H 9.240339 9.540992 2.745891 10.611613 10.883470 46 H 7.391782 6.661206 2.670874 8.643286 8.014868 47 H 11.250937 11.180290 4.655777 12.619526 12.558981 48 H 9.811056 8.868319 4.630101 11.037133 10.191570 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823404 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946822 0.000000 26 C 8.830254 3.025629 11.106185 1.403779 9.024812 27 C 8.032801 3.778118 9.783935 1.403216 7.807739 28 C 9.876305 4.409612 12.213751 2.425955 9.857738 29 C 9.167369 4.960032 11.019369 2.426836 8.751880 30 C 10.034432 5.219199 12.180147 2.803776 9.737811 31 C 11.263283 6.624127 13.451889 4.232350 10.817610 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198225 3.824899 6.132039 4.663772 3.871284 34 H 2.646806 4.614912 5.108097 6.065292 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124531 5.635065 3.138957 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058139 8.515189 2.162733 9.989959 6.336341 41 H 5.779375 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945170 5.175758 8.213043 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480615 6.223377 8.508381 1.081491 45 H 8.948873 2.727890 11.342891 2.165832 9.369487 46 H 7.466636 4.044490 8.888276 2.147339 7.141104 47 H 10.706399 5.068264 13.198817 3.408811 10.746626 48 H 9.521996 5.902193 11.179440 3.409985 8.886685 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709012 5.019869 6.821925 6.254534 7.062791 34 H 7.066321 6.557714 8.293671 7.863560 8.651873 35 H 6.254987 4.669789 7.192695 5.859596 7.028242 36 H 7.706555 6.350952 8.763824 7.593408 8.719449 37 H 6.541201 5.516490 7.632884 6.771342 7.738063 38 H 6.935133 5.328721 7.797752 6.404018 7.570777 39 H 8.812856 7.053849 9.703381 8.130872 9.404693 40 H 11.149484 10.261816 12.389681 11.593929 12.599074 41 H 11.223926 9.516633 12.161606 10.598249 11.881836 42 H 9.152601 8.580144 10.278449 9.770424 10.565458 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583806 8.221506 10.304608 9.045156 10.061202 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251913 0.000000 34 H 10.015035 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266257 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740629 4.034337 2.600976 3.460924 3.492642 39 H 10.555166 4.319269 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438287 41 H 13.028262 5.806229 6.602099 6.116078 5.556464 42 H 11.840134 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397767 5.926846 44 H 11.044444 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868307 7.052343 6.736052 46 H 4.596569 5.573803 4.582340 6.085386 3.783634 47 H 2.676179 8.956406 7.685807 9.113611 8.221450 48 H 2.676178 8.048919 6.775331 8.409823 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420191 7.187041 4.508453 5.357790 4.701605 43 H 6.815403 5.592368 6.667637 8.347286 9.354829 44 H 7.266327 8.338925 3.662990 4.661169 7.154566 45 H 8.031574 6.781790 7.433673 9.307560 11.178283 46 H 5.501288 4.870196 4.465276 6.052553 9.516683 47 H 9.757905 8.562246 8.810783 10.753831 13.285721 48 H 7.826671 7.162483 6.520204 8.117435 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654943 9.149054 2.249734 10.010224 0.000000 46 H 8.508118 8.074520 4.798809 7.531648 4.298448 47 H 13.207339 11.061476 4.700639 11.199051 2.451514 48 H 10.550386 10.211708 6.348172 9.065147 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119017850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000449 -0.000003134 -0.000002120 2 9 0.000000301 -0.000002318 -0.000000773 3 9 -0.000000217 0.000001407 -0.000000231 4 8 -0.000000202 0.000001504 0.000000616 5 7 -0.000000266 -0.000000908 0.000003180 6 7 0.000000032 -0.000000241 -0.000001373 7 7 -0.000000099 0.000000260 0.000003771 8 7 -0.000000127 -0.000001238 0.000005461 9 7 -0.000000246 0.000002452 -0.000000048 10 6 -0.000000086 0.000000057 0.000000096 11 6 0.000000110 -0.000000385 -0.000001674 12 6 0.000000122 -0.000001339 0.000001287 13 6 -0.000000134 0.000000391 0.000000009 14 6 -0.000000027 0.000001099 -0.000002860 15 6 0.000000201 -0.000001074 -0.000001654 16 6 0.000000168 -0.000000736 -0.000000543 17 6 -0.000000145 0.000001981 0.000000478 18 6 0.000000226 -0.000001190 -0.000001498 19 6 0.000000130 -0.000000487 -0.000000438 20 6 -0.000000277 0.000002362 0.000000213 21 6 0.000000254 -0.000002020 0.000003759 22 6 0.000000398 -0.000002827 -0.000001811 23 6 -0.000000137 0.000001073 -0.000000078 24 6 0.000000118 -0.000000425 -0.000001225 25 6 -0.000000209 0.000000410 0.000004955 26 6 0.000000205 -0.000001365 -0.000001264 27 6 -0.000000088 0.000001244 -0.000000749 28 6 0.000000139 -0.000000602 -0.000001065 29 6 -0.000000183 0.000001978 -0.000000387 30 6 -0.000000046 0.000001087 -0.000000656 31 6 -0.000000397 0.000001757 -0.000000178 32 1 0.000000266 -0.000001350 -0.000002142 33 1 0.000000127 -0.000001500 0.000001437 34 1 0.000000291 -0.000002491 0.000000850 35 1 -0.000000165 0.000002062 -0.000002435 36 1 -0.000000062 0.000001575 -0.000002907 37 1 0.000000071 0.000000721 -0.000004107 38 1 -0.000000245 0.000001523 0.000001803 39 1 -0.000000397 0.000002944 0.000000641 40 1 0.000000200 -0.000001456 -0.000000829 41 1 -0.000000467 0.000003570 0.000000516 42 1 0.000000271 -0.000002982 0.000003337 43 1 0.000000556 -0.000003808 -0.000002006 44 1 -0.000000380 0.000001217 0.000006064 45 1 0.000000374 -0.000002662 -0.000001607 46 1 -0.000000208 0.000001941 -0.000000635 47 1 0.000000200 -0.000001347 -0.000001087 48 1 -0.000000399 0.000003272 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000037 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 73 DE= -4.46D-11 DEPred=-2.59D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00214 0.00312 0.00339 0.00470 Eigenvalues --- 0.00539 0.00985 0.01223 0.01387 0.01496 Eigenvalues --- 0.01800 0.01815 0.01922 0.02062 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02717 0.02957 0.03694 0.03831 Eigenvalues --- 0.04761 0.04892 0.05229 0.05593 0.05625 Eigenvalues --- 0.05673 0.05873 0.06100 0.06183 0.06677 Eigenvalues --- 0.07259 0.07929 0.08865 0.09346 0.12335 Eigenvalues --- 0.14098 0.14913 0.15500 0.15930 0.15999 Eigenvalues --- 0.16002 0.16004 0.16008 0.16022 0.16032 Eigenvalues --- 0.16070 0.16105 0.16284 0.16519 0.17426 Eigenvalues --- 0.18043 0.18445 0.19805 0.21369 0.22079 Eigenvalues --- 0.22518 0.22773 0.23167 0.23667 0.24061 Eigenvalues --- 0.24128 0.24452 0.24739 0.24959 0.25016 Eigenvalues --- 0.25251 0.25757 0.25887 0.26446 0.26597 Eigenvalues --- 0.28067 0.28645 0.29323 0.30961 0.31793 Eigenvalues --- 0.32412 0.32926 0.34040 0.34440 0.34459 Eigenvalues --- 0.34531 0.34544 0.34787 0.34963 0.35307 Eigenvalues --- 0.35400 0.35424 0.35480 0.35496 0.35544 Eigenvalues --- 0.35561 0.35631 0.35872 0.36087 0.36167 Eigenvalues --- 0.38580 0.41023 0.41901 0.42054 0.42434 Eigenvalues --- 0.42895 0.43524 0.44186 0.45834 0.46088 Eigenvalues --- 0.46590 0.46984 0.47284 0.47560 0.47661 Eigenvalues --- 0.47813 0.48737 0.49932 0.51818 0.52232 Eigenvalues --- 0.53086 0.54534 0.55340 0.57020 0.61400 Eigenvalues --- 0.63047 0.65090 1.25770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.33961859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43872 0.56128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 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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=-2.252609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714674 2.562762 2 9 0 -3.569174 -1.142496 1.732032 3 9 0 -7.010382 -1.112134 -1.438026 4 8 0 -0.873534 0.290045 -1.258586 5 7 0 -2.130545 2.040724 0.730532 6 7 0 1.550232 -1.017784 0.229947 7 7 0 -1.823192 2.743057 -0.382416 8 7 0 -3.484565 3.761613 0.750811 9 7 0 8.660741 0.930152 -1.670602 10 6 0 -1.561269 -0.209900 -0.138845 11 6 0 -0.886744 -1.562352 0.256231 12 6 0 -1.438022 0.801602 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805340 -2.513849 -0.940628 15 6 0 0.478388 -1.383433 0.866277 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519362 -0.242665 -1.770085 18 6 0 2.652129 -0.968649 1.055304 19 6 0 -5.304183 -1.134722 0.170923 20 6 0 -4.851018 -0.456763 -2.113536 21 6 0 -3.121961 2.659743 1.390039 22 6 0 2.404190 -1.316180 2.361078 23 6 0 -5.722443 -0.899766 -1.130603 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665485 3.762671 -0.326773 26 6 0 5.113894 -0.523129 1.273418 27 6 0 4.033608 -0.211584 -0.863676 28 6 0 6.325806 -0.139735 0.723526 29 6 0 5.240575 0.173442 -1.425459 30 6 0 6.396671 0.211813 -0.633144 31 6 0 7.644505 0.607713 -1.204982 32 1 0 -1.527094 -2.012022 1.021025 33 1 0 -0.380012 1.026585 1.182295 34 1 0 -1.859185 0.401384 1.947531 35 1 0 -0.152176 -2.100715 -1.710634 36 1 0 -1.796863 -2.678095 -1.370162 37 1 0 -0.403992 -3.479862 -0.623396 38 1 0 -1.072142 1.245321 -1.315341 39 1 0 -2.815609 0.095403 -2.522219 40 1 0 -5.989095 -1.482390 0.935035 41 1 0 -5.210904 -0.286384 -3.121923 42 1 0 -3.535366 2.283125 2.315312 43 1 0 3.087303 -1.361168 3.197152 44 1 0 -2.679770 4.528944 -1.089821 45 1 0 5.081138 -0.792787 2.323730 46 1 0 3.135046 -0.242804 -1.469276 47 1 0 7.219543 -0.111146 1.337572 48 1 0 5.294142 0.445235 -2.474361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811775 7 N 5.930797 4.755720 6.548569 2.772507 1.351440 8 N 7.156600 5.002024 6.401234 4.786120 2.189804 9 N 9.352697 12.862527 15.805351 9.564616 11.110835 10 C 3.861581 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260416 9.980050 4.400988 5.660016 19 C 6.536684 2.333962 2.345280 4.868686 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843694 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140564 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141175 5.200953 6.618793 25 C 7.072930 5.395924 6.623952 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551457 7.703893 27 C 4.977162 8.087434 11.095520 4.948497 6.753604 28 C 6.077531 9.996662 13.545175 7.479571 8.732945 29 C 6.294672 9.450562 12.318230 6.117497 7.903698 30 C 6.767082 10.331809 13.496286 7.297477 8.827114 31 C 8.191656 11.723305 14.757299 8.524128 10.067340 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944291 6.934450 2.537802 5.198534 36 H 4.784360 3.888799 5.444044 3.110441 5.176052 37 H 3.821334 4.585815 7.064994 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866910 3.475088 6.139305 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186140 6.699479 44 H 8.006096 6.396806 7.120198 4.610774 3.131545 45 H 4.433169 8.677575 12.667187 7.033038 7.910464 46 H 4.909698 7.483608 10.182653 4.049325 6.146553 47 H 6.775566 10.845078 14.532608 8.508754 9.613698 48 H 7.118541 9.938461 12.445910 6.288276 8.242748 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717224 12.703892 0.000000 10 C 3.235757 2.974539 4.501496 10.398821 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587858 2.428952 3.609079 10.453251 1.547258 13 C 4.676122 3.424843 4.416671 11.841357 1.535096 14 C 3.026082 5.383556 7.029981 10.099539 2.553912 15 C 1.299024 4.887169 6.495370 8.873518 2.558837 16 C 5.525186 4.317745 4.702918 12.939629 2.577686 17 C 5.504700 3.703668 4.731847 12.236842 2.548754 18 C 1.377609 5.989349 7.754167 6.865815 4.444594 19 C 6.855667 5.240292 5.255604 14.236363 3.867901 20 C 6.839785 4.733219 5.278861 13.589972 3.844840 21 C 6.058003 2.198941 1.324467 12.295977 3.606674 22 C 2.315168 6.471083 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502388 14.509176 4.332998 24 C 2.454814 6.710193 8.605041 5.395752 5.557412 25 C 6.398043 1.323694 1.353544 11.752124 4.127460 26 C 3.746091 7.844292 9.621103 4.833156 6.830109 27 C 2.830747 6.577508 8.655391 4.833741 5.641633 28 C 4.880645 8.714343 10.557682 3.511186 7.934391 29 C 4.216399 7.588653 9.681900 3.511444 6.933066 30 C 5.073934 8.604429 10.590337 2.591976 7.984421 31 C 6.468495 9.740307 11.731513 1.163402 9.303301 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968544 2.734477 4.159905 9.480692 2.160943 34 H 4.072868 3.303540 3.919839 11.137294 2.194398 35 H 2.799426 5.293258 7.178469 9.319617 2.833946 36 H 4.064484 5.510465 6.986895 11.066670 2.768327 37 H 3.257148 6.387247 7.988575 10.134803 3.502390 38 H 3.792942 1.917716 4.052220 9.744463 1.934181 39 H 5.279599 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078226 5.814308 15.074063 4.730549 41 H 7.581751 5.306506 5.862132 14.000315 4.714281 42 H 6.411556 3.228129 2.153177 12.902056 4.016854 43 H 3.359286 7.332866 8.684291 7.746508 5.836395 44 H 7.099359 2.103222 2.150447 11.912001 4.961053 45 H 4.111186 8.215545 9.827914 5.633539 7.108136 46 H 2.449406 5.889037 8.048813 5.652403 4.881240 47 H 5.847214 9.637214 11.398267 3.494347 8.904618 48 H 4.844643 7.766122 9.922993 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574662 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583211 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689094 8.337992 6.625880 4.732209 27 C 5.223852 5.876584 7.086686 5.359269 4.123779 28 C 7.366348 7.826515 9.445900 7.697991 5.979922 29 C 6.586736 7.141807 8.356879 6.633979 5.509477 30 C 7.548959 8.030027 9.459893 7.706668 6.310241 31 C 8.923370 9.354406 10.760402 9.011876 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236818 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943554 6.408209 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835711 8.595093 6.947569 4.863984 46 H 4.570927 5.312966 6.256300 4.578619 3.716675 47 H 8.305853 8.711139 10.422627 8.681125 6.876337 48 H 7.049105 7.595920 8.616014 6.950697 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309094 6.827693 4.543820 4.997728 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276026 9.177969 25 C 4.912270 4.342231 7.250692 5.585238 5.076682 26 C 9.127138 9.158312 2.511244 10.494087 10.524986 27 C 8.141422 7.607227 2.482763 9.440176 8.975458 28 C 10.326675 10.156576 3.780619 11.685548 11.535633 29 C 9.462890 8.776583 3.762792 10.744843 10.134636 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749150 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098306 5.569253 4.994400 36 H 3.348164 3.009694 5.347768 4.130162 3.848998 37 H 4.528227 4.636795 4.296987 5.490219 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102587 4.405542 5.371464 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798577 4.892436 7.953253 6.368213 5.533497 45 H 9.240342 9.540994 2.745890 10.611616 10.883472 46 H 7.391780 6.661204 2.670874 8.643284 8.014865 47 H 11.250940 11.180292 4.655777 12.619529 12.558983 48 H 9.811055 8.868318 4.630101 11.037132 10.191568 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823410 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946827 0.000000 26 C 8.830265 3.025629 11.106186 1.403779 9.024822 27 C 8.032802 3.778118 9.783934 1.403216 7.807740 28 C 9.876316 4.409611 12.213753 2.425954 9.857749 29 C 9.167373 4.960032 11.019368 2.426836 8.751883 30 C 10.034440 5.219198 12.180148 2.803776 9.737819 31 C 11.263292 6.624126 13.451889 4.232350 10.817619 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824900 6.132039 4.663777 3.871284 34 H 2.646806 4.614912 5.108098 6.065295 4.137732 35 H 6.410597 4.871277 5.727704 4.901454 6.527717 36 H 6.153626 5.781506 4.316251 6.398549 6.582296 37 H 7.009709 4.634058 5.932965 5.355660 7.593195 38 H 3.677149 5.671176 5.124532 5.635066 3.138957 39 H 4.687799 7.285977 3.372928 7.434838 4.276842 40 H 5.058137 8.515190 2.162733 9.989960 6.336340 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945172 5.175755 8.213048 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480615 6.223377 8.508386 1.081491 45 H 8.948886 2.727890 11.342893 2.165832 9.369500 46 H 7.466633 4.044490 8.888274 2.147339 7.141099 47 H 10.706413 5.068264 13.198819 3.408811 10.746640 48 H 9.521996 5.902193 11.179439 3.409985 8.886685 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709021 5.019870 6.821933 6.254536 7.062797 34 H 7.066327 6.557715 8.293677 7.863562 8.651877 35 H 6.254984 4.669790 7.192693 5.859596 7.028240 36 H 7.706552 6.350952 8.763821 7.593408 8.719447 37 H 6.541195 5.516490 7.632878 6.771341 7.738059 38 H 6.935137 5.328720 7.797756 6.404018 7.570779 39 H 8.812857 7.053848 9.703382 8.130871 9.404693 40 H 11.149486 10.261816 12.389683 11.593929 12.599075 41 H 11.223927 9.516632 12.161607 10.598247 11.881836 42 H 9.152611 8.580146 10.278460 9.770428 10.565466 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583816 8.221507 10.304620 9.045159 10.061210 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382566 3.251913 0.000000 34 H 10.015040 2.606381 1.778881 0.000000 35 H 8.269189 3.059450 4.266258 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527047 1.776031 37 H 9.045706 2.473871 4.854808 4.877635 1.774132 38 H 8.740633 4.034336 2.600976 3.460924 3.492643 39 H 10.555167 4.319270 4.530194 4.581161 3.546192 40 H 13.957909 4.494146 6.149626 4.650796 6.438285 41 H 13.028262 5.806230 6.602099 6.116078 5.556462 42 H 11.840143 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667256 5.397767 5.926847 44 H 11.044453 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844874 5.868317 7.052351 6.736048 46 H 4.596569 5.573804 4.582337 6.085384 3.783637 47 H 2.676179 8.956406 7.685817 9.113619 8.221447 48 H 2.676178 8.048919 6.775332 8.409824 6.060323 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931374 6.132860 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815403 5.592368 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662991 4.661170 7.154566 45 H 8.031570 6.781782 7.433679 9.307562 11.178286 46 H 5.501290 4.870199 4.465271 6.052550 9.516682 47 H 9.757901 8.562238 8.810789 10.753833 13.285724 48 H 7.826672 7.162484 6.520202 8.117433 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807190 4.167815 9.291430 0.000000 45 H 11.654944 9.149068 2.249734 10.010237 0.000000 46 H 8.508116 8.074517 4.798809 7.531643 4.298448 47 H 13.207340 11.061491 4.700639 11.199066 2.451514 48 H 10.550384 10.211710 6.348172 9.065147 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118523758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3041 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1591 1009. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000462 -0.000003149 -0.000002093 2 9 0.000000320 -0.000002329 -0.000000735 3 9 -0.000000115 0.000001421 -0.000000197 4 8 -0.000000183 0.000001469 0.000000582 5 7 0.000000162 -0.000001141 0.000002859 6 7 0.000000124 -0.000000226 -0.000001356 7 7 -0.000000211 0.000000448 0.000003696 8 7 -0.000000000 -0.000001054 0.000005135 9 7 -0.000000314 0.000002434 -0.000000015 10 6 0.000000037 0.000000084 0.000000081 11 6 0.000000107 -0.000000378 -0.000001675 12 6 0.000000120 -0.000001379 0.000001316 13 6 0.000000012 0.000000440 0.000000004 14 6 -0.000000019 0.000001086 -0.000002859 15 6 0.000000206 -0.000001062 -0.000001653 16 6 0.000000047 -0.000000813 -0.000000323 17 6 -0.000000333 0.000001993 0.000000230 18 6 0.000000175 -0.000001206 -0.000001455 19 6 0.000000044 -0.000000482 -0.000000524 20 6 -0.000000313 0.000002332 0.000000313 21 6 -0.000000040 -0.000001748 0.000003860 22 6 0.000000421 -0.000002807 -0.000001896 23 6 -0.000000119 0.000001111 -0.000000192 24 6 0.000000084 -0.000000460 -0.000001127 25 6 -0.000000287 0.000000185 0.000005272 26 6 0.000000214 -0.000001346 -0.000001296 27 6 -0.000000144 0.000001224 -0.000000748 28 6 0.000000094 -0.000000631 -0.000000950 29 6 -0.000000242 0.000001975 -0.000000475 30 6 -0.000000123 0.000001045 -0.000000540 31 6 -0.000000115 0.000001846 -0.000000316 32 1 0.000000227 -0.000001356 -0.000002123 33 1 0.000000135 -0.000001497 0.000001430 34 1 0.000000250 -0.000002523 0.000000917 35 1 -0.000000150 0.000002080 -0.000002450 36 1 -0.000000092 0.000001575 -0.000002916 37 1 0.000000068 0.000000726 -0.000004101 38 1 -0.000000271 0.000001551 0.000001825 39 1 -0.000000369 0.000002947 0.000000654 40 1 0.000000212 -0.000001456 -0.000000814 41 1 -0.000000440 0.000003568 0.000000554 42 1 0.000000208 -0.000003078 0.000003526 43 1 0.000000523 -0.000003813 -0.000002025 44 1 -0.000000370 0.000001156 0.000006107 45 1 0.000000389 -0.000002632 -0.000001618 46 1 -0.000000211 0.000001923 -0.000000652 47 1 0.000000202 -0.000001321 -0.000001095 48 1 -0.000000385 0.000003269 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006107 RMS 0.000001646 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 0.000000024 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 74 DE= 4.91D-11 DEPred=-2.25D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00214 0.00280 0.00329 0.00462 Eigenvalues --- 0.00544 0.00989 0.01229 0.01391 0.01496 Eigenvalues --- 0.01799 0.01816 0.01924 0.02061 0.02063 Eigenvalues --- 0.02128 0.02132 0.02148 0.02164 0.02174 Eigenvalues --- 0.02187 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02506 0.02720 0.02960 0.03649 0.03839 Eigenvalues --- 0.04765 0.04905 0.05241 0.05592 0.05625 Eigenvalues --- 0.05674 0.05892 0.06094 0.06187 0.06673 Eigenvalues --- 0.07251 0.07958 0.08838 0.09345 0.12353 Eigenvalues --- 0.13949 0.14880 0.15366 0.15928 0.15999 Eigenvalues --- 0.16003 0.16005 0.16009 0.16023 0.16032 Eigenvalues --- 0.16057 0.16105 0.16261 0.16500 0.17430 Eigenvalues --- 0.18042 0.18496 0.19856 0.21246 0.22000 Eigenvalues --- 0.22483 0.22769 0.23228 0.23731 0.24051 Eigenvalues --- 0.24130 0.24442 0.24736 0.24959 0.25018 Eigenvalues --- 0.25253 0.25758 0.25883 0.26410 0.26654 Eigenvalues --- 0.28064 0.28648 0.29342 0.30908 0.31659 Eigenvalues --- 0.32506 0.32897 0.33914 0.34441 0.34466 Eigenvalues --- 0.34529 0.34536 0.34790 0.34976 0.35290 Eigenvalues --- 0.35400 0.35419 0.35475 0.35504 0.35544 Eigenvalues --- 0.35563 0.35622 0.35874 0.36065 0.36200 Eigenvalues --- 0.38569 0.41060 0.41885 0.41964 0.42439 Eigenvalues --- 0.42815 0.43555 0.44173 0.45557 0.45909 Eigenvalues --- 0.46598 0.46994 0.47275 0.47520 0.47668 Eigenvalues --- 0.47736 0.48682 0.49847 0.51909 0.52239 Eigenvalues --- 0.53091 0.54367 0.55401 0.57017 0.61486 Eigenvalues --- 0.62929 0.65180 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.65934492D-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: 0.72275 0.27725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.669841D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562760 2 9 0 -3.569174 -1.142495 1.732033 3 9 0 -7.010384 -1.112130 -1.438021 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130541 2.040724 0.730530 6 7 0 1.550231 -1.017786 0.229947 7 7 0 -1.823188 2.743055 -0.382419 8 7 0 -3.484558 3.761615 0.750809 9 7 0 8.660737 0.930163 -1.670598 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562354 0.256230 12 6 0 -1.438020 0.801601 1.025491 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940629 15 6 0 0.478387 -1.383437 0.866276 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519363 -0.242666 -1.770085 18 6 0 2.652129 -0.968652 1.055304 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851020 -0.456763 -2.113534 21 6 0 -3.121955 2.659744 1.390038 22 6 0 2.404190 -1.316186 2.361077 23 6 0 -5.722445 -0.899764 -1.130600 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665479 3.762670 -0.326776 26 6 0 5.113892 -0.523127 1.273419 27 6 0 4.033606 -0.211584 -0.863675 28 6 0 6.325804 -0.139731 0.723528 29 6 0 5.240573 0.173444 -1.425458 30 6 0 6.396669 0.211818 -0.633142 31 6 0 7.644502 0.607721 -1.204980 32 1 0 -1.527096 -2.012023 1.021024 33 1 0 -0.380009 1.026582 1.182292 34 1 0 -1.859183 0.401384 1.947529 35 1 0 -0.152176 -2.100718 -1.710635 36 1 0 -1.796865 -2.678097 -1.370163 37 1 0 -0.403994 -3.479865 -0.623397 38 1 0 -1.072142 1.245318 -1.315343 39 1 0 -2.815610 0.095401 -2.522220 40 1 0 -5.989095 -1.482386 0.935039 41 1 0 -5.210907 -0.286383 -3.121921 42 1 0 -3.535359 2.283128 2.315312 43 1 0 3.087302 -1.361176 3.197150 44 1 0 -2.679764 4.528943 -1.089825 45 1 0 5.081136 -0.792784 2.323732 46 1 0 3.135045 -0.242806 -1.469276 47 1 0 7.219541 -0.111139 1.337574 48 1 0 5.294140 0.445238 -2.474360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611103 4.273458 6.297556 0.000000 5 N 5.076037 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811772 7 N 5.930800 4.755720 6.548568 2.772506 1.351440 8 N 7.156603 5.002024 6.401236 4.786120 2.189804 9 N 9.352697 12.862524 15.805350 9.564614 11.110826 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672705 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081974 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959391 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872930 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618788 25 C 7.072933 5.395924 6.623952 4.017274 2.090252 26 C 4.702434 8.717200 12.437721 6.551456 7.703887 27 C 4.977162 8.087432 11.095521 4.948496 6.753599 28 C 6.077531 9.996659 13.545175 7.479569 8.732938 29 C 6.294672 9.450560 12.318230 6.117495 7.903691 30 C 6.767082 10.331807 13.496285 7.297475 8.827106 31 C 8.191656 11.723302 14.757299 8.524126 10.067331 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596912 2.072905 34 H 3.416398 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944292 6.934453 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821332 4.585816 7.064995 3.851770 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866912 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186141 6.699480 44 H 8.006099 6.396807 7.120198 4.610774 3.131544 45 H 4.433169 8.677572 12.667187 7.033038 7.910458 46 H 4.909698 7.483607 10.182653 4.049324 6.146548 47 H 6.775566 10.845075 14.532607 8.508752 9.613690 48 H 7.118541 9.938459 12.445911 6.288274 8.242741 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613532 10.717214 12.703879 0.000000 10 C 3.235756 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424842 4.416672 11.841355 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702919 12.939627 2.577687 17 C 5.504700 3.703668 4.731848 12.236841 2.548754 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855666 5.240291 5.255605 14.236361 3.867901 20 C 6.839785 4.733219 5.278862 13.589972 3.844841 21 C 6.058000 2.198941 1.324467 12.295966 3.606674 22 C 2.315168 6.471084 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509175 4.332998 24 C 2.454814 6.710189 8.605035 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752112 4.127460 26 C 3.746091 7.844286 9.621096 4.833156 6.830108 27 C 2.830746 6.577503 8.655384 4.833741 5.641632 28 C 4.880645 8.714335 10.557672 3.511186 7.934389 29 C 4.216398 7.588646 9.681891 3.511445 6.933063 30 C 5.073934 8.604421 10.590327 2.591977 7.984418 31 C 6.468495 9.740298 11.731502 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968540 2.734477 4.159905 9.480684 2.160942 34 H 4.072865 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293258 7.178470 9.319619 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257150 6.387246 7.988576 10.134808 3.502389 38 H 3.792941 1.917716 4.052220 9.744458 1.934181 39 H 5.279600 3.545944 4.959973 11.538138 2.710545 40 H 7.586465 6.078226 5.814309 15.074061 4.730549 41 H 7.581752 5.306506 5.862134 14.000316 4.714281 42 H 6.411553 3.228129 2.153177 12.902045 4.016855 43 H 3.359286 7.332867 8.684292 7.746508 5.836395 44 H 7.099356 2.103221 2.150447 11.911989 4.961052 45 H 4.111186 8.215540 9.827907 5.633539 7.108135 46 H 2.449406 5.889033 8.048809 5.652403 4.881239 47 H 5.847214 9.637206 11.398256 3.494347 8.904616 48 H 4.844643 7.766115 9.922984 3.495020 7.271895 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689089 8.337991 6.625882 4.732209 27 C 5.223851 5.876579 7.086685 5.359270 4.123779 28 C 7.366348 7.826509 9.445899 7.697994 5.979922 29 C 6.586736 7.141801 8.356878 6.633981 5.509477 30 C 7.548959 8.030022 9.459891 7.706670 6.310241 31 C 8.923370 9.354399 10.760400 9.011878 7.720622 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835706 8.595092 6.947571 4.863985 46 H 4.570927 5.312963 6.256299 4.578620 3.716675 47 H 8.305853 8.711133 10.422625 8.681127 6.876337 48 H 7.049105 7.595915 8.616012 6.950699 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997730 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342232 7.250690 5.585238 5.076682 26 C 9.127136 9.158312 2.511244 10.494086 10.524986 27 C 8.141421 7.607227 2.482763 9.440175 8.975458 28 C 10.326673 10.156575 3.780619 11.685546 11.535633 29 C 9.462888 8.776582 3.762792 10.744842 10.134636 30 C 10.483243 9.991340 4.273867 11.805492 11.364376 31 C 11.829920 11.210459 5.702423 13.137643 12.573649 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893266 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102584 4.405543 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953251 6.368213 5.533497 45 H 9.240340 9.540993 2.745891 10.611614 10.883472 46 H 7.391779 6.661204 2.670873 8.643284 8.014866 47 H 11.250938 11.180291 4.655777 12.619527 12.558982 48 H 9.811054 8.868318 4.630101 11.037131 10.191568 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823404 2.538618 9.812040 0.000000 25 C 2.090996 7.662955 5.632891 7.946822 0.000000 26 C 8.830257 3.025629 11.106185 1.403779 9.024816 27 C 8.032796 3.778118 9.783934 1.403216 7.807734 28 C 9.876307 4.409612 12.213752 2.425954 9.857740 29 C 9.167365 4.960032 11.019368 2.426836 8.751874 30 C 10.034431 5.219198 12.180147 2.803776 9.737810 31 C 11.263281 6.624126 13.451888 4.232350 10.817609 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198225 3.824900 6.132039 4.663772 3.871284 34 H 2.646806 4.614912 5.108097 6.065291 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124532 5.635065 3.138957 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058138 8.515189 2.162733 9.989959 6.336340 41 H 5.779374 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945171 5.175757 8.213042 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480616 6.223377 8.508381 1.081491 45 H 8.948879 2.727890 11.342892 2.165832 9.369493 46 H 7.466628 4.044490 8.888274 2.147339 7.141095 47 H 10.706404 5.068264 13.198818 3.408811 10.746631 48 H 9.521989 5.902193 11.179439 3.409985 8.886676 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709015 5.019864 6.821926 6.254530 7.062790 34 H 7.066323 6.557710 8.293672 7.863557 8.651871 35 H 6.254986 4.669791 7.192694 5.859598 7.028242 36 H 7.706554 6.350953 8.763823 7.593410 8.719449 37 H 6.541199 5.516493 7.632882 6.771345 7.738064 38 H 6.935135 5.328718 7.797753 6.404015 7.570776 39 H 8.812857 7.053848 9.703382 8.130871 9.404692 40 H 11.149484 10.261815 12.389681 11.593928 12.599074 41 H 11.223927 9.516633 12.161607 10.598248 11.881836 42 H 9.152604 8.580139 10.278451 9.770420 10.565457 43 H 2.917213 4.325200 4.254249 5.325424 5.300694 44 H 9.583810 8.221501 10.304611 9.045151 10.061201 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382558 3.251913 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045711 2.473871 4.854807 4.877635 1.774132 38 H 8.740628 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319269 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438287 41 H 13.028262 5.806229 6.602099 6.116078 5.556464 42 H 11.840132 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397766 5.926846 44 H 11.044442 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844875 5.868312 7.052346 6.736050 46 H 4.596569 5.573803 4.582332 6.085380 3.783638 47 H 2.676179 8.956406 7.685810 9.113613 8.221449 48 H 2.676178 8.048919 6.775325 8.409819 6.060324 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592368 6.667637 8.347286 9.354829 44 H 7.266328 8.338926 3.662990 4.661170 7.154566 45 H 8.031572 6.781786 7.433677 9.307562 11.178284 46 H 5.501290 4.870201 4.465270 6.052551 9.516681 47 H 9.757903 8.562243 8.810786 10.753833 13.285722 48 H 7.826673 7.162488 6.520199 8.117433 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807191 4.167815 9.291432 0.000000 45 H 11.654944 9.149060 2.249734 10.010231 0.000000 46 H 8.508117 8.074512 4.798809 7.531639 4.298448 47 H 13.207340 11.061481 4.700639 11.199056 2.451514 48 H 10.550384 10.211702 6.348172 9.065138 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119374748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2268 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000467 -0.000003137 -0.000002075 2 9 0.000000321 -0.000002328 -0.000000739 3 9 -0.000000112 0.000001418 -0.000000198 4 8 -0.000000205 0.000001462 0.000000601 5 7 0.000000154 -0.000001114 0.000002849 6 7 0.000000114 -0.000000236 -0.000001366 7 7 -0.000000205 0.000000471 0.000003682 8 7 0.000000003 -0.000001103 0.000005136 9 7 -0.000000294 0.000002434 -0.000000024 10 6 0.000000052 0.000000086 0.000000062 11 6 0.000000117 -0.000000397 -0.000001684 12 6 0.000000123 -0.000001399 0.000001317 13 6 0.000000029 0.000000443 0.000000027 14 6 -0.000000023 0.000001093 -0.000002853 15 6 0.000000195 -0.000001055 -0.000001665 16 6 0.000000050 -0.000000814 -0.000000327 17 6 -0.000000346 0.000001996 0.000000214 18 6 0.000000179 -0.000001202 -0.000001455 19 6 0.000000031 -0.000000483 -0.000000547 20 6 -0.000000305 0.000002332 0.000000323 21 6 -0.000000090 -0.000001731 0.000003915 22 6 0.000000415 -0.000002806 -0.000001891 23 6 -0.000000121 0.000001106 -0.000000177 24 6 0.000000088 -0.000000451 -0.000001132 25 6 -0.000000261 0.000000171 0.000005271 26 6 0.000000220 -0.000001345 -0.000001298 27 6 -0.000000132 0.000001224 -0.000000736 28 6 0.000000107 -0.000000616 -0.000001006 29 6 -0.000000204 0.000001982 -0.000000463 30 6 -0.000000098 0.000001046 -0.000000544 31 6 -0.000000207 0.000001821 -0.000000278 32 1 0.000000227 -0.000001356 -0.000002122 33 1 0.000000137 -0.000001490 0.000001434 34 1 0.000000245 -0.000002521 0.000000916 35 1 -0.000000152 0.000002078 -0.000002449 36 1 -0.000000091 0.000001575 -0.000002915 37 1 0.000000070 0.000000725 -0.000004102 38 1 -0.000000266 0.000001562 0.000001815 39 1 -0.000000366 0.000002949 0.000000660 40 1 0.000000218 -0.000001458 -0.000000814 41 1 -0.000000437 0.000003569 0.000000555 42 1 0.000000221 -0.000003079 0.000003500 43 1 0.000000530 -0.000003810 -0.000002023 44 1 -0.000000368 0.000001165 0.000006099 45 1 0.000000375 -0.000002644 -0.000001616 46 1 -0.000000212 0.000001931 -0.000000654 47 1 0.000000197 -0.000001331 -0.000001097 48 1 -0.000000390 0.000003266 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001646 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 0.000000023 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 75 Trust test= 0.00D+00 RLast= 9.98D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00210 0.00305 0.00332 0.00469 Eigenvalues --- 0.00546 0.00986 0.01224 0.01389 0.01497 Eigenvalues --- 0.01800 0.01824 0.01923 0.02062 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02165 0.02174 Eigenvalues --- 0.02187 0.02189 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02719 0.02958 0.03669 0.03834 Eigenvalues --- 0.04763 0.04905 0.05243 0.05592 0.05626 Eigenvalues --- 0.05673 0.05885 0.06096 0.06201 0.06679 Eigenvalues --- 0.07255 0.07958 0.08850 0.09349 0.12356 Eigenvalues --- 0.14030 0.14881 0.15406 0.15931 0.15999 Eigenvalues --- 0.16003 0.16005 0.16010 0.16023 0.16032 Eigenvalues --- 0.16055 0.16105 0.16271 0.16500 0.17428 Eigenvalues --- 0.18065 0.18481 0.19837 0.21283 0.22026 Eigenvalues --- 0.22491 0.22776 0.23200 0.23708 0.24046 Eigenvalues --- 0.24126 0.24446 0.24739 0.24960 0.25019 Eigenvalues --- 0.25258 0.25757 0.25885 0.26433 0.26620 Eigenvalues --- 0.28074 0.28650 0.29336 0.31006 0.31655 Eigenvalues --- 0.32476 0.32924 0.33901 0.34440 0.34460 Eigenvalues --- 0.34526 0.34537 0.34790 0.34965 0.35298 Eigenvalues --- 0.35400 0.35421 0.35472 0.35500 0.35544 Eigenvalues --- 0.35563 0.35626 0.35878 0.36076 0.36181 Eigenvalues --- 0.38579 0.41051 0.41906 0.41982 0.42421 Eigenvalues --- 0.42830 0.43548 0.44229 0.45530 0.45891 Eigenvalues --- 0.46600 0.46972 0.47273 0.47516 0.47677 Eigenvalues --- 0.47739 0.48677 0.49875 0.51942 0.52257 Eigenvalues --- 0.53104 0.54380 0.55378 0.57042 0.61484 Eigenvalues --- 0.62967 0.65143 1.25842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.83902271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.60046229D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00000 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0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06215 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92781 D64 -1.24510 -0.00000 0.00000 -0.00001 -0.00001 -1.24511 D65 -2.17214 -0.00000 0.00000 -0.00001 -0.00001 -2.17215 D66 0.93812 -0.00000 0.00000 -0.00001 -0.00001 0.93811 D67 -0.10990 -0.00000 0.00000 -0.00001 -0.00001 -0.10991 D68 3.00036 -0.00000 0.00000 -0.00001 -0.00001 3.00035 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11762 0.00000 0.00000 -0.00001 -0.00001 -3.11764 D90 0.02432 0.00000 0.00000 -0.00001 -0.00001 0.02431 D91 0.02310 -0.00000 0.00000 -0.00002 -0.00002 0.02309 D92 -3.11814 -0.00000 0.00000 -0.00002 -0.00002 -3.11815 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.026008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714661 2.562763 2 9 0 -3.569176 -1.142506 1.732027 3 9 0 -7.010378 -1.112138 -1.438037 4 8 0 -0.873534 0.290055 -1.258579 5 7 0 -2.130554 2.040724 0.730542 6 7 0 1.550234 -1.017782 0.229946 7 7 0 -1.823198 2.743062 -0.382402 8 7 0 -3.484579 3.761608 0.750823 9 7 0 8.660749 0.930127 -1.670610 10 6 0 -1.561270 -0.209896 -0.138841 11 6 0 -0.886742 -1.562348 0.256231 12 6 0 -1.438028 0.801602 1.025500 13 6 0 -3.038198 -0.457645 -0.476214 14 6 0 -0.805337 -2.513841 -0.940632 15 6 0 0.478389 -1.383428 0.866276 16 6 0 -3.968977 -0.907369 0.461946 17 6 0 -3.519360 -0.242658 -1.770086 18 6 0 2.652131 -0.968643 1.055303 19 6 0 -5.304182 -1.134729 0.170915 20 6 0 -4.851015 -0.456758 -2.113540 21 6 0 -3.121974 2.659736 1.390049 22 6 0 2.404191 -1.316168 2.361078 23 6 0 -5.722440 -0.899768 -1.130611 24 6 0 3.948815 -0.565555 0.491507 25 6 0 -2.665495 3.762673 -0.326757 26 6 0 5.113892 -0.523107 1.273421 27 6 0 4.033616 -0.211610 -0.863685 28 6 0 6.325806 -0.139720 0.723527 29 6 0 5.240584 0.173409 -1.425470 30 6 0 6.396676 0.211800 -0.633150 31 6 0 7.644512 0.607694 -1.204990 32 1 0 -1.527092 -2.012020 1.021024 33 1 0 -0.380019 1.026587 1.182306 34 1 0 -1.859193 0.401379 1.947536 35 1 0 -0.152174 -2.100703 -1.710637 36 1 0 -1.796860 -2.678088 -1.370165 37 1 0 -0.403986 -3.479854 -0.623403 38 1 0 -1.072144 1.245332 -1.315330 39 1 0 -2.815606 0.095416 -2.522217 40 1 0 -5.989094 -1.482403 0.935024 41 1 0 -5.210900 -0.286374 -3.121927 42 1 0 -3.535381 2.283113 2.315319 43 1 0 3.087303 -1.361155 3.197152 44 1 0 -2.679779 4.528949 -1.089802 45 1 0 5.081131 -0.792742 2.323739 46 1 0 3.135058 -0.242847 -1.469290 47 1 0 7.219540 -0.111114 1.337577 48 1 0 5.294156 0.445180 -2.474377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076026 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130622 4.811783 7 N 5.930787 4.755722 6.548570 2.772507 1.351440 8 N 7.156593 5.002025 6.401232 4.786119 2.189804 9 N 9.352697 12.862536 15.805352 9.564623 11.110858 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672695 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919233 14 C 3.916136 4.081969 6.380808 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260419 9.980051 4.400986 5.660020 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959382 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140559 5.872928 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141176 5.200953 6.618803 25 C 7.072920 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717204 12.437720 6.551452 7.703891 27 C 4.977163 8.087443 11.095523 4.948508 6.753633 28 C 6.077531 9.996666 13.545175 7.479568 8.732949 29 C 6.294672 9.450572 12.318233 6.117507 7.903729 30 C 6.767082 10.331816 13.496287 7.297482 8.827132 31 C 8.191656 11.723313 14.757301 8.524134 10.067361 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271144 3.895881 7.443252 2.596913 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934446 2.537803 5.198534 36 H 4.784363 3.888794 5.444040 3.110443 5.176051 37 H 3.821341 4.585812 7.064992 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938211 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866905 3.475088 6.139300 4.881645 2.131622 43 H 2.446120 6.819319 11.113512 6.186134 6.699475 44 H 8.006086 6.396808 7.120198 4.610773 3.131544 45 H 4.433168 8.677573 12.667184 7.033028 7.910449 46 H 4.909699 7.483620 10.182657 4.049344 6.146594 47 H 6.775565 10.845080 14.532606 8.508748 9.613695 48 H 7.118542 9.938473 12.445915 6.288293 8.242790 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717246 12.703922 0.000000 10 C 3.235760 2.974540 4.501496 10.398828 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453269 1.547258 13 C 4.676123 3.424843 4.416670 11.841363 1.535096 14 C 3.026079 5.383557 7.029980 10.099533 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939635 2.577687 17 C 5.504701 3.703668 4.731843 12.236845 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855668 5.240293 5.255603 14.236367 3.867901 20 C 6.839785 4.733219 5.278857 13.589974 3.844841 21 C 6.058012 2.198941 1.324467 12.296005 3.606673 22 C 2.315168 6.471078 7.940677 7.774630 4.816463 23 C 7.399786 5.388332 5.502385 14.509178 4.332998 24 C 2.454814 6.710201 8.605053 5.395752 5.557415 25 C 6.398050 1.323694 1.353544 11.752151 4.127460 26 C 3.746091 7.844287 9.621102 4.833156 6.830107 27 C 2.830747 6.577537 8.655424 4.833741 5.641644 28 C 4.880646 8.714343 10.557688 3.511186 7.934391 29 C 4.216399 7.588685 9.681937 3.511445 6.933077 30 C 5.073934 8.604447 10.590360 2.591977 7.984427 31 C 6.468495 9.740328 11.731541 1.163402 9.303308 32 H 3.329302 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480713 2.160943 34 H 4.072877 3.303541 3.919839 11.137312 2.194398 35 H 2.799423 5.293260 7.178469 9.319611 2.833946 36 H 4.064481 5.510467 6.986893 11.066665 2.768327 37 H 3.257142 6.387247 7.988575 10.134792 3.502390 38 H 3.792945 1.917716 4.052219 9.744475 1.934181 39 H 5.279599 3.545944 4.959968 11.538141 2.710545 40 H 7.586467 6.078228 5.814308 15.074068 4.730549 41 H 7.581750 5.306506 5.862128 14.000316 4.714281 42 H 6.411566 3.228129 2.153178 12.902085 4.016853 43 H 3.359285 7.332859 8.684288 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912029 4.961052 45 H 4.111186 8.215526 9.827897 5.633539 7.108129 46 H 2.449406 5.889082 8.048861 5.652403 4.881257 47 H 5.847215 9.637207 11.398264 3.494347 8.904616 48 H 4.844644 7.766167 9.923044 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532363 24 C 4.942829 5.583220 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689094 8.337991 6.625882 4.732209 27 C 5.223852 5.876607 7.086694 5.359258 4.123780 28 C 7.366348 7.826519 9.445900 7.697991 5.979922 29 C 6.586736 7.141831 8.356887 6.633969 5.509477 30 C 7.548959 8.030042 9.459897 7.706663 6.310242 31 C 8.923370 9.354422 10.760407 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653876 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835700 8.595088 6.947575 4.863984 46 H 4.570927 5.313000 6.256311 4.578603 3.716676 47 H 8.305853 8.711138 10.422625 8.681127 6.876337 48 H 7.049106 7.595952 8.616025 6.950683 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827700 4.543819 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809783 1.470284 9.276028 9.177969 25 C 4.912271 4.342230 7.250696 5.585239 5.076680 26 C 9.127138 9.158309 2.511244 10.494087 10.524983 27 C 8.141429 7.607232 2.482764 9.440181 8.975461 28 C 10.326677 10.156574 3.780619 11.685549 11.535631 29 C 9.462898 8.776588 3.762792 10.744849 10.134640 30 C 10.483250 9.991343 4.273867 11.805497 11.364378 31 C 11.829928 11.210462 5.702423 13.137649 12.573651 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492557 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098305 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715127 4.803156 7.102596 4.405538 5.371459 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798578 4.892435 7.953255 6.368214 5.533496 45 H 9.240339 9.540988 2.745890 10.611614 10.883467 46 H 7.391791 6.661213 2.670874 8.643292 8.014872 47 H 11.250940 11.180288 4.655777 12.619528 12.558979 48 H 9.811066 8.868327 4.630101 11.037140 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823423 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632890 7.946837 0.000000 26 C 8.830265 3.025628 11.106185 1.403779 9.024818 27 C 8.032834 3.778118 9.783938 1.403216 7.807772 28 C 9.876323 4.409611 12.213752 2.425955 9.857751 29 C 9.167407 4.960032 11.019372 2.426836 8.751918 30 C 10.034462 5.219198 12.180150 2.803776 9.737840 31 C 11.263317 6.624126 13.451891 4.232350 10.817644 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663789 3.871284 34 H 2.646807 4.614914 5.108097 6.065306 4.137732 35 H 6.410597 4.871279 5.727700 4.901451 6.527717 36 H 6.153623 5.781507 4.316247 6.398546 6.582297 37 H 7.009709 4.634061 5.932964 5.355655 7.593195 38 H 3.677148 5.671170 5.124532 5.635069 3.138957 39 H 4.687795 7.285974 3.372928 7.434837 4.276839 40 H 5.058136 8.515192 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850646 5.539571 42 H 1.081145 6.945174 5.175750 8.213062 3.150613 43 H 7.615006 1.080595 9.826189 2.948847 8.471495 44 H 3.136743 8.480609 6.223377 8.508395 1.081491 45 H 8.948872 2.727889 11.342890 2.165832 9.369480 46 H 7.466676 4.044491 8.888280 2.147339 7.141147 47 H 10.706412 5.068263 13.198817 3.408811 10.746634 48 H 9.522042 5.902193 11.179445 3.409985 8.886736 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709020 5.019899 6.821938 6.254565 7.062815 34 H 7.066330 6.557737 8.293684 7.863585 8.651893 35 H 6.254987 4.669779 7.192693 5.859586 7.028235 36 H 7.706554 6.350943 8.763821 7.593399 8.719443 37 H 6.541198 5.516472 7.632877 6.771323 7.738050 38 H 6.935132 5.328738 7.797754 6.404037 7.570788 39 H 8.812853 7.053852 9.703379 8.130876 9.404694 40 H 11.149487 10.261822 12.389685 11.593935 12.599080 41 H 11.223923 9.516634 12.161604 10.598249 11.881835 42 H 9.152614 8.580177 10.278469 9.770462 10.565490 43 H 2.917212 4.325200 4.254247 5.325423 5.300693 44 H 9.583810 8.221539 10.304620 9.045196 10.061230 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382585 3.251911 0.000000 34 H 10.015057 2.606379 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045696 2.473871 4.854809 4.877635 1.774132 38 H 8.740643 4.034336 2.600975 3.460924 3.492644 39 H 10.555168 4.319272 4.530194 4.581160 3.546191 40 H 13.957914 4.494147 6.149627 4.650796 6.438281 41 H 13.028262 5.806233 6.602098 6.116077 5.556459 42 H 11.840169 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397767 5.926848 44 H 11.044478 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844875 5.868303 7.052344 6.736055 46 H 4.596569 5.573803 4.582378 6.085414 3.783619 47 H 2.676179 8.956406 7.685815 9.113620 8.221449 48 H 2.676178 8.048918 6.775369 8.409853 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667628 8.347282 9.354834 44 H 7.266329 8.338926 3.662990 4.661167 7.154568 45 H 8.031576 6.781794 7.433664 9.307554 11.178285 46 H 5.501276 4.870172 4.465303 6.052559 9.516689 47 H 9.757904 8.562242 8.810782 10.753828 13.285725 48 H 7.826659 7.162459 6.520231 8.117442 11.943673 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610405 0.000000 44 H 5.807189 4.167815 9.291423 0.000000 45 H 11.654938 9.149057 2.249732 10.010214 0.000000 46 H 8.508120 8.074558 4.798809 7.531692 4.298448 47 H 13.207336 11.061493 4.700638 11.199057 2.451514 48 H 10.550388 10.211754 6.348172 9.065200 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115746389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3348. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000449 -0.000003149 -0.000002138 2 9 0.000000288 -0.000002312 -0.000000798 3 9 -0.000000224 0.000001407 -0.000000226 4 8 -0.000000216 0.000001486 0.000000605 5 7 -0.000000038 -0.000000966 0.000002988 6 7 0.000000053 -0.000000237 -0.000001347 7 7 -0.000000229 0.000000271 0.000003846 8 7 -0.000000102 -0.000001085 0.000005303 9 7 -0.000000340 0.000002429 -0.000000004 10 6 -0.000000056 0.000000034 0.000000135 11 6 0.000000093 -0.000000344 -0.000001673 12 6 0.000000096 -0.000001318 0.000001327 13 6 -0.000000121 0.000000401 -0.000000041 14 6 -0.000000020 0.000001097 -0.000002856 15 6 0.000000186 -0.000001082 -0.000001652 16 6 0.000000176 -0.000000757 -0.000000452 17 6 -0.000000170 0.000001972 0.000000455 18 6 0.000000226 -0.000001186 -0.000001484 19 6 0.000000108 -0.000000483 -0.000000457 20 6 -0.000000289 0.000002355 0.000000238 21 6 0.000000200 -0.000002008 0.000003824 22 6 0.000000417 -0.000002828 -0.000001853 23 6 -0.000000114 0.000001098 -0.000000115 24 6 0.000000104 -0.000000444 -0.000001169 25 6 -0.000000198 0.000000294 0.000005059 26 6 0.000000178 -0.000001360 -0.000001297 27 6 -0.000000119 0.000001227 -0.000000737 28 6 0.000000097 -0.000000647 -0.000000901 29 6 -0.000000319 0.000001972 -0.000000484 30 6 -0.000000172 0.000001047 -0.000000548 31 6 -0.000000015 0.000001871 -0.000000357 32 1 0.000000266 -0.000001351 -0.000002143 33 1 0.000000106 -0.000001493 0.000001438 34 1 0.000000289 -0.000002488 0.000000849 35 1 -0.000000159 0.000002065 -0.000002445 36 1 -0.000000067 0.000001576 -0.000002907 37 1 0.000000072 0.000000718 -0.000004109 38 1 -0.000000239 0.000001536 0.000001785 39 1 -0.000000387 0.000002934 0.000000644 40 1 0.000000198 -0.000001454 -0.000000816 41 1 -0.000000461 0.000003570 0.000000515 42 1 0.000000250 -0.000003011 0.000003421 43 1 0.000000537 -0.000003818 -0.000002006 44 1 -0.000000386 0.000001216 0.000006061 45 1 0.000000405 -0.000002652 -0.000001616 46 1 -0.000000198 0.000001942 -0.000000640 47 1 0.000000226 -0.000001335 -0.000001088 48 1 -0.000000382 0.000003289 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000030 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 76 DE= -2.82D-11 DEPred=-1.03D-12 R= 2.75D+01 Trust test= 2.75D+01 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00225 0.00305 0.00346 0.00468 Eigenvalues --- 0.00536 0.00988 0.01228 0.01389 0.01496 Eigenvalues --- 0.01800 0.01813 0.01923 0.02061 0.02064 Eigenvalues --- 0.02128 0.02131 0.02148 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02204 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02730 0.02962 0.03699 0.03833 Eigenvalues --- 0.04766 0.04892 0.05234 0.05593 0.05626 Eigenvalues --- 0.05673 0.05876 0.06102 0.06211 0.06683 Eigenvalues --- 0.07272 0.07935 0.08867 0.09345 0.12333 Eigenvalues --- 0.14046 0.14896 0.15461 0.15928 0.15999 Eigenvalues --- 0.16003 0.16005 0.16010 0.16022 0.16033 Eigenvalues --- 0.16071 0.16106 0.16270 0.16504 0.17431 Eigenvalues --- 0.18037 0.18459 0.19788 0.21372 0.22080 Eigenvalues --- 0.22513 0.22789 0.23176 0.23679 0.24064 Eigenvalues --- 0.24126 0.24444 0.24738 0.24959 0.25018 Eigenvalues --- 0.25269 0.25755 0.25887 0.26465 0.26645 Eigenvalues --- 0.28077 0.28648 0.29325 0.30947 0.31785 Eigenvalues --- 0.32435 0.32910 0.34099 0.34440 0.34477 Eigenvalues --- 0.34531 0.34542 0.34789 0.34980 0.35313 Eigenvalues --- 0.35400 0.35421 0.35477 0.35499 0.35554 Eigenvalues --- 0.35562 0.35629 0.35879 0.36086 0.36164 Eigenvalues --- 0.38706 0.41075 0.41916 0.42012 0.42429 Eigenvalues --- 0.42854 0.43550 0.44234 0.45788 0.45870 Eigenvalues --- 0.46595 0.46978 0.47281 0.47538 0.47675 Eigenvalues --- 0.47782 0.48685 0.49898 0.51931 0.52247 Eigenvalues --- 0.53128 0.54507 0.55340 0.57045 0.61443 Eigenvalues --- 0.63033 0.65113 1.25762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.67072794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07499 0.92501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.050017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714669 2.562763 2 9 0 -3.569176 -1.142500 1.732031 3 9 0 -7.010380 -1.112136 -1.438031 4 8 0 -0.873533 0.290048 -1.258583 5 7 0 -2.130548 2.040724 0.730535 6 7 0 1.550233 -1.017784 0.229948 7 7 0 -1.823193 2.743059 -0.382412 8 7 0 -3.484570 3.761612 0.750813 9 7 0 8.660743 0.930145 -1.670606 10 6 0 -1.561269 -0.209898 -0.138843 11 6 0 -0.886743 -1.562351 0.256232 12 6 0 -1.438025 0.801603 1.025496 13 6 0 -3.038198 -0.457646 -0.476213 14 6 0 -0.805339 -2.513846 -0.940627 15 6 0 0.478388 -1.383431 0.866278 16 6 0 -3.968977 -0.907366 0.461949 17 6 0 -3.519361 -0.242663 -1.770085 18 6 0 2.652130 -0.968647 1.055304 19 6 0 -5.304183 -1.134725 0.170920 20 6 0 -4.851016 -0.456762 -2.113538 21 6 0 -3.121966 2.659741 1.390041 22 6 0 2.404191 -1.316176 2.361079 23 6 0 -5.722442 -0.899767 -1.130606 24 6 0 3.948813 -0.565556 0.491509 25 6 0 -2.665487 3.762671 -0.326769 26 6 0 5.113894 -0.523126 1.273417 27 6 0 4.033609 -0.211588 -0.863678 28 6 0 6.325807 -0.139734 0.723525 29 6 0 5.240576 0.173435 -1.425462 30 6 0 6.396672 0.211809 -0.633147 31 6 0 7.644506 0.607708 -1.204986 32 1 0 -1.527094 -2.012021 1.021026 33 1 0 -0.380015 1.026586 1.182300 34 1 0 -1.859189 0.401383 1.947533 35 1 0 -0.152175 -2.100712 -1.710634 36 1 0 -1.796862 -2.678094 -1.370161 37 1 0 -0.403990 -3.479860 -0.623396 38 1 0 -1.072142 1.245325 -1.315336 39 1 0 -2.815607 0.095407 -2.522218 40 1 0 -5.989095 -1.482395 0.935031 41 1 0 -5.210902 -0.286381 -3.121925 42 1 0 -3.535373 2.283122 2.315313 43 1 0 3.087303 -1.361162 3.197152 44 1 0 -2.679771 4.528945 -1.089817 45 1 0 5.081138 -0.792780 2.323731 46 1 0 3.135048 -0.242811 -1.469278 47 1 0 7.219544 -0.111143 1.337571 48 1 0 5.294144 0.445225 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611098 4.273459 6.297556 0.000000 5 N 5.076032 3.633945 6.201287 2.932838 0.000000 6 N 2.562360 5.336680 8.722106 3.130621 4.811778 7 N 5.930793 4.755721 6.548570 2.772506 1.351440 8 N 7.156599 5.002025 6.401233 4.786119 2.189804 9 N 9.352697 12.862530 15.805350 9.564617 11.110842 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969938 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023782 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260418 9.980050 4.400987 5.660018 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959387 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140562 5.872930 23 C 7.497777 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641460 11.141175 5.200952 6.618796 25 C 7.072927 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717204 12.437721 6.551455 7.703895 27 C 4.977162 8.087437 11.095520 4.948498 6.753611 28 C 6.077531 9.996665 13.545175 7.479570 8.732948 29 C 6.294672 9.450565 12.318229 6.117498 7.903705 30 C 6.767082 10.331812 13.496285 7.297477 8.827120 31 C 8.191656 11.723308 14.757298 8.524129 10.067346 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271151 3.895880 7.443252 2.596913 2.072905 34 H 3.416395 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944290 6.934448 2.537802 5.198534 36 H 4.784361 3.888796 5.444042 3.110442 5.176052 37 H 3.821336 4.585814 7.064993 3.851770 5.940621 38 H 5.208340 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851489 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866910 3.475089 6.139302 4.881645 2.131622 43 H 2.446120 6.819319 11.113511 6.186137 6.699478 44 H 8.006093 6.396808 7.120198 4.610773 3.131544 45 H 4.433169 8.677577 12.667187 7.033036 7.910464 46 H 4.909698 7.483611 10.182652 4.049327 6.146561 47 H 6.775566 10.845080 14.532607 8.508752 9.613701 48 H 7.118541 9.938464 12.445909 6.288278 8.242757 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613533 10.717229 12.703901 0.000000 10 C 3.235758 2.974540 4.501496 10.398823 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587861 2.428952 3.609079 10.453257 1.547258 13 C 4.676122 3.424843 4.416670 11.841358 1.535096 14 C 3.026081 5.383557 7.029980 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873518 2.558837 16 C 5.525187 4.317746 4.702918 12.939631 2.577687 17 C 5.504700 3.703669 4.731845 12.236842 2.548755 18 C 1.377609 5.989349 7.754170 6.865815 4.444594 19 C 6.855667 5.240293 5.255604 14.236363 3.867901 20 C 6.839785 4.733219 5.278859 13.589971 3.844840 21 C 6.058007 2.198941 1.324467 12.295987 3.606673 22 C 2.315168 6.471081 7.940679 7.774630 4.816464 23 C 7.399786 5.388332 5.502387 14.509175 4.332998 24 C 2.454814 6.710195 8.605045 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752131 4.127460 26 C 3.746091 7.844292 9.621106 4.833156 6.830109 27 C 2.830746 6.577514 8.655398 4.833741 5.641635 28 C 4.880645 8.714344 10.557687 3.511186 7.934391 29 C 4.216399 7.588659 9.681909 3.511445 6.933068 30 C 5.073934 8.604433 10.590344 2.591977 7.984422 31 C 6.468495 9.740312 11.731522 1.163402 9.303302 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968548 2.734477 4.159905 9.480699 2.160943 34 H 4.072872 3.303541 3.919839 11.137301 2.194398 35 H 2.799425 5.293259 7.178469 9.319614 2.833945 36 H 4.064483 5.510466 6.986894 11.066668 2.768327 37 H 3.257146 6.387247 7.988575 10.134799 3.502390 38 H 3.792942 1.917716 4.052219 9.744465 1.934181 39 H 5.279599 3.545944 4.959970 11.538138 2.710545 40 H 7.586466 6.078228 5.814308 15.074065 4.730549 41 H 7.581750 5.306506 5.862129 14.000313 4.714281 42 H 6.411560 3.228129 2.153178 12.902066 4.016854 43 H 3.359285 7.332863 8.684291 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912008 4.961052 45 H 4.111186 8.215543 9.827915 5.633539 7.108135 46 H 2.449406 5.889045 8.048823 5.652403 4.881243 47 H 5.847214 9.637214 11.398270 3.494347 8.904618 48 H 4.844643 7.766131 9.923004 3.495020 7.271900 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456909 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585999 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178730 6.532363 24 C 4.942829 5.583215 7.054535 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689097 8.337992 6.625880 4.732209 27 C 5.223851 5.876590 7.086687 5.359266 4.123779 28 C 7.366348 7.826518 9.445901 7.697990 5.979922 29 C 6.586736 7.141813 8.356880 6.633976 5.509477 30 C 7.548959 8.030033 9.459893 7.706666 6.310241 31 C 8.923370 9.354411 10.760403 9.011874 7.720622 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190852 3.542963 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465550 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982583 45 H 6.362578 6.835711 8.595093 6.947569 4.863984 46 H 4.570927 5.312974 6.256301 4.578616 3.716675 47 H 8.305852 8.711141 10.422627 8.681124 6.876337 48 H 7.049105 7.595928 8.616015 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827696 4.543820 4.997726 22 C 6.662663 7.301192 1.373789 8.015532 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809782 1.470284 9.276026 9.177968 25 C 4.912271 4.342230 7.250693 5.585239 5.076681 26 C 9.127139 9.158311 2.511244 10.494088 10.524985 27 C 8.141423 7.607227 2.482763 9.440176 8.975457 28 C 10.326677 10.156575 3.780619 11.685549 11.535632 29 C 9.462891 8.776583 3.762792 10.744843 10.134635 30 C 10.483247 9.991341 4.273867 11.805494 11.364376 31 C 11.829924 11.210459 5.702423 13.137646 12.573649 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749150 34 H 2.893265 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846273 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848997 37 H 4.528226 4.636796 4.296986 5.490218 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803158 7.102592 4.405540 5.371461 43 H 7.581448 8.341013 2.220576 8.923362 9.593659 44 H 5.798578 4.892436 7.953253 6.368214 5.533497 45 H 9.240343 9.540993 2.745890 10.611617 10.883471 46 H 7.391781 6.661204 2.670874 8.643285 8.014865 47 H 11.250941 11.180291 4.655777 12.619530 12.558982 48 H 9.811057 8.868318 4.630101 11.037133 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823415 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946830 0.000000 26 C 8.830269 3.025629 11.106186 1.403779 9.024823 27 C 8.032810 3.778118 9.783934 1.403216 7.807746 28 C 9.876321 4.409611 12.213753 2.425954 9.857751 29 C 9.167382 4.960032 11.019368 2.426836 8.751890 30 C 10.034447 5.219198 12.180147 2.803776 9.737824 31 C 11.263300 6.624126 13.451889 4.232350 10.817626 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824899 6.132039 4.663782 3.871284 34 H 2.646807 4.614914 5.108097 6.065300 4.137732 35 H 6.410597 4.871278 5.727702 4.901453 6.527716 36 H 6.153625 5.781506 4.316249 6.398548 6.582297 37 H 7.009709 4.634058 5.932965 5.355658 7.593195 38 H 3.677148 5.671173 5.124532 5.635066 3.138956 39 H 4.687797 7.285976 3.372928 7.434837 4.276840 40 H 5.058137 8.515191 2.162733 9.989961 6.336341 41 H 5.779371 9.439992 2.145523 9.850646 5.539572 42 H 1.081145 6.945175 5.175752 8.213055 3.150613 43 H 7.615008 1.080595 9.826189 2.948847 8.471499 44 H 3.136743 8.480613 6.223378 8.508388 1.081491 45 H 8.948888 2.727890 11.342893 2.165832 9.369498 46 H 7.466642 4.044490 8.888274 2.147339 7.141108 47 H 10.706418 5.068264 13.198819 3.408811 10.746641 48 H 9.522007 5.902193 11.179439 3.409985 8.886695 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709023 5.019878 6.821937 6.254545 7.062803 34 H 7.066331 6.557721 8.293682 7.863569 8.651883 35 H 6.254984 4.669787 7.192692 5.859593 7.028238 36 H 7.706552 6.350950 8.763820 7.593406 8.719446 37 H 6.541194 5.516486 7.632876 6.771336 7.738056 38 H 6.935136 5.328723 7.797756 6.404021 7.570781 39 H 8.812855 7.053847 9.703380 8.130870 9.404692 40 H 11.149487 10.261817 12.389684 11.593930 12.599076 41 H 11.223925 9.516630 12.161605 10.598245 11.881834 42 H 9.152617 8.580154 10.278467 9.770438 10.565475 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583816 8.221513 10.304621 9.045166 10.061214 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382573 3.251912 0.000000 34 H 10.015047 2.606380 1.778881 0.000000 35 H 8.269187 3.059450 4.266259 4.749374 0.000000 36 H 9.998160 2.496839 4.716690 4.527047 1.776031 37 H 9.045703 2.473871 4.854808 4.877635 1.774132 38 H 8.740635 4.034336 2.600976 3.460924 3.492644 39 H 10.555165 4.319271 4.530194 4.581160 3.546192 40 H 13.957911 4.494147 6.149626 4.650796 6.438283 41 H 13.028260 5.806231 6.602098 6.116077 5.556460 42 H 11.840152 4.914938 3.580347 2.546722 6.846332 43 H 6.635011 5.143131 4.667255 5.397768 5.926847 44 H 11.044459 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868317 7.052353 6.736049 46 H 4.596569 5.573803 4.582346 6.085391 3.783633 47 H 2.676179 8.956406 7.685820 9.113623 8.221446 48 H 2.676178 8.048919 6.775341 8.409832 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412166 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357785 4.701600 43 H 6.815404 5.592369 6.667632 8.347283 9.354833 44 H 7.266329 8.338926 3.662990 4.661168 7.154568 45 H 8.031571 6.781783 7.433676 9.307560 11.178287 46 H 5.501287 4.870194 4.465276 6.052550 9.516682 47 H 9.757901 8.562237 8.810788 10.753831 13.285726 48 H 7.826669 7.162478 6.520207 8.117433 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610406 0.000000 44 H 5.807190 4.167815 9.291427 0.000000 45 H 11.654943 9.149071 2.249733 10.010234 0.000000 46 H 8.508114 8.074526 4.798809 7.531651 4.298448 47 H 13.207338 11.061497 4.700639 11.199065 2.451514 48 H 10.550382 10.211721 6.348172 9.065157 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117613178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003151 -0.000002124 2 9 0.000000300 -0.000002319 -0.000000779 3 9 -0.000000183 0.000001410 -0.000000216 4 8 -0.000000191 0.000001463 0.000000597 5 7 -0.000000037 -0.000001028 0.000003028 6 7 0.000000090 -0.000000232 -0.000001362 7 7 -0.000000147 0.000000334 0.000003746 8 7 -0.000000035 -0.000001155 0.000005294 9 7 -0.000000306 0.000002433 -0.000000022 10 6 -0.000000028 0.000000054 0.000000105 11 6 0.000000093 -0.000000370 -0.000001674 12 6 0.000000119 -0.000001347 0.000001319 13 6 -0.000000092 0.000000413 -0.000000023 14 6 -0.000000019 0.000001088 -0.000002866 15 6 0.000000185 -0.000001072 -0.000001635 16 6 0.000000111 -0.000000777 -0.000000423 17 6 -0.000000218 0.000001981 0.000000386 18 6 0.000000193 -0.000001208 -0.000001486 19 6 0.000000116 -0.000000482 -0.000000470 20 6 -0.000000303 0.000002347 0.000000266 21 6 0.000000084 -0.000001880 0.000003818 22 6 0.000000415 -0.000002808 -0.000001849 23 6 -0.000000126 0.000001099 -0.000000138 24 6 0.000000106 -0.000000441 -0.000001170 25 6 -0.000000283 0.000000296 0.000005136 26 6 0.000000198 -0.000001349 -0.000001287 27 6 -0.000000113 0.000001230 -0.000000760 28 6 0.000000104 -0.000000626 -0.000000942 29 6 -0.000000264 0.000001962 -0.000000458 30 6 -0.000000132 0.000001055 -0.000000582 31 6 -0.000000146 0.000001837 -0.000000294 32 1 0.000000258 -0.000001349 -0.000002138 33 1 0.000000123 -0.000001492 0.000001438 34 1 0.000000276 -0.000002497 0.000000866 35 1 -0.000000157 0.000002071 -0.000002445 36 1 -0.000000071 0.000001579 -0.000002906 37 1 0.000000068 0.000000725 -0.000004105 38 1 -0.000000256 0.000001554 0.000001800 39 1 -0.000000377 0.000002943 0.000000652 40 1 0.000000203 -0.000001458 -0.000000820 41 1 -0.000000457 0.000003572 0.000000523 42 1 0.000000257 -0.000003024 0.000003412 43 1 0.000000534 -0.000003813 -0.000002012 44 1 -0.000000371 0.000001196 0.000006070 45 1 0.000000396 -0.000002633 -0.000001610 46 1 -0.000000197 0.000001925 -0.000000643 47 1 0.000000213 -0.000001324 -0.000001085 48 1 -0.000000386 0.000003267 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000013 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 77 DE= -8.64D-12 DEPred=-6.05D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00212 0.00281 0.00329 0.00465 Eigenvalues --- 0.00545 0.00989 0.01230 0.01392 0.01496 Eigenvalues --- 0.01799 0.01819 0.01924 0.02062 0.02063 Eigenvalues --- 0.02128 0.02132 0.02148 0.02165 0.02174 Eigenvalues --- 0.02187 0.02190 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02506 0.02724 0.02959 0.03661 0.03838 Eigenvalues --- 0.04766 0.04905 0.05242 0.05592 0.05627 Eigenvalues --- 0.05674 0.05891 0.06093 0.06216 0.06683 Eigenvalues --- 0.07263 0.07960 0.08839 0.09349 0.12354 Eigenvalues --- 0.13936 0.14865 0.15371 0.15931 0.15999 Eigenvalues --- 0.16003 0.16004 0.16010 0.16022 0.16032 Eigenvalues --- 0.16055 0.16106 0.16261 0.16505 0.17434 Eigenvalues --- 0.18058 0.18488 0.19855 0.21264 0.22004 Eigenvalues --- 0.22484 0.22772 0.23215 0.23718 0.24052 Eigenvalues --- 0.24135 0.24439 0.24738 0.24960 0.25018 Eigenvalues --- 0.25267 0.25758 0.25884 0.26423 0.26656 Eigenvalues --- 0.28079 0.28648 0.29344 0.30910 0.31639 Eigenvalues --- 0.32517 0.32930 0.33912 0.34440 0.34469 Eigenvalues --- 0.34531 0.34536 0.34792 0.34972 0.35296 Eigenvalues --- 0.35400 0.35419 0.35472 0.35503 0.35545 Eigenvalues --- 0.35566 0.35623 0.35882 0.36073 0.36193 Eigenvalues --- 0.38630 0.41091 0.41880 0.41988 0.42450 Eigenvalues --- 0.42837 0.43582 0.44192 0.45473 0.45888 Eigenvalues --- 0.46604 0.46988 0.47277 0.47513 0.47675 Eigenvalues --- 0.47734 0.48660 0.49871 0.51892 0.52279 Eigenvalues --- 0.53136 0.54357 0.55397 0.57052 0.61513 Eigenvalues --- 0.62943 0.65190 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.48294025D-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: 0.71832 0.28168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.442081D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714684 2.562758 2 9 0 -3.569173 -1.142495 1.732033 3 9 0 -7.010384 -1.112128 -1.438020 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130540 2.040723 0.730530 6 7 0 1.550231 -1.017787 0.229946 7 7 0 -1.823188 2.743055 -0.382418 8 7 0 -3.484557 3.761615 0.750812 9 7 0 8.660738 0.930163 -1.670597 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256229 12 6 0 -1.438019 0.801600 1.025491 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940631 15 6 0 0.478387 -1.383438 0.866274 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519364 -0.242665 -1.770084 18 6 0 2.652128 -0.968652 1.055303 19 6 0 -5.304184 -1.134718 0.170926 20 6 0 -4.851021 -0.456761 -2.113533 21 6 0 -3.121953 2.659744 1.390040 22 6 0 2.404189 -1.316188 2.361076 23 6 0 -5.722445 -0.899762 -1.130599 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665479 3.762670 -0.326774 26 6 0 5.113890 -0.523120 1.273421 27 6 0 4.033608 -0.211591 -0.863677 28 6 0 6.325802 -0.139723 0.723530 29 6 0 5.240574 0.173438 -1.425459 30 6 0 6.396669 0.211818 -0.633142 31 6 0 7.644502 0.607722 -1.204979 32 1 0 -1.527096 -2.012025 1.021023 33 1 0 -0.380008 1.026581 1.182292 34 1 0 -1.859182 0.401382 1.947529 35 1 0 -0.152177 -2.100718 -1.710637 36 1 0 -1.796865 -2.678096 -1.370165 37 1 0 -0.403995 -3.479865 -0.623400 38 1 0 -1.072142 1.245318 -1.315343 39 1 0 -2.815611 0.095402 -2.522220 40 1 0 -5.989095 -1.482385 0.935039 41 1 0 -5.210908 -0.286381 -3.121920 42 1 0 -3.535357 2.283128 2.315314 43 1 0 3.087302 -1.361179 3.197149 44 1 0 -2.679764 4.528943 -1.089823 45 1 0 5.081133 -0.792771 2.323735 46 1 0 3.135048 -0.242818 -1.469280 47 1 0 7.219538 -0.111126 1.337578 48 1 0 5.294143 0.445226 -2.474363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611103 4.273459 6.297555 0.000000 5 N 5.076037 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811771 7 N 5.930800 4.755719 6.548568 2.772506 1.351440 8 N 7.156603 5.002024 6.401235 4.786120 2.189804 9 N 9.352698 12.862524 15.805351 9.564615 11.110825 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081975 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660012 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959391 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140566 5.872929 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618786 25 C 7.072932 5.395924 6.623951 4.017274 2.090252 26 C 4.702434 8.717198 12.437720 6.551454 7.703882 27 C 4.977162 8.087433 11.095522 4.948498 6.753602 28 C 6.077531 9.996658 13.545174 7.479568 8.732933 29 C 6.294672 9.450560 12.318232 6.117497 7.903694 30 C 6.767082 10.331806 13.496286 7.297476 8.827105 31 C 8.191656 11.723302 14.757300 8.524127 10.067330 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944293 6.934453 2.537801 5.198534 36 H 4.784359 3.888802 5.444047 3.110438 5.176052 37 H 3.821332 4.585817 7.064996 3.851769 5.940621 38 H 5.208346 4.606878 6.390252 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866912 3.475090 6.139308 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186142 6.699479 44 H 8.006099 6.396806 7.120197 4.610773 3.131544 45 H 4.433170 8.677570 12.667185 7.033035 7.910450 46 H 4.909698 7.483609 10.182656 4.049329 6.146555 47 H 6.775566 10.845073 14.532606 8.508750 9.613684 48 H 7.118541 9.938461 12.445913 6.288277 8.242746 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717214 12.703878 0.000000 10 C 3.235756 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587854 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424842 4.416672 11.841356 1.535096 14 C 3.026084 5.383555 7.029982 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702919 12.939627 2.577687 17 C 5.504701 3.703668 4.731848 12.236842 2.548755 18 C 1.377609 5.989346 7.754163 6.865815 4.444593 19 C 6.855666 5.240291 5.255605 14.236361 3.867901 20 C 6.839786 4.733218 5.278862 13.589973 3.844841 21 C 6.057999 2.198941 1.324467 12.295965 3.606674 22 C 2.315168 6.471084 7.940678 7.774631 4.816465 23 C 7.399786 5.388330 5.502389 14.509176 4.332998 24 C 2.454814 6.710188 8.605034 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752112 4.127460 26 C 3.746091 7.844281 9.621089 4.833157 6.830106 27 C 2.830746 6.577507 8.655388 4.833741 5.641633 28 C 4.880645 8.714331 10.557667 3.511186 7.934387 29 C 4.216398 7.588650 9.681895 3.511445 6.933065 30 C 5.073934 8.604421 10.590326 2.591977 7.984418 31 C 6.468495 9.740298 11.731501 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968539 2.734478 4.159905 9.480683 2.160943 34 H 4.072865 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293257 7.178470 9.319619 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134809 3.502389 38 H 3.792941 1.917716 4.052220 9.744459 1.934181 39 H 5.279600 3.545944 4.959974 11.538139 2.710545 40 H 7.586465 6.078225 5.814309 15.074062 4.730549 41 H 7.581752 5.306506 5.862134 14.000317 4.714281 42 H 6.411552 3.228129 2.153177 12.902044 4.016855 43 H 3.359285 7.332867 8.684291 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911989 4.961052 45 H 4.111186 8.215532 9.827897 5.633539 7.108132 46 H 2.449406 5.889041 8.048817 5.652403 4.881242 47 H 5.847215 9.637200 11.398248 3.494347 8.904613 48 H 4.844643 7.766121 9.922991 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583206 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174326 6.689085 8.337989 6.625884 4.732209 27 C 5.223851 5.876582 7.086687 5.359269 4.123779 28 C 7.366348 7.826505 9.445898 7.697995 5.979922 29 C 6.586736 7.141803 8.356879 6.633979 5.509477 30 C 7.548959 8.030021 9.459891 7.706671 6.310241 31 C 8.923370 9.354398 10.760401 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835700 8.595090 6.947574 4.863985 46 H 4.570927 5.312968 6.256302 4.578617 3.716675 47 H 8.305853 8.711128 10.422624 8.681130 6.876337 48 H 7.049105 7.595919 8.616015 6.950696 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827688 4.543821 4.997730 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177969 25 C 4.912270 4.342231 7.250689 5.585238 5.076682 26 C 9.127135 9.158311 2.511244 10.494085 10.524985 27 C 8.141422 7.607228 2.482763 9.440176 8.975460 28 C 10.326672 10.156575 3.780619 11.685545 11.535632 29 C 9.462890 8.776584 3.762792 10.744843 10.134638 30 C 10.483243 9.991341 4.273867 11.805492 11.364377 31 C 11.829921 11.210460 5.702423 13.137644 12.573650 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122093 4.798435 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348167 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636795 4.296990 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803162 7.102582 4.405544 5.371466 43 H 7.581445 8.341014 2.220576 8.923359 9.593659 44 H 5.798577 4.892436 7.953250 6.368212 5.533496 45 H 9.240338 9.540992 2.745891 10.611612 10.883470 46 H 7.391782 6.661207 2.670873 8.643286 8.014869 47 H 11.250936 11.180290 4.655777 12.619525 12.558981 48 H 9.811056 8.868320 4.630101 11.037133 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823403 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946821 0.000000 26 C 8.830252 3.025629 11.106185 1.403779 9.024810 27 C 8.032799 3.778118 9.783936 1.403216 7.807738 28 C 9.876302 4.409612 12.213751 2.425955 9.857735 29 C 9.167367 4.960032 11.019369 2.426836 8.751878 30 C 10.034429 5.219199 12.180147 2.803776 9.737809 31 C 11.263280 6.624127 13.451889 4.232350 10.817608 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824899 6.132039 4.663770 3.871284 34 H 2.646807 4.614911 5.108097 6.065290 4.137732 35 H 6.410598 4.871277 5.727707 4.901456 6.527716 36 H 6.153627 5.781506 4.316253 6.398550 6.582296 37 H 7.009710 4.634058 5.932967 5.355664 7.593195 38 H 3.677149 5.671177 5.124531 5.635065 3.138957 39 H 4.687800 7.285978 3.372928 7.434839 4.276842 40 H 5.058138 8.515188 2.162733 9.989958 6.336340 41 H 5.779375 9.439993 2.145523 9.850648 5.539573 42 H 1.081145 6.945169 5.175757 8.213040 3.150613 43 H 7.615006 1.080595 9.826187 2.948847 8.471502 44 H 3.136743 8.480615 6.223376 8.508380 1.081491 45 H 8.948870 2.727890 11.342891 2.165832 9.369484 46 H 7.466635 4.044490 8.888277 2.147339 7.141104 47 H 10.706396 5.068264 13.198817 3.408811 10.746623 48 H 9.521994 5.902193 11.179441 3.409985 8.886684 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709010 5.019867 6.821922 6.254532 7.062788 34 H 7.066318 6.557712 8.293668 7.863558 8.651870 35 H 6.254988 4.669789 7.192696 5.859596 7.028242 36 H 7.706556 6.350952 8.763824 7.593409 8.719449 37 H 6.541202 5.516491 7.632885 6.771343 7.738064 38 H 6.935133 5.328721 7.797751 6.404018 7.570776 39 H 8.812856 7.053850 9.703381 8.130873 9.404693 40 H 11.149483 10.261816 12.389680 11.593929 12.599074 41 H 11.223926 9.516634 12.161607 10.598250 11.881837 42 H 9.152598 8.580142 10.278446 9.770422 10.565455 43 H 2.917213 4.325201 4.254249 5.325424 5.300694 44 H 9.583804 8.221506 10.304606 9.045155 10.061200 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382557 3.251914 0.000000 34 H 10.015033 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740629 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319269 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438288 41 H 13.028264 5.806229 6.602099 6.116078 5.556465 42 H 11.840131 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397765 5.926846 44 H 11.044442 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844876 5.868304 7.052340 6.736053 46 H 4.596569 5.573803 4.582338 6.085385 3.783634 47 H 2.676179 8.956406 7.685804 9.113608 8.221451 48 H 2.676178 8.048919 6.775329 8.409822 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187041 4.508453 5.357790 4.701604 43 H 6.815403 5.592368 6.667637 8.347286 9.354828 44 H 7.266327 8.338925 3.662990 4.661170 7.154565 45 H 8.031575 6.781792 7.433673 9.307561 11.178282 46 H 5.501287 4.870196 4.465277 6.052554 9.516683 47 H 9.757906 8.562247 8.810782 10.753831 13.285720 48 H 7.826671 7.162484 6.520204 8.117436 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654943 9.149050 2.249734 10.010221 0.000000 46 H 8.508120 8.074519 4.798809 7.531648 4.298448 47 H 13.207339 11.061473 4.700639 11.199048 2.451514 48 H 10.550387 10.211707 6.348173 9.065146 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119385237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2357 2250. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003133 -0.000002046 2 9 0.000000324 -0.000002328 -0.000000741 3 9 -0.000000115 0.000001420 -0.000000205 4 8 -0.000000184 0.000001464 0.000000603 5 7 -0.000000014 -0.000001118 0.000003044 6 7 0.000000130 -0.000000241 -0.000001345 7 7 -0.000000080 0.000000456 0.000003562 8 7 0.000000057 -0.000001279 0.000005215 9 7 -0.000000306 0.000002431 -0.000000018 10 6 0.000000043 0.000000091 0.000000013 11 6 0.000000133 -0.000000429 -0.000001685 12 6 0.000000149 -0.000001414 0.000001283 13 6 0.000000001 0.000000435 0.000000073 14 6 -0.000000029 0.000001095 -0.000002852 15 6 0.000000217 -0.000001040 -0.000001685 16 6 0.000000051 -0.000000805 -0.000000352 17 6 -0.000000335 0.000002004 0.000000218 18 6 0.000000178 -0.000001185 -0.000001500 19 6 0.000000048 -0.000000479 -0.000000547 20 6 -0.000000302 0.000002336 0.000000305 21 6 -0.000000097 -0.000001644 0.000003842 22 6 0.000000421 -0.000002808 -0.000001891 23 6 -0.000000124 0.000001089 -0.000000144 24 6 0.000000096 -0.000000444 -0.000001164 25 6 -0.000000351 0.000000308 0.000005272 26 6 0.000000153 -0.000001360 -0.000001300 27 6 -0.000000129 0.000001213 -0.000000675 28 6 0.000000114 -0.000000636 -0.000000938 29 6 -0.000000281 0.000001976 -0.000000487 30 6 -0.000000148 0.000001035 -0.000000562 31 6 -0.000000102 0.000001853 -0.000000321 32 1 0.000000220 -0.000001358 -0.000002116 33 1 0.000000157 -0.000001493 0.000001432 34 1 0.000000239 -0.000002530 0.000000923 35 1 -0.000000155 0.000002078 -0.000002442 36 1 -0.000000092 0.000001574 -0.000002916 37 1 0.000000069 0.000000727 -0.000004100 38 1 -0.000000276 0.000001561 0.000001833 39 1 -0.000000368 0.000002954 0.000000656 40 1 0.000000220 -0.000001458 -0.000000819 41 1 -0.000000439 0.000003569 0.000000554 42 1 0.000000249 -0.000003068 0.000003440 43 1 0.000000538 -0.000003808 -0.000002019 44 1 -0.000000353 0.000001153 0.000006096 45 1 0.000000372 -0.000002648 -0.000001620 46 1 -0.000000199 0.000001938 -0.000000651 47 1 0.000000221 -0.000001330 -0.000001097 48 1 -0.000000374 0.000003270 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000029 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 78 Trust test= 0.00D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00208 0.00309 0.00330 0.00468 Eigenvalues --- 0.00545 0.00986 0.01224 0.01390 0.01497 Eigenvalues --- 0.01800 0.01825 0.01925 0.02063 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02165 0.02174 Eigenvalues --- 0.02187 0.02190 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02723 0.02960 0.03694 0.03837 Eigenvalues --- 0.04763 0.04904 0.05247 0.05592 0.05628 Eigenvalues --- 0.05674 0.05884 0.06095 0.06232 0.06691 Eigenvalues --- 0.07266 0.07958 0.08858 0.09348 0.12349 Eigenvalues --- 0.14011 0.14885 0.15433 0.15928 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16020 0.16032 Eigenvalues --- 0.16061 0.16105 0.16271 0.16501 0.17434 Eigenvalues --- 0.18081 0.18478 0.19821 0.21309 0.22041 Eigenvalues --- 0.22494 0.22779 0.23194 0.23699 0.24049 Eigenvalues --- 0.24130 0.24441 0.24741 0.24960 0.25019 Eigenvalues --- 0.25273 0.25760 0.25886 0.26450 0.26630 Eigenvalues --- 0.28088 0.28646 0.29334 0.31010 0.31683 Eigenvalues --- 0.32463 0.32928 0.33997 0.34440 0.34469 Eigenvalues --- 0.34528 0.34537 0.34791 0.34982 0.35311 Eigenvalues --- 0.35400 0.35420 0.35470 0.35500 0.35551 Eigenvalues --- 0.35565 0.35628 0.35880 0.36091 0.36170 Eigenvalues --- 0.38682 0.41100 0.41925 0.41971 0.42445 Eigenvalues --- 0.42834 0.43558 0.44231 0.45470 0.45889 Eigenvalues --- 0.46606 0.46969 0.47275 0.47508 0.47676 Eigenvalues --- 0.47735 0.48653 0.49912 0.51849 0.52310 Eigenvalues --- 0.53142 0.54389 0.55374 0.57074 0.61521 Eigenvalues --- 0.62978 0.65148 1.25824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.09018691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.48485884D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12090 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00001 -0.00001 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00001 -0.00001 -2.06857 D15 -0.01073 -0.00000 0.00000 -0.00001 -0.00001 -0.01074 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12052 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00001 -0.00001 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00001 -0.00001 -0.82320 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22457 D36 1.17208 0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02711 D42 -3.07494 0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06215 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92781 D64 -1.24510 -0.00000 0.00000 -0.00001 -0.00001 -1.24511 D65 -2.17214 -0.00000 0.00000 -0.00001 -0.00001 -2.17214 D66 0.93812 -0.00000 0.00000 -0.00001 -0.00001 0.93811 D67 -0.10990 -0.00000 0.00000 -0.00001 -0.00001 -0.10991 D68 3.00036 -0.00000 0.00000 -0.00001 -0.00001 3.00035 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11763 0.00000 0.00000 0.00003 0.00003 -3.11760 D90 0.02432 0.00000 0.00000 0.00003 0.00003 0.02435 D91 0.02310 0.00000 0.00000 0.00003 0.00003 0.02313 D92 -3.11814 -0.00000 0.00000 0.00003 0.00003 -3.11811 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D112 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000020 0.000004 NO Predicted change in Energy=-3.272415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714653 2.562770 2 9 0 -3.569177 -1.142501 1.732030 3 9 0 -7.010376 -1.112145 -1.438037 4 8 0 -0.873532 0.290051 -1.258579 5 7 0 -2.130554 2.040726 0.730534 6 7 0 1.550234 -1.017781 0.229950 7 7 0 -1.823196 2.743062 -0.382411 8 7 0 -3.484582 3.761610 0.750806 9 7 0 8.660746 0.930132 -1.670613 10 6 0 -1.561269 -0.209896 -0.138840 11 6 0 -0.886742 -1.562347 0.256237 12 6 0 -1.438029 0.801606 1.025498 13 6 0 -3.038198 -0.457647 -0.476213 14 6 0 -0.805336 -2.513845 -0.940621 15 6 0 0.478390 -1.383424 0.866282 16 6 0 -3.968976 -0.907368 0.461948 17 6 0 -3.519359 -0.242665 -1.770086 18 6 0 2.652132 -0.968642 1.055307 19 6 0 -5.304182 -1.134730 0.170916 20 6 0 -4.851013 -0.456766 -2.113540 21 6 0 -3.121978 2.659740 1.390036 22 6 0 2.404192 -1.316163 2.361083 23 6 0 -5.722439 -0.899774 -1.130610 24 6 0 3.948815 -0.565555 0.491509 25 6 0 -2.665494 3.762672 -0.326772 26 6 0 5.113902 -0.523150 1.273411 27 6 0 4.033606 -0.211568 -0.863673 28 6 0 6.325815 -0.139761 0.723516 29 6 0 5.240573 0.173453 -1.425458 30 6 0 6.396675 0.211803 -0.633150 31 6 0 7.644509 0.607698 -1.204991 32 1 0 -1.527092 -2.012016 1.021032 33 1 0 -0.380020 1.026592 1.182304 34 1 0 -1.859195 0.401386 1.947534 35 1 0 -0.152173 -2.100710 -1.710628 36 1 0 -1.796859 -2.678094 -1.370154 37 1 0 -0.403985 -3.479856 -0.623388 38 1 0 -1.072142 1.245327 -1.315333 39 1 0 -2.815604 0.095407 -2.522218 40 1 0 -5.989094 -1.482402 0.935026 41 1 0 -5.210897 -0.286386 -3.121928 42 1 0 -3.535387 2.283119 2.315305 43 1 0 3.087304 -1.361144 3.197157 44 1 0 -2.679776 4.528946 -1.089820 45 1 0 5.081150 -0.792822 2.323720 46 1 0 3.135040 -0.242772 -1.469268 47 1 0 7.219556 -0.111189 1.337557 48 1 0 5.294137 0.445258 -2.474358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611095 4.273459 6.297556 0.000000 5 N 5.076029 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.336682 8.722106 3.130621 4.811783 7 N 5.930788 4.755724 6.548573 2.772507 1.351440 8 N 7.156595 5.002025 6.401230 4.786118 2.189804 9 N 9.352697 12.862535 15.805349 9.564619 11.110854 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672697 2.969938 6.386117 2.407769 1.449832 13 C 5.017680 2.372193 4.139042 2.420109 2.919233 14 C 3.916136 4.081968 6.380807 2.822690 5.029222 15 C 1.749960 4.146126 7.839967 3.023780 4.306950 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260421 9.980051 4.400986 5.660023 19 C 6.536687 2.333962 2.345280 4.868687 4.524224 20 C 7.405272 4.111173 2.355563 4.136308 4.661236 21 C 5.959385 3.843694 6.111036 4.205484 1.342028 22 C 1.711999 6.008911 10.154261 5.140560 5.872931 23 C 7.497778 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141175 5.200952 6.618804 25 C 7.072922 5.395927 6.623953 4.017273 2.090252 26 C 4.702433 8.717212 12.437724 6.551461 7.703916 27 C 4.977162 8.087436 11.095516 4.948492 6.753606 28 C 6.077531 9.996672 13.545177 7.479575 8.732970 29 C 6.294672 9.450564 12.318225 6.117494 7.903704 30 C 6.767082 10.331816 13.496284 7.297479 8.827130 31 C 8.191656 11.723312 14.757298 8.524131 10.067358 32 H 2.767174 2.330598 6.076446 3.305039 4.107710 33 H 3.271146 3.895880 7.443252 2.596913 2.072905 34 H 3.416393 2.313886 6.347246 3.356052 2.059651 35 H 4.384923 4.944287 6.934444 2.537803 5.198534 36 H 4.784362 3.888792 5.444039 3.110445 5.176051 37 H 3.821340 4.585811 7.064992 3.851771 5.940621 38 H 5.208335 4.606879 6.390255 0.977354 2.436897 39 H 6.469736 4.494320 4.497749 2.325147 3.851487 40 H 6.938212 2.570359 2.609892 5.841444 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453937 42 H 5.866910 3.475086 6.139295 4.881644 2.131621 43 H 2.446121 6.819322 11.113513 6.186134 6.699478 44 H 8.006087 6.396810 7.120201 4.610773 3.131544 45 H 4.433168 8.677587 12.667192 7.033044 7.910494 46 H 4.909698 7.483606 10.182645 4.049314 6.146542 47 H 6.775566 10.845090 14.532612 8.508760 9.613729 48 H 7.118541 9.938461 12.445903 6.288271 8.242748 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717239 12.703917 0.000000 10 C 3.235759 2.974541 4.501495 10.398826 0.000000 11 C 2.497217 4.452119 5.944567 10.053841 1.562113 12 C 3.587866 2.428953 3.609079 10.453267 1.547258 13 C 4.676123 3.424845 4.416668 11.841360 1.535096 14 C 3.026079 5.383558 7.029979 10.099533 2.553912 15 C 1.299024 4.887169 6.495371 8.873518 2.558837 16 C 5.525188 4.317749 4.702917 12.939633 2.577687 17 C 5.504700 3.703670 4.731841 12.236841 2.548755 18 C 1.377609 5.989351 7.754176 6.865815 4.444595 19 C 6.855668 5.240296 5.255602 14.236365 3.867901 20 C 6.839784 4.733221 5.278855 13.589970 3.844841 21 C 6.058013 2.198941 1.324467 12.296003 3.606672 22 C 2.315168 6.471080 7.940681 7.774630 4.816464 23 C 7.399786 5.388335 5.502384 14.509175 4.332998 24 C 2.454814 6.710201 8.605055 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752144 4.127460 26 C 3.746091 7.844311 9.621133 4.833157 6.830116 27 C 2.830746 6.577505 8.655393 4.833741 5.641632 28 C 4.880645 8.714363 10.557714 3.511186 7.934398 29 C 4.216399 7.588654 9.681907 3.511445 6.933066 30 C 5.073934 8.604442 10.590358 2.591977 7.984425 31 C 6.468495 9.740321 11.731537 1.163402 9.303305 32 H 3.329301 4.966699 6.102421 10.940440 2.143387 33 H 2.968555 2.734476 4.159906 9.480711 2.160943 34 H 4.072878 3.303541 3.919839 11.137312 2.194398 35 H 2.799423 5.293260 7.178467 9.319611 2.833945 36 H 4.064481 5.510468 6.986892 11.066665 2.768328 37 H 3.257142 6.387248 7.988574 10.134793 3.502390 38 H 3.792943 1.917716 4.052218 9.744469 1.934181 39 H 5.279598 3.545945 4.959965 11.538137 2.710545 40 H 7.586467 6.078231 5.814307 15.074066 4.730549 41 H 7.581750 5.306508 5.862124 14.000311 4.714281 42 H 6.411568 3.228129 2.153177 12.902084 4.016852 43 H 3.359285 7.332859 8.684292 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912020 4.961053 45 H 4.111185 8.215571 9.827953 5.633540 7.108145 46 H 2.449406 5.889021 8.048801 5.652403 4.881233 47 H 5.847214 9.637240 11.398307 3.494347 8.904627 48 H 4.844644 7.766117 9.922992 3.495020 7.271895 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906166 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456914 5.914940 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634282 6.129010 5.439130 22 C 3.914234 4.586000 6.197331 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178727 6.532363 24 C 4.942829 5.583222 7.054536 5.333740 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174325 6.689113 8.337997 6.625872 4.732209 27 C 5.223851 5.876587 7.086684 5.359269 4.123779 28 C 7.366347 7.826534 9.445906 7.697983 5.979922 29 C 6.586736 7.141813 8.356877 6.633977 5.509477 30 C 7.548958 8.030041 9.459895 7.706663 6.310241 31 C 8.923370 9.354421 10.760405 9.011870 7.720622 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828875 4.236818 3.133521 35 H 2.167484 4.190853 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410446 2.733060 3.787211 3.751523 39 H 3.766758 3.870751 2.131092 3.653877 4.951693 40 H 5.147926 5.092845 3.427755 5.608321 6.468606 41 H 5.633684 5.711340 3.427793 5.397095 7.034010 42 H 5.103204 2.873569 3.943548 6.408205 5.626155 43 H 4.947983 5.465550 7.199426 5.796773 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362576 6.835735 8.595101 6.947557 4.863983 46 H 4.570927 5.312960 6.256293 4.578625 3.716675 47 H 8.305852 8.711163 10.422634 8.681114 6.876337 48 H 7.049105 7.595922 8.616009 6.950698 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781933 4.309087 6.827704 4.543817 4.997722 22 C 6.662665 7.301192 1.373789 8.015533 8.567311 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809782 1.470284 9.276028 9.177968 25 C 4.912272 4.342230 7.250697 5.585240 5.076681 26 C 9.127145 9.158315 2.511244 10.494093 10.524988 27 C 8.141421 7.607222 2.482763 9.440174 8.975452 28 C 10.326682 10.156578 3.780618 11.685553 11.535634 29 C 9.462890 8.776578 3.762792 10.744841 10.134631 30 C 10.483249 9.991340 4.273867 11.805495 11.364375 31 C 11.829926 11.210459 5.702423 13.137647 12.573648 32 H 2.737814 3.858766 4.307634 3.969728 4.826261 33 H 4.140015 4.492557 3.631945 5.471890 5.749149 34 H 2.893265 4.122092 4.798449 4.169407 5.116613 35 H 4.551059 3.846271 4.098305 5.569247 4.994395 36 H 3.348158 3.009695 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296983 5.490215 5.579936 38 H 4.022993 2.899964 4.938806 5.077772 4.220678 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715124 4.803151 7.102601 4.405534 5.371454 43 H 7.581450 8.341013 2.220576 8.923365 9.593659 44 H 5.798580 4.892436 7.953256 6.368217 5.533498 45 H 9.240351 9.540999 2.745890 10.611624 10.883476 46 H 7.391775 6.661195 2.670873 8.643278 8.014856 47 H 11.250949 11.180296 4.655777 12.619536 12.558986 48 H 9.811053 8.868311 4.630101 11.037128 10.191560 21 22 23 24 25 21 C 0.000000 22 C 6.876721 0.000000 23 C 5.078011 8.854797 0.000000 24 C 7.823426 2.538618 9.812040 0.000000 25 C 2.090996 7.662952 5.632892 7.946837 0.000000 26 C 8.830294 3.025629 11.106189 1.403779 9.024846 27 C 8.032807 3.778117 9.783930 1.403215 7.807738 28 C 9.876347 4.409611 12.213756 2.425954 9.857775 29 C 9.167382 4.960031 11.019364 2.426836 8.751885 30 C 10.034462 5.219198 12.180147 2.803776 9.737835 31 C 11.263316 6.624126 13.451889 4.232350 10.817638 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198227 3.824899 6.132039 4.663791 3.871283 34 H 2.646807 4.614918 5.108096 6.065309 4.137732 35 H 6.410596 4.871278 5.727698 4.901450 6.527716 36 H 6.153622 5.781507 4.316246 6.398545 6.582297 37 H 7.009708 4.634059 5.932963 5.355653 7.593195 38 H 3.677147 5.671170 5.124534 5.635067 3.138956 39 H 4.687792 7.285975 3.372928 7.434836 4.276838 40 H 5.058135 8.515194 2.162733 9.989963 6.336343 41 H 5.779365 9.439991 2.145523 9.850644 5.539571 42 H 1.081145 6.945180 5.175745 8.213067 3.150613 43 H 7.615010 1.080595 9.826190 2.948846 8.471496 44 H 3.136743 8.480611 6.223380 8.508394 1.081491 45 H 8.948924 2.727890 11.342899 2.165832 9.369531 46 H 7.466624 4.044490 8.888266 2.147339 7.141084 47 H 10.706452 5.068264 13.198824 3.408811 10.746674 48 H 9.521998 5.902192 11.179432 3.409985 8.886680 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810522 6.141261 8.078490 7.520829 8.394508 33 H 5.709043 5.019876 6.821956 6.254545 7.062814 34 H 7.066349 6.557720 8.293699 7.863570 8.651893 35 H 6.254976 4.669790 7.192685 5.859595 7.028235 36 H 7.706545 6.350953 8.763813 7.593407 8.719442 37 H 6.541180 5.516490 7.632863 6.771338 7.738050 38 H 6.935145 5.328715 7.797765 6.404016 7.570784 39 H 8.812858 7.053841 9.703382 8.130865 9.404690 40 H 11.149493 10.261815 12.389689 11.593928 12.599078 41 H 11.223927 9.516625 12.161606 10.598240 11.881832 42 H 9.152644 8.580153 10.278495 9.770440 10.565491 43 H 2.917213 4.325199 4.254248 5.325423 5.300693 44 H 9.583838 8.221503 10.304644 9.045159 10.061224 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382584 3.251910 0.000000 34 H 10.015057 2.606379 1.778881 0.000000 35 H 8.269184 3.059450 4.266261 4.749374 0.000000 36 H 9.998157 2.496839 4.716691 4.527045 1.776031 37 H 9.045696 2.473872 4.854809 4.877635 1.774132 38 H 8.740638 4.034336 2.600975 3.460923 3.492645 39 H 10.555164 4.319273 4.530194 4.581159 3.546191 40 H 13.957913 4.494147 6.149626 4.650795 6.438279 41 H 13.028258 5.806233 6.602098 6.116076 5.556458 42 H 11.840170 4.914935 3.580349 2.546723 6.846330 43 H 6.635010 5.143132 4.667253 5.397770 5.926848 44 H 11.044470 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844872 5.868345 7.052378 6.736037 46 H 4.596570 5.573804 4.582332 6.085381 3.783644 47 H 2.676179 8.956404 7.685845 9.113645 8.221437 48 H 2.676178 8.048919 6.775336 8.409828 6.060324 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171340 4.712108 2.412166 0.000000 40 H 4.931366 6.132856 6.056487 4.951066 0.000000 41 H 4.521574 6.288669 4.768567 2.498569 4.300572 42 H 6.420181 7.187036 4.508450 5.357780 4.701595 43 H 6.815405 5.592371 6.667627 8.347282 9.354836 44 H 7.266331 8.338927 3.662990 4.661168 7.154571 45 H 8.031560 6.781762 7.433690 9.307565 11.178295 46 H 5.501295 4.870208 4.465257 6.052539 9.516677 47 H 9.757891 8.562220 8.810801 10.753835 13.285733 48 H 7.826674 7.162486 6.520196 8.117424 11.943662 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610411 0.000000 44 H 5.807191 4.167815 9.291423 0.000000 45 H 11.654947 9.149109 2.249734 10.010266 0.000000 46 H 8.508105 8.074511 4.798808 7.531624 4.298448 47 H 13.207342 11.061533 4.700639 11.199098 2.451515 48 H 10.550374 10.211714 6.348171 9.065139 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116505837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000497 -0.000003167 -0.000002180 2 9 0.000000281 -0.000002314 -0.000000811 3 9 -0.000000240 0.000001399 -0.000000228 4 8 -0.000000219 0.000001502 0.000000611 5 7 0.000000078 -0.000000933 0.000002833 6 7 0.000000021 -0.000000217 -0.000001388 7 7 -0.000000310 0.000000223 0.000004030 8 7 -0.000000216 -0.000000843 0.000005307 9 7 -0.000000274 0.000002449 -0.000000033 10 6 -0.000000111 0.000000041 0.000000174 11 6 0.000000061 -0.000000308 -0.000001654 12 6 0.000000068 -0.000001266 0.000001378 13 6 -0.000000123 0.000000390 -0.000000081 14 6 -0.000000013 0.000001099 -0.000002853 15 6 0.000000143 -0.000001109 -0.000001628 16 6 0.000000200 -0.000000751 -0.000000481 17 6 -0.000000124 0.000001959 0.000000521 18 6 0.000000246 -0.000001240 -0.000001438 19 6 0.000000137 -0.000000495 -0.000000403 20 6 -0.000000286 0.000002365 0.000000220 21 6 0.000000303 -0.000002200 0.000003818 22 6 0.000000381 -0.000002806 -0.000001831 23 6 -0.000000128 0.000001112 -0.000000147 24 6 0.000000091 -0.000000446 -0.000001153 25 6 -0.000000120 0.000000176 0.000004979 26 6 0.000000262 -0.000001342 -0.000001280 27 6 -0.000000093 0.000001249 -0.000000823 28 6 0.000000132 -0.000000595 -0.000001025 29 6 -0.000000166 0.000001972 -0.000000442 30 6 -0.000000091 0.000001065 -0.000000564 31 6 -0.000000314 0.000001783 -0.000000221 32 1 0.000000278 -0.000001338 -0.000002165 33 1 0.000000074 -0.000001501 0.000001438 34 1 0.000000313 -0.000002474 0.000000844 35 1 -0.000000154 0.000002061 -0.000002462 36 1 -0.000000056 0.000001580 -0.000002903 37 1 0.000000072 0.000000720 -0.000004111 38 1 -0.000000226 0.000001519 0.000001752 39 1 -0.000000406 0.000002932 0.000000641 40 1 0.000000183 -0.000001458 -0.000000819 41 1 -0.000000465 0.000003573 0.000000511 42 1 0.000000219 -0.000003017 0.000003472 43 1 0.000000509 -0.000003820 -0.000002003 44 1 -0.000000398 0.000001233 0.000006064 45 1 0.000000430 -0.000002615 -0.000001608 46 1 -0.000000219 0.000001913 -0.000000647 47 1 0.000000176 -0.000001325 -0.000001089 48 1 -0.000000400 0.000003263 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 DE= 6.68D-11 DEPred=-3.27D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00219 0.00302 0.00334 0.00465 Eigenvalues --- 0.00545 0.00988 0.01230 0.01395 0.01497 Eigenvalues --- 0.01800 0.01828 0.01927 0.02062 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02165 0.02174 Eigenvalues --- 0.02187 0.02190 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02729 0.02966 0.03677 0.03845 Eigenvalues --- 0.04772 0.04907 0.05242 0.05591 0.05628 Eigenvalues --- 0.05675 0.05891 0.06099 0.06240 0.06691 Eigenvalues --- 0.07274 0.07991 0.08849 0.09349 0.12357 Eigenvalues --- 0.13948 0.14849 0.15347 0.15930 0.15999 Eigenvalues --- 0.16002 0.16005 0.16010 0.16019 0.16032 Eigenvalues --- 0.16059 0.16106 0.16266 0.16507 0.17439 Eigenvalues --- 0.18067 0.18498 0.19815 0.21268 0.22003 Eigenvalues --- 0.22485 0.22773 0.23237 0.23734 0.24054 Eigenvalues --- 0.24137 0.24434 0.24738 0.24961 0.25018 Eigenvalues --- 0.25273 0.25768 0.25886 0.26429 0.26674 Eigenvalues --- 0.28092 0.28646 0.29336 0.30875 0.31637 Eigenvalues --- 0.32506 0.32935 0.33978 0.34440 0.34469 Eigenvalues --- 0.34530 0.34537 0.34789 0.35013 0.35295 Eigenvalues --- 0.35400 0.35419 0.35472 0.35506 0.35544 Eigenvalues --- 0.35572 0.35622 0.35889 0.36073 0.36182 Eigenvalues --- 0.38698 0.41150 0.41893 0.42011 0.42452 Eigenvalues --- 0.42846 0.43600 0.44200 0.45433 0.45882 Eigenvalues --- 0.46609 0.47002 0.47283 0.47518 0.47681 Eigenvalues --- 0.47739 0.48664 0.49862 0.51953 0.52367 Eigenvalues --- 0.53201 0.54347 0.55412 0.57076 0.61590 Eigenvalues --- 0.62941 0.65267 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.03625513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.91397949D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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-0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.530880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714667 2.562749 2 9 0 -3.569174 -1.142522 1.732019 3 9 0 -7.010381 -1.112127 -1.438039 4 8 0 -0.873537 0.290069 -1.258577 5 7 0 -2.130557 2.040718 0.730562 6 7 0 1.550236 -1.017782 0.229935 7 7 0 -1.823207 2.743066 -0.382377 8 7 0 -3.484584 3.761602 0.750864 9 7 0 8.660763 0.930101 -1.670608 10 6 0 -1.561271 -0.209892 -0.138843 11 6 0 -0.886741 -1.562347 0.256216 12 6 0 -1.438029 0.801595 1.025508 13 6 0 -3.038200 -0.457640 -0.476216 14 6 0 -0.805335 -2.513828 -0.940656 15 6 0 0.478390 -1.383430 0.866263 16 6 0 -3.968977 -0.907374 0.461941 17 6 0 -3.519364 -0.242642 -1.770085 18 6 0 2.652131 -0.968642 1.055294 19 6 0 -5.304183 -1.134732 0.170910 20 6 0 -4.851019 -0.456740 -2.113540 21 6 0 -3.121975 2.659725 1.390078 22 6 0 2.404188 -1.316170 2.361069 23 6 0 -5.722443 -0.899759 -1.130613 24 6 0 3.948816 -0.565555 0.491502 25 6 0 -2.665504 3.762676 -0.326720 26 6 0 5.113873 -0.523016 1.273441 27 6 0 4.033641 -0.211704 -0.863714 28 6 0 6.325790 -0.139635 0.723550 29 6 0 5.240612 0.173307 -1.425496 30 6 0 6.396684 0.211788 -0.633151 31 6 0 7.644523 0.607674 -1.204989 32 1 0 -1.527090 -2.012028 1.021004 33 1 0 -0.380020 1.026581 1.182313 34 1 0 -1.859191 0.401363 1.947540 35 1 0 -0.152171 -2.100683 -1.710657 36 1 0 -1.796857 -2.678072 -1.370192 37 1 0 -0.403984 -3.479844 -0.623436 38 1 0 -1.072150 1.245346 -1.315321 39 1 0 -2.815611 0.095439 -2.522214 40 1 0 -5.989093 -1.482414 0.935017 41 1 0 -5.210905 -0.286347 -3.121925 42 1 0 -3.535378 2.283093 2.315347 43 1 0 3.087300 -1.361164 3.197142 44 1 0 -2.679792 4.528959 -1.089759 45 1 0 5.081093 -0.792567 2.323781 46 1 0 3.135099 -0.243009 -1.469338 47 1 0 7.219507 -0.110957 1.337621 48 1 0 5.294202 0.445004 -2.474423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076015 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722109 3.130625 4.811787 7 N 5.930778 4.755720 6.548566 2.772507 1.351440 8 N 7.156580 5.002025 6.401233 4.786122 2.189804 9 N 9.352698 12.862542 15.805363 9.564637 11.110881 10 C 3.861572 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392951 3.841115 12 C 3.672685 2.969938 6.386118 2.407770 1.449832 13 C 5.017674 2.372193 4.139042 2.420109 2.919234 14 C 3.916140 4.081970 6.380811 2.822688 5.029222 15 C 1.749959 4.146124 7.839968 3.023781 4.306949 16 C 5.229510 1.352122 3.591934 3.738422 3.484708 17 C 6.259422 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260417 9.980051 4.400987 5.660018 19 C 6.536681 2.333962 2.345280 4.868687 4.524223 20 C 7.405267 4.111173 2.355563 4.136308 4.661236 21 C 5.959368 3.843695 6.111040 4.205487 1.342028 22 C 1.711998 6.008903 10.154258 5.140556 5.872918 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141179 5.200958 6.618806 25 C 7.072910 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717189 12.437713 6.551435 7.703844 27 C 4.977164 8.087463 11.095541 4.948544 6.753700 28 C 6.077530 9.996655 13.545171 7.479557 8.732915 29 C 6.294673 9.450590 12.318252 6.117542 7.903794 30 C 6.767082 10.331821 13.496295 7.297493 8.827148 31 C 8.191656 11.723319 14.757311 8.524147 10.067381 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271134 3.895881 7.443252 2.596912 2.072905 34 H 3.416378 2.313887 6.347248 3.356052 2.059650 35 H 4.384926 4.944290 6.934450 2.537803 5.198535 36 H 4.784366 3.888796 5.444044 3.110440 5.176051 37 H 3.821349 4.585812 7.064994 3.851770 5.940621 38 H 5.208330 4.606878 6.390252 0.977354 2.436900 39 H 6.469732 4.494320 4.497749 2.325148 3.851489 40 H 6.938206 2.570359 2.609891 5.841444 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866890 3.475091 6.139306 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186132 6.699466 44 H 8.006077 6.396806 7.120193 4.610775 3.131544 45 H 4.433167 8.677544 12.667168 7.032994 7.910357 46 H 4.909702 7.483655 10.182686 4.049414 6.146715 47 H 6.775564 10.845060 14.532595 8.508726 9.613632 48 H 7.118543 9.938503 12.445943 6.288346 8.242893 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717276 12.703951 0.000000 10 C 3.235762 2.974539 4.501497 10.398840 0.000000 11 C 2.497218 4.452118 5.944569 10.053844 1.562113 12 C 3.587868 2.428952 3.609079 10.453284 1.547258 13 C 4.676126 3.424841 4.416672 11.841374 1.535096 14 C 3.026078 5.383556 7.029981 10.099529 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525190 4.317744 4.702919 12.939644 2.577686 17 C 5.504703 3.703666 4.731846 12.236858 2.548755 18 C 1.377609 5.989351 7.754170 6.865816 4.444595 19 C 6.855670 5.240290 5.255604 14.236376 3.867901 20 C 6.839788 4.733215 5.278860 13.589987 3.844841 21 C 6.058015 2.198941 1.324467 12.296028 3.606674 22 C 2.315168 6.471071 7.940665 7.774630 4.816459 23 C 7.399789 5.388328 5.502387 14.509190 4.332998 24 C 2.454815 6.710208 8.605057 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752184 4.127460 26 C 3.746093 7.844240 9.621044 4.833157 6.830091 27 C 2.830747 6.577615 8.655503 4.833741 5.641674 28 C 4.880647 8.714310 10.557643 3.511186 7.934380 29 C 4.216400 7.588762 9.682017 3.511445 6.933105 30 C 5.073936 8.604468 10.590379 2.591977 7.984435 31 C 6.468497 9.740354 11.731566 1.163402 9.303318 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968557 2.734477 4.159904 9.480729 2.160943 34 H 4.072878 3.303540 3.919839 11.137324 2.194399 35 H 2.799421 5.293260 7.178471 9.319606 2.833947 36 H 4.064480 5.510464 6.986895 11.066660 2.768326 37 H 3.257140 6.387247 7.988576 10.134782 3.502389 38 H 3.792950 1.917717 4.052222 9.744496 1.934181 39 H 5.279602 3.545942 4.959972 11.538156 2.710545 40 H 7.586468 6.078224 5.814308 15.074077 4.730549 41 H 7.581754 5.306502 5.862130 14.000330 4.714282 42 H 6.411567 3.228129 2.153178 12.902103 4.016855 43 H 3.359286 7.332853 8.684276 7.746507 5.836389 44 H 7.099371 2.103221 2.150446 11.912067 4.961052 45 H 4.111188 8.215433 9.827784 5.633539 7.108096 46 H 2.449407 5.889221 8.049000 5.652403 4.881312 47 H 5.847216 9.637143 11.398182 3.494347 8.904594 48 H 4.844644 7.766290 9.923174 3.495020 7.271956 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749064 4.804740 2.442773 4.687732 6.175806 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585988 6.197326 4.757815 2.438784 23 C 5.074084 5.089171 2.798010 5.178731 6.532364 24 C 4.942830 5.583222 7.054539 5.333741 3.585140 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174328 6.689057 8.337978 6.625902 4.732210 27 C 5.223853 5.876658 7.086719 5.359233 4.123781 28 C 7.366350 7.826492 9.445892 7.698007 5.979923 29 C 6.586738 7.141878 8.356912 6.633946 5.509479 30 C 7.548961 8.030053 9.459905 7.706660 6.310243 31 C 8.923372 9.354436 10.760417 9.011866 7.720624 32 H 1.094149 2.815037 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092845 3.427755 5.608326 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465540 7.199421 5.796776 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362580 6.835629 8.595061 6.947612 4.863985 46 H 4.570928 5.313093 6.256355 4.578552 3.716678 47 H 8.305855 8.711091 10.422608 8.681153 6.876338 48 H 7.049107 7.596026 8.616062 6.950646 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309093 6.827695 4.543820 4.997727 22 C 6.662659 7.301189 1.373790 8.015528 8.567308 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809787 1.470284 9.276030 9.177973 25 C 4.912269 4.342229 7.250695 5.585236 5.076678 26 C 9.127125 9.158299 2.511244 10.494077 10.524975 27 C 8.141450 7.607256 2.482764 9.440200 8.975483 28 C 10.326668 10.156568 3.780619 11.685542 11.535627 29 C 9.462918 8.776613 3.762793 10.744868 10.134663 30 C 10.483257 9.991353 4.273867 11.805503 11.364387 31 C 11.829936 11.210474 5.702423 13.137657 12.573663 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893267 4.122094 4.798442 4.169409 5.116614 35 H 4.551063 3.846276 4.098306 5.569253 4.994400 36 H 3.348161 3.009694 5.347768 4.130160 3.848998 37 H 4.528225 4.636796 4.296988 5.490217 5.579937 38 H 4.022992 2.899961 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102590 4.405543 5.371464 43 H 7.581444 8.341010 2.220576 8.923359 9.593656 44 H 5.798576 4.892433 7.953255 6.368210 5.533493 45 H 9.240313 9.540965 2.745891 10.611591 10.883448 46 H 7.391827 6.661255 2.670875 8.643324 8.014908 47 H 11.250923 11.180274 4.655777 12.619514 12.558968 48 H 9.811098 8.868365 4.630102 11.037169 10.191609 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823424 2.538618 9.812044 0.000000 25 C 2.090996 7.662941 5.632887 7.946843 0.000000 26 C 8.830212 3.025627 11.106176 1.403779 9.024765 27 C 8.032903 3.778119 9.783958 1.403216 7.807856 28 C 9.876282 4.409610 12.213747 2.425955 9.857711 29 C 9.167476 4.960032 11.019392 2.426837 8.752003 30 C 10.034477 5.219198 12.180158 2.803776 9.737863 31 C 11.263337 6.624126 13.451902 4.232350 10.817673 32 H 4.950268 4.211287 4.844336 5.688427 6.038175 33 H 3.198225 3.824887 6.132038 4.663791 3.871284 34 H 2.646806 4.614903 5.108098 6.065306 4.137732 35 H 6.410599 4.871282 5.727704 4.901451 6.527718 36 H 6.153625 5.781510 4.316250 6.398546 6.582295 37 H 7.009709 4.634068 5.932965 5.355655 7.593195 38 H 3.677151 5.671166 5.124531 5.635075 3.138959 39 H 4.687798 7.285973 3.372928 7.434842 4.276839 40 H 5.058138 8.515189 2.162733 9.989964 6.336338 41 H 5.779372 9.439990 2.145523 9.850650 5.539568 42 H 1.081145 6.945159 5.175755 8.213061 3.150613 43 H 7.614993 1.080595 9.826186 2.948847 8.471487 44 H 3.136743 8.480601 6.223373 8.508402 1.081491 45 H 8.948768 2.727887 11.342870 2.165832 9.369373 46 H 7.466800 4.044493 8.888313 2.147339 7.141294 47 H 10.706339 5.068262 13.198805 3.408811 10.746558 48 H 9.522153 5.902194 11.179476 3.409985 8.886872 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141258 8.078493 7.520828 8.394509 33 H 5.708977 5.019958 6.821907 6.254619 7.062826 34 H 7.066294 6.557780 8.293657 7.863625 8.651901 35 H 6.255006 4.669751 7.192708 5.859562 7.028232 36 H 7.706572 6.350921 8.763835 7.593379 8.719440 37 H 6.541232 5.516429 7.632904 6.771284 7.738044 38 H 6.935104 5.328794 7.797736 6.404091 7.570804 39 H 8.812843 7.053879 9.703373 8.130903 9.404705 40 H 11.149477 10.261839 12.389678 11.593952 12.599085 41 H 11.223917 9.516655 12.161601 10.598272 11.881846 42 H 9.152560 8.580238 10.278427 9.770523 10.565501 43 H 2.917210 4.325202 4.254246 5.325425 5.300693 44 H 9.583756 8.221628 10.304580 9.045288 10.061256 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382600 3.251912 0.000000 34 H 10.015068 2.606381 1.778881 0.000000 35 H 8.269180 3.059450 4.266260 4.749375 0.000000 36 H 9.998153 2.496839 4.716689 4.527047 1.776031 37 H 9.045688 2.473870 4.854809 4.877635 1.774132 38 H 8.740663 4.034336 2.600976 3.460925 3.492644 39 H 10.555182 4.319271 4.530193 4.581161 3.546194 40 H 13.957922 4.494148 6.149627 4.650797 6.438284 41 H 13.028275 5.806233 6.602098 6.116078 5.556463 42 H 11.840185 4.914938 3.580345 2.546722 6.846334 43 H 6.635010 5.143130 4.667244 5.397757 5.926850 44 H 11.044511 6.969115 4.766332 5.189953 7.122256 45 H 4.580836 6.844880 5.868219 7.052274 6.736090 46 H 4.596569 5.573799 4.582486 6.085492 3.783561 47 H 2.676179 8.956409 7.685761 9.113574 8.221475 48 H 2.676178 8.048916 6.775452 8.409917 6.060268 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171337 4.712107 2.412164 0.000000 40 H 4.931372 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300572 42 H 6.420187 7.187039 4.508454 5.357788 4.701603 43 H 6.815407 5.592378 6.667626 8.347280 9.354829 44 H 7.266327 8.338926 3.662992 4.661167 7.154564 45 H 8.031610 6.781859 7.433609 9.307532 11.178264 46 H 5.501232 4.870088 4.465407 6.052606 9.516718 47 H 9.757927 8.562287 8.810745 10.753814 13.285710 48 H 7.826625 7.162396 6.520315 8.117484 11.943700 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485516 7.610390 0.000000 44 H 5.807185 4.167815 9.291416 0.000000 45 H 11.654921 9.148952 2.249728 10.010106 0.000000 46 H 8.508155 8.074670 4.798812 7.531847 4.298448 47 H 13.207326 11.061418 4.700635 11.198978 2.451513 48 H 10.550423 10.211853 6.348174 9.065350 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112243414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1640 1443. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000000444 -0.000003066 -0.000002033 2 9 0.000000325 -0.000002326 -0.000000722 3 9 -0.000000176 0.000001421 -0.000000223 4 8 -0.000000267 0.000001543 0.000000641 5 7 -0.000000089 -0.000000892 0.000002905 6 7 -0.000000020 -0.000000308 -0.000001360 7 7 -0.000000273 0.000000323 0.000003752 8 7 -0.000000186 -0.000001240 0.000005250 9 7 -0.000000321 0.000002430 -0.000000005 10 6 0.000000008 0.000000064 0.000000036 11 6 0.000000173 -0.000000421 -0.000001699 12 6 0.000000101 -0.000001370 0.000001274 13 6 -0.000000035 0.000000410 0.000000090 14 6 -0.000000043 0.000001110 -0.000002812 15 6 0.000000234 -0.000001046 -0.000001760 16 6 0.000000206 -0.000000727 -0.000000502 17 6 -0.000000249 0.000001997 0.000000346 18 6 0.000000250 -0.000001051 -0.000001424 19 6 -0.000000021 -0.000000489 -0.000000559 20 6 -0.000000247 0.000002357 0.000000245 21 6 0.000000180 -0.000001907 0.000003933 22 6 0.000000422 -0.000002924 -0.000001879 23 6 -0.000000120 0.000001057 -0.000000051 24 6 0.000000088 -0.000000444 -0.000001185 25 6 -0.000000021 0.000000328 0.000005085 26 6 0.000000189 -0.000001350 -0.000001281 27 6 -0.000000104 0.000001201 -0.000000681 28 6 0.000000135 -0.000000575 -0.000001158 29 6 -0.000000164 0.000001991 -0.000000403 30 6 -0.000000096 0.000001045 -0.000000528 31 6 -0.000000220 0.000001804 -0.000000276 32 1 0.000000230 -0.000001372 -0.000002114 33 1 0.000000132 -0.000001502 0.000001426 34 1 0.000000257 -0.000002518 0.000000887 35 1 -0.000000164 0.000002069 -0.000002430 36 1 -0.000000088 0.000001558 -0.000002928 37 1 0.000000081 0.000000711 -0.000004112 38 1 -0.000000247 0.000001506 0.000001832 39 1 -0.000000397 0.000002944 0.000000637 40 1 0.000000224 -0.000001451 -0.000000816 41 1 -0.000000445 0.000003564 0.000000545 42 1 0.000000232 -0.000003027 0.000003431 43 1 0.000000585 -0.000003817 -0.000002011 44 1 -0.000000397 0.000001202 0.000006084 45 1 0.000000312 -0.000002684 -0.000001596 46 1 -0.000000227 0.000001945 -0.000000659 47 1 0.000000197 -0.000001331 -0.000001091 48 1 -0.000000390 0.000003258 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001646 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 0.000000031 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 20 21 22 23 24 25 26 27 80 DE= -6.91D-11 DEPred=-1.53D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00214 0.00307 0.00339 0.00471 Eigenvalues --- 0.00543 0.00988 0.01235 0.01392 0.01497 Eigenvalues --- 0.01800 0.01826 0.01926 0.02062 0.02063 Eigenvalues --- 0.02128 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02735 0.02964 0.03724 0.03842 Eigenvalues --- 0.04766 0.04902 0.05249 0.05593 0.05628 Eigenvalues --- 0.05674 0.05886 0.06098 0.06256 0.06702 Eigenvalues --- 0.07294 0.07965 0.08857 0.09354 0.12351 Eigenvalues --- 0.14017 0.14844 0.15386 0.15935 0.15999 Eigenvalues --- 0.16002 0.16005 0.16010 0.16018 0.16033 Eigenvalues --- 0.16062 0.16106 0.16285 0.16484 0.17439 Eigenvalues --- 0.18084 0.18485 0.19806 0.21333 0.22036 Eigenvalues --- 0.22495 0.22779 0.23197 0.23711 0.24050 Eigenvalues --- 0.24137 0.24433 0.24742 0.24961 0.25020 Eigenvalues --- 0.25278 0.25765 0.25887 0.26434 0.26665 Eigenvalues --- 0.28098 0.28649 0.29330 0.30908 0.31671 Eigenvalues --- 0.32452 0.32934 0.33976 0.34441 0.34475 Eigenvalues --- 0.34536 0.34541 0.34789 0.34976 0.35306 Eigenvalues --- 0.35400 0.35422 0.35473 0.35501 0.35550 Eigenvalues --- 0.35567 0.35625 0.35882 0.36081 0.36168 Eigenvalues --- 0.38724 0.41124 0.41914 0.42059 0.42457 Eigenvalues --- 0.42876 0.43603 0.44207 0.45619 0.45878 Eigenvalues --- 0.46610 0.46982 0.47283 0.47532 0.47675 Eigenvalues --- 0.47742 0.48674 0.49906 0.51945 0.52327 Eigenvalues --- 0.53155 0.54447 0.55379 0.57088 0.61554 Eigenvalues --- 0.62975 0.65218 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.25833189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56391 0.43609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.179230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714673 2.562755 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010382 -1.112130 -1.438030 4 8 0 -0.873536 0.290055 -1.258583 5 7 0 -2.130550 2.040721 0.730545 6 7 0 1.550234 -1.017784 0.229941 7 7 0 -1.823199 2.743061 -0.382399 8 7 0 -3.484573 3.761608 0.750835 9 7 0 8.660751 0.930132 -1.670603 10 6 0 -1.561270 -0.209897 -0.138845 11 6 0 -0.886743 -1.562350 0.256223 12 6 0 -1.438025 0.801599 1.025499 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805338 -2.513840 -0.940642 15 6 0 0.478389 -1.383433 0.866270 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519364 -0.242655 -1.770085 18 6 0 2.652130 -0.968647 1.055299 19 6 0 -5.304183 -1.134725 0.170918 20 6 0 -4.851019 -0.456752 -2.113537 21 6 0 -3.121966 2.659735 1.390057 22 6 0 2.404189 -1.316178 2.361073 23 6 0 -5.722444 -0.899762 -1.130606 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665494 3.762673 -0.326750 26 6 0 5.113884 -0.523076 1.273429 27 6 0 4.033623 -0.211640 -0.863693 28 6 0 6.325798 -0.139688 0.723538 29 6 0 5.240592 0.173380 -1.425476 30 6 0 6.396677 0.211802 -0.633146 31 6 0 7.644513 0.607697 -1.204984 32 1 0 -1.527092 -2.012025 1.021015 33 1 0 -0.380015 1.026583 1.182302 34 1 0 -1.859187 0.401375 1.947534 35 1 0 -0.152174 -2.100701 -1.710646 36 1 0 -1.796861 -2.678085 -1.370176 37 1 0 -0.403988 -3.479854 -0.623416 38 1 0 -1.072146 1.245332 -1.315332 39 1 0 -2.815610 0.095419 -2.522217 40 1 0 -5.989094 -1.482399 0.935028 41 1 0 -5.210906 -0.286367 -3.121923 42 1 0 -3.535369 2.283112 2.315329 43 1 0 3.087301 -1.361169 3.197147 44 1 0 -2.679780 4.528950 -1.089794 45 1 0 5.081116 -0.792685 2.323754 46 1 0 3.135071 -0.242899 -1.469305 47 1 0 7.219526 -0.111057 1.337596 48 1 0 5.294170 0.445129 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076027 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811780 7 N 5.930790 4.755719 6.548566 2.772506 1.351440 8 N 7.156592 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862534 15.805357 9.564626 11.110854 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618798 25 C 7.072922 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437717 6.551447 7.703869 27 C 4.977163 8.087447 11.095530 4.948519 6.753648 28 C 6.077530 9.996658 13.545173 7.479565 8.732930 29 C 6.294673 9.450574 12.318241 6.117518 7.903741 30 C 6.767082 10.331814 13.496290 7.297485 8.827128 31 C 8.191656 11.723311 14.757305 8.524137 10.067357 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347248 3.356052 2.059650 35 H 4.384923 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888798 5.444045 3.110441 5.176052 37 H 3.821340 4.585815 7.064995 3.851770 5.940621 38 H 5.208338 4.606877 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186137 6.699474 44 H 8.006089 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677559 12.667178 7.033018 7.910413 46 H 4.909700 7.483630 10.182669 4.049367 6.146627 47 H 6.775565 10.845068 14.532602 8.508741 9.613666 48 H 7.118542 9.938480 12.445927 6.288309 8.242814 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961551 2.254290 0.000000 9 N 7.613534 10.717247 12.703916 0.000000 10 C 3.235759 2.974539 4.501497 10.398829 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587862 2.428952 3.609079 10.453265 1.547258 13 C 4.676124 3.424841 4.416671 11.841365 1.535096 14 C 3.026081 5.383556 7.029981 10.099535 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939636 2.577686 17 C 5.504702 3.703666 4.731846 12.236850 2.548755 18 C 1.377609 5.989350 7.754168 6.865816 4.444594 19 C 6.855668 5.240290 5.255603 14.236369 3.867901 20 C 6.839787 4.733216 5.278860 13.589980 3.844840 21 C 6.058008 2.198941 1.324467 12.295998 3.606674 22 C 2.315168 6.471079 7.940673 7.774630 4.816463 23 C 7.399787 5.388328 5.502387 14.509183 4.332998 24 C 2.454815 6.710200 8.605047 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752150 4.127460 26 C 3.746092 7.844268 9.621075 4.833156 6.830101 27 C 2.830747 6.577557 8.655441 4.833741 5.641652 28 C 4.880646 8.714327 10.557662 3.511186 7.934386 29 C 4.216399 7.588703 9.681953 3.511445 6.933084 30 C 5.073935 8.604446 10.590355 2.591977 7.984427 31 C 6.468496 9.740328 11.731535 1.163402 9.303308 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968549 2.734477 4.159905 9.480707 2.160943 34 H 4.072872 3.303540 3.919839 11.137306 2.194398 35 H 2.799425 5.293258 7.178470 9.319613 2.833946 36 H 4.064482 5.510464 6.986895 11.066667 2.768327 37 H 3.257144 6.387246 7.988576 10.134795 3.502390 38 H 3.792946 1.917716 4.052221 9.744478 1.934181 39 H 5.279601 3.545943 4.959972 11.538148 2.710545 40 H 7.586466 6.078224 5.814307 15.074069 4.730549 41 H 7.581753 5.306503 5.862131 14.000323 4.714281 42 H 6.411560 3.228129 2.153177 12.902075 4.016855 43 H 3.359286 7.332862 8.684286 7.746507 5.836393 44 H 7.099365 2.103221 2.150446 11.912031 4.961052 45 H 4.111187 8.215493 9.827853 5.633539 7.108117 46 H 2.449407 5.889122 8.048899 5.652403 4.881273 47 H 5.847215 9.637180 11.398226 3.494347 8.904606 48 H 4.844644 7.766199 9.923075 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585995 6.197328 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583215 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689076 8.337985 6.625891 4.732209 27 C 5.223852 5.876617 7.086701 5.359253 4.123780 28 C 7.366349 7.826503 9.445896 7.697999 5.979922 29 C 6.586737 7.141839 8.356894 6.633965 5.509478 30 C 7.548960 8.030038 9.459898 7.706665 6.310242 31 C 8.923371 9.354418 10.760409 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465546 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835672 8.595078 6.947589 4.863985 46 H 4.570928 5.313024 6.256326 4.578589 3.716677 47 H 8.305854 8.711115 10.422618 8.681139 6.876337 48 H 7.049106 7.595968 8.616036 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827693 4.543820 4.997728 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925220 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342230 7.250694 5.585236 5.076680 26 C 9.127132 9.158306 2.511244 10.494082 10.524981 27 C 8.141435 7.607241 2.482764 9.440187 8.975470 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462903 8.776598 3.762793 10.744854 10.134649 30 C 10.483250 9.991347 4.273867 11.805498 11.364382 31 C 11.829929 11.210467 5.702423 13.137651 12.573657 32 H 2.737814 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220675 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102587 4.405543 5.371465 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953255 6.368211 5.533494 45 H 9.240328 9.540980 2.745891 10.611604 10.883461 46 H 7.391802 6.661228 2.670874 8.643303 8.014886 47 H 11.250931 11.180284 4.655777 12.619521 12.558976 48 H 9.811075 8.868341 4.630101 11.037150 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823415 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632888 7.946834 0.000000 26 C 8.830238 3.025628 11.106181 1.403779 9.024795 27 C 8.032847 3.778118 9.783946 1.403216 7.807793 28 C 9.876298 4.409611 12.213750 2.425955 9.857730 29 C 9.167419 4.960032 11.019380 2.426837 8.751937 30 C 10.034455 5.219198 12.180153 2.803776 9.737838 31 C 11.263310 6.624126 13.451895 4.232350 10.817643 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824895 6.132038 4.663782 3.871284 34 H 2.646806 4.614908 5.108097 6.065299 4.137732 35 H 6.410598 4.871280 5.727705 4.901453 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634062 5.932966 5.355658 7.593195 38 H 3.677150 5.671173 5.124531 5.635071 3.138958 39 H 4.687799 7.285976 3.372928 7.434841 4.276840 40 H 5.058137 8.515189 2.162733 9.989961 6.336338 41 H 5.779373 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945166 5.175756 8.213053 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471497 44 H 3.136743 8.480610 6.223374 8.508394 1.081491 45 H 8.948830 2.727889 11.342882 2.165832 9.369441 46 H 7.466709 4.044492 8.888293 2.147339 7.141189 47 H 10.706376 5.068263 13.198812 3.408811 10.746601 48 H 9.522067 5.902193 11.179457 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708999 5.019909 6.821919 6.254573 7.062809 34 H 7.066310 6.557744 8.293666 7.863590 8.651886 35 H 6.254995 4.669773 7.192701 5.859581 7.028238 36 H 7.706562 6.350939 8.763828 7.593396 8.719445 37 H 6.541213 5.516462 7.632890 6.771315 7.738053 38 H 6.935122 5.328755 7.797747 6.404052 7.570791 39 H 8.812851 7.053863 9.703379 8.130887 9.404699 40 H 11.149481 10.261827 12.389680 11.593940 12.599079 41 H 11.223922 9.516644 12.161605 10.598260 11.881842 42 H 9.152585 8.580187 10.278442 9.770470 10.565480 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583788 8.221563 10.304601 9.045218 10.061231 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382580 3.251913 0.000000 34 H 10.015051 2.606381 1.778881 0.000000 35 H 8.269186 3.059450 4.266258 4.749374 0.000000 36 H 9.998159 2.496839 4.716689 4.527047 1.776031 37 H 9.045699 2.473871 4.854808 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319270 4.530194 4.581161 3.546192 40 H 13.957915 4.494147 6.149626 4.650796 6.438285 41 H 13.028269 5.806231 6.602098 6.116078 5.556463 42 H 11.840159 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667252 5.397763 5.926849 44 H 11.044479 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868271 7.052314 6.736068 46 H 4.596569 5.573802 4.582404 6.085433 3.783603 47 H 2.676179 8.956407 7.685789 9.113596 8.221461 48 H 2.676178 8.048918 6.775385 8.409865 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420189 7.187040 4.508454 5.357789 4.701603 43 H 6.815405 5.592372 6.667632 8.347283 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031589 6.781818 7.433647 9.307549 11.178274 46 H 5.501264 4.870148 4.465335 6.052577 9.516699 47 H 9.757914 8.562261 8.810769 10.753825 13.285717 48 H 7.826651 7.162444 6.520255 8.117458 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807187 4.167815 9.291426 0.000000 45 H 11.654934 9.149012 2.249731 10.010176 0.000000 46 H 8.508135 8.074587 4.798810 7.531737 4.298448 47 H 13.207334 11.061454 4.700637 11.199024 2.451514 48 H 10.550403 10.211774 6.348173 9.065240 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115688022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003160 -0.000002003 2 9 0.000000345 -0.000002339 -0.000000684 3 9 -0.000000025 0.000001436 -0.000000179 4 8 -0.000000173 0.000001415 0.000000566 5 7 0.000000067 -0.000001245 0.000003050 6 7 0.000000261 -0.000000173 -0.000001369 7 7 -0.000000059 0.000000516 0.000003481 8 7 0.000000141 -0.000001284 0.000005164 9 7 -0.000000274 0.000002436 -0.000000032 10 6 0.000000123 0.000000112 0.000000034 11 6 0.000000097 -0.000000419 -0.000001716 12 6 0.000000149 -0.000001457 0.000001298 13 6 0.000000107 0.000000456 0.000000111 14 6 -0.000000014 0.000001094 -0.000002856 15 6 0.000000201 -0.000001062 -0.000001653 16 6 -0.000000118 -0.000000848 -0.000000315 17 6 -0.000000429 0.000002010 0.000000074 18 6 0.000000160 -0.000001224 -0.000001488 19 6 0.000000038 -0.000000465 -0.000000611 20 6 -0.000000350 0.000002313 0.000000358 21 6 -0.000000212 -0.000001499 0.000003834 22 6 0.000000421 -0.000002773 -0.000001943 23 6 -0.000000136 0.000001090 -0.000000140 24 6 0.000000088 -0.000000442 -0.000001164 25 6 -0.000000455 0.000000310 0.000005363 26 6 0.000000100 -0.000001354 -0.000001310 27 6 -0.000000166 0.000001173 -0.000000618 28 6 0.000000102 -0.000000644 -0.000000836 29 6 -0.000000369 0.000001954 -0.000000543 30 6 -0.000000124 0.000001041 -0.000000547 31 6 -0.000000052 0.000001872 -0.000000346 32 1 0.000000201 -0.000001355 -0.000002101 33 1 0.000000178 -0.000001493 0.000001429 34 1 0.000000233 -0.000002534 0.000000927 35 1 -0.000000149 0.000002086 -0.000002444 36 1 -0.000000107 0.000001577 -0.000002916 37 1 0.000000067 0.000000728 -0.000004089 38 1 -0.000000296 0.000001582 0.000001852 39 1 -0.000000336 0.000002960 0.000000649 40 1 0.000000237 -0.000001449 -0.000000830 41 1 -0.000000425 0.000003569 0.000000561 42 1 0.000000256 -0.000003083 0.000003451 43 1 0.000000510 -0.000003808 -0.000002045 44 1 -0.000000344 0.000001130 0.000006102 45 1 0.000000374 -0.000002617 -0.000001633 46 1 -0.000000177 0.000001915 -0.000000653 47 1 0.000000228 -0.000001301 -0.000001094 48 1 -0.000000361 0.000003253 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 81 DE= 2.18D-11 DEPred=-7.18D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00048 0.00205 0.00298 0.00326 0.00467 Eigenvalues --- 0.00549 0.00988 0.01230 0.01399 0.01497 Eigenvalues --- 0.01800 0.01841 0.01928 0.02061 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02165 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02731 0.02967 0.03669 0.03849 Eigenvalues --- 0.04771 0.04916 0.05251 0.05589 0.05628 Eigenvalues --- 0.05677 0.05909 0.06108 0.06262 0.06700 Eigenvalues --- 0.07286 0.08027 0.08830 0.09354 0.12355 Eigenvalues --- 0.13713 0.14821 0.15253 0.15928 0.15999 Eigenvalues --- 0.16003 0.16005 0.16012 0.16022 0.16032 Eigenvalues --- 0.16054 0.16106 0.16276 0.16487 0.17446 Eigenvalues --- 0.18080 0.18540 0.19833 0.21201 0.21944 Eigenvalues --- 0.22468 0.22763 0.23264 0.23750 0.24053 Eigenvalues --- 0.24139 0.24424 0.24742 0.24961 0.25019 Eigenvalues --- 0.25280 0.25788 0.25883 0.26400 0.26674 Eigenvalues --- 0.28105 0.28655 0.29340 0.30576 0.31610 Eigenvalues --- 0.32483 0.33011 0.33904 0.34441 0.34464 Eigenvalues --- 0.34531 0.34537 0.34789 0.35017 0.35287 Eigenvalues --- 0.35400 0.35415 0.35471 0.35509 0.35538 Eigenvalues --- 0.35581 0.35624 0.35892 0.36077 0.36242 Eigenvalues --- 0.38652 0.41171 0.41843 0.42000 0.42484 Eigenvalues --- 0.42765 0.43596 0.44181 0.45201 0.45937 Eigenvalues --- 0.46624 0.47014 0.47297 0.47489 0.47682 Eigenvalues --- 0.47717 0.48673 0.49855 0.51846 0.52407 Eigenvalues --- 0.53173 0.54334 0.55512 0.57098 0.61699 Eigenvalues --- 0.62890 0.65505 1.26031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.87898858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23176 0.76824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 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0.00000 -0.72527 D7 1.39720 -0.00000 -0.00000 0.00000 -0.00000 1.39720 D8 3.11389 0.00000 -0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 -0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 -0.00000 -0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 -0.00000 0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 0.00000 -0.00000 -0.00830 D21 -3.12053 -0.00000 -0.00000 0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 0.00000 0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D89 -3.11767 -0.00000 -0.00004 0.00000 -0.00004 -3.11770 D90 0.02428 -0.00000 -0.00004 0.00000 -0.00004 0.02424 D91 0.02306 -0.00000 -0.00004 0.00000 -0.00004 0.02302 D92 -3.11818 -0.00000 -0.00004 0.00000 -0.00004 -3.11822 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00001 0.00000 -0.00001 0.00239 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00001 0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13960 -0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.065525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714656 2.562753 2 9 0 -3.569174 -1.142522 1.732019 3 9 0 -7.010378 -1.112134 -1.438042 4 8 0 -0.873537 0.290073 -1.258575 5 7 0 -2.130563 2.040720 0.730562 6 7 0 1.550237 -1.017780 0.229936 7 7 0 -1.823213 2.743069 -0.382377 8 7 0 -3.484595 3.761599 0.750861 9 7 0 8.660767 0.930091 -1.670611 10 6 0 -1.561271 -0.209890 -0.138842 11 6 0 -0.886740 -1.562343 0.256218 12 6 0 -1.438033 0.801599 1.025509 13 6 0 -3.038200 -0.457640 -0.476216 14 6 0 -0.805333 -2.513826 -0.940652 15 6 0 0.478391 -1.383424 0.866265 16 6 0 -3.968976 -0.907374 0.461940 17 6 0 -3.519362 -0.242643 -1.770086 18 6 0 2.652132 -0.968638 1.055296 19 6 0 -5.304181 -1.134735 0.170908 20 6 0 -4.851017 -0.456743 -2.113541 21 6 0 -3.121984 2.659723 1.390076 22 6 0 2.404190 -1.316162 2.361071 23 6 0 -5.722441 -0.899764 -1.130615 24 6 0 3.948818 -0.565555 0.491501 25 6 0 -2.665513 3.762676 -0.326722 26 6 0 5.113878 -0.523031 1.273437 27 6 0 4.033640 -0.211692 -0.863711 28 6 0 6.325795 -0.139653 0.723545 29 6 0 5.240612 0.173317 -1.425494 30 6 0 6.396687 0.211782 -0.633153 31 6 0 7.644526 0.607666 -1.204991 32 1 0 -1.527088 -2.012024 1.021008 33 1 0 -0.380024 1.026586 1.182315 34 1 0 -1.859195 0.401366 1.947541 35 1 0 -0.152171 -2.100681 -1.710654 36 1 0 -1.796855 -2.678073 -1.370186 37 1 0 -0.403979 -3.479841 -0.623431 38 1 0 -1.072151 1.245349 -1.315319 39 1 0 -2.815609 0.095439 -2.522215 40 1 0 -5.989092 -1.482417 0.935015 41 1 0 -5.210903 -0.286352 -3.121927 42 1 0 -3.535388 2.283091 2.315343 43 1 0 3.087301 -1.361153 3.197145 44 1 0 -2.679801 4.528959 -1.089760 45 1 0 5.081100 -0.792594 2.323773 46 1 0 3.135096 -0.242984 -1.469332 47 1 0 7.219515 -0.110988 1.337613 48 1 0 5.294200 0.445024 -2.474418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611089 4.273458 6.297556 0.000000 5 N 5.076013 3.633944 6.201284 2.932839 0.000000 6 N 2.562360 5.336683 8.722109 3.130627 4.811792 7 N 5.930776 4.755719 6.548565 2.772507 1.351440 8 N 7.156578 5.002022 6.401228 4.786121 2.189804 9 N 9.352697 12.862545 15.805364 9.564640 11.110892 10 C 3.861571 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672683 2.969937 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916142 4.081969 6.380809 2.822689 5.029223 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484706 17 C 6.259422 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260419 9.980051 4.400988 5.660023 19 C 6.536681 2.333962 2.345280 4.868687 4.524221 20 C 7.405267 4.111173 2.355563 4.136309 4.661235 21 C 5.959366 3.843692 6.111036 4.205486 1.342028 22 C 1.711998 6.008905 10.154259 5.140556 5.872921 23 C 7.497773 3.590287 1.341042 4.994393 5.001201 24 C 3.979136 7.641465 11.141179 5.200959 6.618814 25 C 7.072908 5.395923 6.623946 4.017275 2.090252 26 C 4.702432 8.717194 12.437715 6.551439 7.703860 27 C 4.977164 8.087462 11.095539 4.948542 6.753700 28 C 6.077530 9.996659 13.545173 7.479562 8.732931 29 C 6.294673 9.450591 12.318251 6.117541 7.903796 30 C 6.767082 10.331823 13.496296 7.297495 8.827158 31 C 8.191656 11.723322 14.757311 8.524150 10.067392 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271132 3.895881 7.443251 2.596912 2.072905 34 H 3.416377 2.313886 6.347247 3.356052 2.059650 35 H 4.384928 4.944288 6.934446 2.537804 5.198535 36 H 4.784367 3.888793 5.444041 3.110444 5.176051 37 H 3.821351 4.585812 7.064993 3.851771 5.940621 38 H 5.208327 4.606877 6.390252 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851488 40 H 6.938206 2.570359 2.609892 5.841444 5.229009 41 H 8.360955 5.195102 2.599133 4.755743 5.453936 42 H 5.866888 3.475087 6.139301 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186132 6.699469 44 H 8.006075 6.396805 7.120191 4.610775 3.131544 45 H 4.433166 8.677550 12.667170 7.033000 7.910378 46 H 4.909702 7.483653 10.182683 4.049408 6.146707 47 H 6.775564 10.845065 14.532598 8.508732 9.613653 48 H 7.118543 9.938502 12.445941 6.288343 8.242891 6 7 8 9 10 6 N 0.000000 7 N 5.089113 0.000000 8 N 6.961563 2.254290 0.000000 9 N 7.613535 10.717288 12.703967 0.000000 10 C 3.235764 2.974540 4.501496 10.398843 0.000000 11 C 2.497218 4.452119 5.944568 10.053844 1.562113 12 C 3.587873 2.428952 3.609079 10.453292 1.547258 13 C 4.676126 3.424841 4.416669 11.841376 1.535096 14 C 3.026076 5.383558 7.029980 10.099527 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525190 4.317743 4.702915 12.939647 2.577686 17 C 5.504704 3.703666 4.731843 12.236860 2.548755 18 C 1.377609 5.989356 7.754176 6.865816 4.444596 19 C 6.855670 5.240289 5.255600 14.236378 3.867901 20 C 6.839788 4.733215 5.278856 13.589988 3.844840 21 C 6.058020 2.198941 1.324467 12.296042 3.606673 22 C 2.315168 6.471073 7.940669 7.774630 4.816460 23 C 7.399789 5.388327 5.502382 14.509191 4.332998 24 C 2.454815 6.710216 8.605066 5.395752 5.557420 25 C 6.398060 1.323694 1.353544 11.752199 4.127460 26 C 3.746092 7.844256 9.621064 4.833157 6.830096 27 C 2.830748 6.577615 8.655504 4.833741 5.641673 28 C 4.880647 8.714326 10.557664 3.511186 7.934385 29 C 4.216400 7.588764 9.682021 3.511445 6.933105 30 C 5.073936 8.604478 10.590393 2.591977 7.984438 31 C 6.468497 9.740365 11.731581 1.163402 9.303321 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968563 2.734477 4.159905 9.480738 2.160943 34 H 4.072882 3.303541 3.919839 11.137332 2.194398 35 H 2.799421 5.293261 7.178470 9.319605 2.833946 36 H 4.064479 5.510466 6.986893 11.066659 2.768327 37 H 3.257137 6.387248 7.988575 10.134777 3.502390 38 H 3.792952 1.917717 4.052221 9.744501 1.934181 39 H 5.279603 3.545942 4.959969 11.538158 2.710545 40 H 7.586469 6.078224 5.814303 15.074078 4.730549 41 H 7.581753 5.306502 5.862126 14.000331 4.714281 42 H 6.411572 3.228129 2.153178 12.902117 4.016854 43 H 3.359286 7.332855 8.684280 7.746506 5.836390 44 H 7.099376 2.103221 2.150446 11.912083 4.961053 45 H 4.111187 8.215454 9.827810 5.633539 7.108102 46 H 2.449408 5.889211 8.048991 5.652403 4.881307 47 H 5.847216 9.637164 11.398209 3.494347 8.904601 48 H 4.844645 7.766287 9.923172 3.495020 7.271954 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456913 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585991 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583228 7.054541 5.333739 3.585139 25 C 5.644438 3.478967 4.239376 6.575079 6.147333 26 C 6.174327 6.689069 8.337981 6.625897 4.732209 27 C 5.223853 5.876658 7.086717 5.359235 4.123781 28 C 7.366350 7.826504 9.445896 7.698002 5.979922 29 C 6.586738 7.141880 8.356911 6.633948 5.509479 30 C 7.548961 8.030061 9.459907 7.706658 6.310243 31 C 8.923372 9.354444 10.760419 9.011864 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190854 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465542 7.199422 5.796776 3.498558 44 H 6.490816 4.462014 5.036969 7.289492 6.982585 45 H 6.362579 6.835644 8.595066 6.947604 4.863984 46 H 4.570929 5.313086 6.256351 4.578559 3.716678 47 H 8.305854 8.711105 10.422613 8.681146 6.876337 48 H 7.049107 7.596024 8.616060 6.950650 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781933 4.309091 6.827702 4.543816 4.997724 22 C 6.662661 7.301190 1.373789 8.015530 8.567308 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809787 1.470284 9.276031 9.177973 25 C 4.912268 4.342228 7.250700 5.585234 5.076677 26 C 9.127129 9.158302 2.511243 10.494080 10.524977 27 C 8.141449 7.607255 2.482764 9.440199 8.975481 28 C 10.326672 10.156571 3.780618 11.685545 11.535629 29 C 9.462918 8.776612 3.762793 10.744867 10.134661 30 C 10.483259 9.991354 4.273867 11.805505 11.364388 31 C 11.829938 11.210476 5.702423 13.137659 12.573664 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631945 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116614 35 H 4.551060 3.846273 4.098306 5.569250 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848998 37 H 4.528225 4.636796 4.296985 5.490217 5.579936 38 H 4.022992 2.899962 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715127 4.803157 7.102596 4.405538 5.371460 43 H 7.581445 8.341010 2.220576 8.923360 9.593656 44 H 5.798575 4.892432 7.953261 6.368209 5.533492 45 H 9.240318 9.540969 2.745890 10.611595 10.883451 46 H 7.391824 6.661251 2.670875 8.643321 8.014904 47 H 11.250927 11.180278 4.655776 12.619518 12.558971 48 H 9.811096 8.868362 4.630102 11.037168 10.191606 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078012 8.854794 0.000000 24 C 7.823433 2.538618 9.812044 0.000000 25 C 2.090996 7.662944 5.632886 7.946851 0.000000 26 C 8.830230 3.025626 11.106179 1.403779 9.024783 27 C 8.032904 3.778119 9.783956 1.403216 7.807855 28 C 9.876301 4.409609 12.213749 2.425955 9.857731 29 C 9.167479 4.960032 11.019392 2.426837 8.752006 30 C 10.034489 5.219198 12.180159 2.803776 9.737875 31 C 11.263350 6.624126 13.451903 4.232350 10.817687 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824890 6.132038 4.663798 3.871284 34 H 2.646806 4.614906 5.108097 6.065311 4.137731 35 H 6.410598 4.871282 5.727701 4.901450 6.527718 36 H 6.153623 5.781510 4.316248 6.398545 6.582296 37 H 7.009708 4.634066 5.932965 5.355650 7.593196 38 H 3.677150 5.671166 5.124531 5.635078 3.138959 39 H 4.687797 7.285973 3.372928 7.434842 4.276839 40 H 5.058134 8.515190 2.162733 9.989965 6.336336 41 H 5.779369 9.439990 2.145523 9.850650 5.539567 42 H 1.081145 6.945164 5.175751 8.213071 3.150613 43 H 7.614997 1.080595 9.826187 2.948846 8.471489 44 H 3.136743 8.480604 6.223372 8.508411 1.081491 45 H 8.948792 2.727886 11.342873 2.165832 9.369398 46 H 7.466792 4.044493 8.888309 2.147339 7.141284 47 H 10.706363 5.068261 13.198808 3.408811 10.746583 48 H 9.522151 5.902193 11.179474 3.409985 8.886869 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708991 5.019959 6.821920 6.254621 7.062835 34 H 7.066305 6.557780 8.293668 7.863627 8.651907 35 H 6.255002 4.669755 7.192705 5.859564 7.028231 36 H 7.706568 6.350924 8.763831 7.593381 8.719439 37 H 6.541222 5.516430 7.632894 6.771284 7.738038 38 H 6.935112 5.328792 7.797744 6.404090 7.570809 39 H 8.812846 7.053877 9.703376 8.130902 9.404706 40 H 11.149480 10.261838 12.389681 11.593952 12.599087 41 H 11.223918 9.516653 12.161603 10.598271 11.881846 42 H 9.152578 8.580240 10.278446 9.770527 10.565513 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583775 8.221628 10.304601 9.045291 10.061270 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382609 3.251912 0.000000 34 H 10.015075 2.606379 1.778881 0.000000 35 H 8.269179 3.059450 4.266261 4.749375 0.000000 36 H 9.998152 2.496839 4.716691 4.527046 1.776031 37 H 9.045682 2.473871 4.854810 4.877635 1.774132 38 H 8.740668 4.034336 2.600975 3.460924 3.492645 39 H 10.555183 4.319272 4.530193 4.581161 3.546192 40 H 13.957923 4.494147 6.149626 4.650796 6.438281 41 H 13.028275 5.806233 6.602097 6.116077 5.556460 42 H 11.840198 4.914935 3.580346 2.546721 6.846332 43 H 6.635009 5.143131 4.667246 5.397759 5.926852 44 H 11.044526 6.969114 4.766332 5.189953 7.122257 45 H 4.580836 6.844878 5.868238 7.052289 6.736083 46 H 4.596569 5.573800 4.582478 6.085486 3.783569 47 H 2.676179 8.956408 7.685778 9.113588 8.221470 48 H 2.676178 8.048916 6.775450 8.409915 6.060272 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132858 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420184 7.187037 4.508453 5.357786 4.701598 43 H 6.815407 5.592377 6.667625 8.347280 9.354831 44 H 7.266329 8.338927 3.662992 4.661166 7.154562 45 H 8.031602 6.781844 7.433620 9.307536 11.178267 46 H 5.501238 4.870096 4.465398 6.052601 9.516716 47 H 9.757922 8.562274 8.810756 10.753818 13.285714 48 H 7.826629 7.162399 6.520311 8.117481 11.943699 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485516 7.610394 0.000000 44 H 5.807184 4.167815 9.291418 0.000000 45 H 11.654924 9.148976 2.249727 10.010131 0.000000 46 H 8.508151 8.074663 4.798812 7.531835 4.298448 47 H 13.207329 11.061442 4.700634 11.199005 2.451514 48 H 10.550420 10.211852 6.348173 9.065346 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3111339137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3086 2005. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003160 -0.000002149 2 9 0.000000277 -0.000002319 -0.000000793 3 9 -0.000000216 0.000001401 -0.000000224 4 8 -0.000000225 0.000001485 0.000000603 5 7 0.000000069 -0.000001013 0.000002871 6 7 0.000000048 -0.000000183 -0.000001358 7 7 -0.000000291 0.000000301 0.000003948 8 7 -0.000000121 -0.000000947 0.000005229 9 7 -0.000000321 0.000002435 -0.000000011 10 6 -0.000000059 0.000000052 0.000000129 11 6 0.000000096 -0.000000341 -0.000001630 12 6 0.000000089 -0.000001284 0.000001351 13 6 -0.000000115 0.000000397 -0.000000069 14 6 -0.000000018 0.000001097 -0.000002850 15 6 0.000000182 -0.000001105 -0.000001656 16 6 0.000000189 -0.000000762 -0.000000435 17 6 -0.000000180 0.000001970 0.000000451 18 6 0.000000215 -0.000001257 -0.000001490 19 6 0.000000108 -0.000000493 -0.000000430 20 6 -0.000000273 0.000002357 0.000000244 21 6 0.000000218 -0.000002066 0.000003827 22 6 0.000000403 -0.000002784 -0.000001825 23 6 -0.000000123 0.000001109 -0.000000163 24 6 0.000000096 -0.000000439 -0.000001170 25 6 -0.000000185 0.000000236 0.000005040 26 6 0.000000243 -0.000001355 -0.000001276 27 6 -0.000000130 0.000001232 -0.000000748 28 6 0.000000113 -0.000000636 -0.000000963 29 6 -0.000000248 0.000001985 -0.000000463 30 6 -0.000000152 0.000001041 -0.000000538 31 6 -0.000000107 0.000001841 -0.000000316 32 1 0.000000262 -0.000001337 -0.000002150 33 1 0.000000106 -0.000001500 0.000001438 34 1 0.000000287 -0.000002500 0.000000869 35 1 -0.000000150 0.000002070 -0.000002458 36 1 -0.000000071 0.000001579 -0.000002907 37 1 0.000000072 0.000000719 -0.000004104 38 1 -0.000000231 0.000001528 0.000001771 39 1 -0.000000391 0.000002937 0.000000650 40 1 0.000000189 -0.000001459 -0.000000817 41 1 -0.000000461 0.000003565 0.000000528 42 1 0.000000211 -0.000003033 0.000003470 43 1 0.000000539 -0.000003801 -0.000002015 44 1 -0.000000389 0.000001207 0.000006080 45 1 0.000000382 -0.000002653 -0.000001619 46 1 -0.000000212 0.000001939 -0.000000646 47 1 0.000000209 -0.000001338 -0.000001097 48 1 -0.000000388 0.000003282 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001646 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 0.000000029 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 82 DE= 4.00D-11 DEPred=-2.07D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00031 0.00224 0.00322 0.00360 0.00473 Eigenvalues --- 0.00540 0.00988 0.01236 0.01393 0.01497 Eigenvalues --- 0.01800 0.01830 0.01925 0.02063 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02165 0.02175 Eigenvalues --- 0.02187 0.02190 0.02204 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02460 Eigenvalues --- 0.02506 0.02737 0.02969 0.03752 0.03836 Eigenvalues --- 0.04772 0.04901 0.05241 0.05592 0.05627 Eigenvalues --- 0.05674 0.05875 0.06127 0.06280 0.06710 Eigenvalues --- 0.07310 0.07968 0.08879 0.09351 0.12338 Eigenvalues --- 0.14046 0.14864 0.15444 0.15933 0.15999 Eigenvalues --- 0.16002 0.16005 0.16010 0.16018 0.16034 Eigenvalues --- 0.16071 0.16108 0.16290 0.16500 0.17442 Eigenvalues --- 0.18077 0.18465 0.19751 0.21388 0.22086 Eigenvalues --- 0.22516 0.22791 0.23178 0.23690 0.24034 Eigenvalues --- 0.24132 0.24429 0.24743 0.24961 0.25018 Eigenvalues --- 0.25287 0.25765 0.25889 0.26492 0.26658 Eigenvalues --- 0.28117 0.28666 0.29313 0.30928 0.31747 Eigenvalues --- 0.32408 0.32959 0.34047 0.34441 0.34470 Eigenvalues --- 0.34534 0.34542 0.34785 0.34976 0.35314 Eigenvalues --- 0.35400 0.35423 0.35472 0.35499 0.35553 Eigenvalues --- 0.35568 0.35628 0.35881 0.36089 0.36150 Eigenvalues --- 0.38787 0.41148 0.41978 0.42035 0.42440 Eigenvalues --- 0.42891 0.43564 0.44237 0.45736 0.45876 Eigenvalues --- 0.46611 0.46974 0.47294 0.47541 0.47681 Eigenvalues --- 0.47775 0.48697 0.49902 0.52011 0.52387 Eigenvalues --- 0.53217 0.54557 0.55363 0.57113 0.61553 Eigenvalues --- 0.63062 0.65180 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.33173669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61336 0.38664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 0.00000 -0.00000 -0.00000 -0.00000 2.07769 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 -0.00000 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D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.640758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714666 2.562753 2 9 0 -3.569175 -1.142516 1.732023 3 9 0 -7.010380 -1.112130 -1.438036 4 8 0 -0.873536 0.290064 -1.258579 5 7 0 -2.130556 2.040720 0.730554 6 7 0 1.550235 -1.017782 0.229938 7 7 0 -1.823204 2.743065 -0.382387 8 7 0 -3.484582 3.761604 0.750849 9 7 0 8.660758 0.930112 -1.670607 10 6 0 -1.561271 -0.209894 -0.138843 11 6 0 -0.886741 -1.562348 0.256220 12 6 0 -1.438028 0.801598 1.025504 13 6 0 -3.038200 -0.457642 -0.476215 14 6 0 -0.805336 -2.513833 -0.940648 15 6 0 0.478390 -1.383430 0.866267 16 6 0 -3.968977 -0.907371 0.461944 17 6 0 -3.519363 -0.242648 -1.770085 18 6 0 2.652131 -0.968643 1.055297 19 6 0 -5.304183 -1.134730 0.170913 20 6 0 -4.851018 -0.456746 -2.113539 21 6 0 -3.121974 2.659729 1.390067 22 6 0 2.404189 -1.316171 2.361071 23 6 0 -5.722443 -0.899762 -1.130611 24 6 0 3.948816 -0.565555 0.491503 25 6 0 -2.665501 3.762675 -0.326734 26 6 0 5.113879 -0.523048 1.273434 27 6 0 4.033632 -0.211671 -0.863703 28 6 0 6.325795 -0.139665 0.723543 29 6 0 5.240603 0.173344 -1.425486 30 6 0 6.396681 0.211793 -0.633150 31 6 0 7.644519 0.607683 -1.204988 32 1 0 -1.527090 -2.012026 1.021011 33 1 0 -0.380019 1.026583 1.182309 34 1 0 -1.859191 0.401369 1.947538 35 1 0 -0.152173 -2.100691 -1.710651 36 1 0 -1.796858 -2.678078 -1.370182 37 1 0 -0.403984 -3.479848 -0.623425 38 1 0 -1.072149 1.245340 -1.315325 39 1 0 -2.815610 0.095430 -2.522216 40 1 0 -5.989093 -1.482408 0.935021 41 1 0 -5.210905 -0.286357 -3.121924 42 1 0 -3.535378 2.283101 2.315337 43 1 0 3.087301 -1.361163 3.197145 44 1 0 -2.679788 4.528955 -1.089775 45 1 0 5.081106 -0.792629 2.323766 46 1 0 3.135085 -0.242951 -1.469321 47 1 0 7.219518 -0.111012 1.337607 48 1 0 5.294186 0.445068 -2.474406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076020 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722109 3.130625 4.811785 7 N 5.930783 4.755720 6.548566 2.772507 1.351440 8 N 7.156585 5.002024 6.401231 4.786121 2.189804 9 N 9.352698 12.862540 15.805361 9.564633 11.110872 10 C 3.861574 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672689 2.969938 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484708 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400988 5.660019 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959373 3.843694 6.111039 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140559 5.872922 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141178 5.200957 6.618805 25 C 7.072915 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717194 12.437715 6.551442 7.703860 27 C 4.977164 8.087456 11.095535 4.948532 6.753676 28 C 6.077530 9.996658 13.545172 7.479562 8.732926 29 C 6.294673 9.450584 12.318246 6.117531 7.903770 30 C 6.767082 10.331819 13.496293 7.297490 8.827142 31 C 8.191656 11.723317 14.757308 8.524144 10.067373 32 H 2.767174 2.330600 6.076446 3.305038 4.107710 33 H 3.271139 3.895881 7.443252 2.596912 2.072905 34 H 3.416383 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944290 6.934449 2.537802 5.198535 36 H 4.784365 3.888796 5.444043 3.110441 5.176051 37 H 3.821346 4.585814 7.064995 3.851770 5.940621 38 H 5.208333 4.606878 6.390252 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325147 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866895 3.475089 6.139303 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186134 6.699470 44 H 8.006081 6.396807 7.120194 4.610774 3.131544 45 H 4.433167 8.677553 12.667173 7.033006 7.910389 46 H 4.909701 7.483643 10.182677 4.049390 6.146672 47 H 6.775564 10.845066 14.532599 8.508735 9.613654 48 H 7.118543 9.938492 12.445935 6.288328 8.242856 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613534 10.717265 12.703939 0.000000 10 C 3.235761 2.974540 4.501497 10.398836 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587867 2.428953 3.609079 10.453278 1.547258 13 C 4.676125 3.424842 4.416671 11.841370 1.535096 14 C 3.026079 5.383557 7.029981 10.099531 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525189 4.317744 4.702918 12.939641 2.577687 17 C 5.504703 3.703666 4.731845 12.236855 2.548755 18 C 1.377609 5.989351 7.754171 6.865816 4.444595 19 C 6.855669 5.240290 5.255603 14.236374 3.867901 20 C 6.839787 4.733216 5.278858 13.589984 3.844840 21 C 6.058013 2.198941 1.324467 12.296019 3.606674 22 C 2.315168 6.471075 7.940670 7.774630 4.816461 23 C 7.399788 5.388329 5.502386 14.509187 4.332998 24 C 2.454815 6.710206 8.605055 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752172 4.127460 26 C 3.746092 7.844257 9.621064 4.833157 6.830097 27 C 2.830747 6.577588 8.655474 4.833741 5.641663 28 C 4.880647 8.714322 10.557658 3.511186 7.934384 29 C 4.216400 7.588734 9.681988 3.511445 6.933095 30 C 5.073935 8.604460 10.590372 2.591977 7.984432 31 C 6.468496 9.740345 11.731556 1.163402 9.303315 32 H 3.329301 4.966698 6.102423 10.940441 2.143387 33 H 2.968555 2.734477 4.159905 9.480722 2.160943 34 H 4.072877 3.303541 3.919839 11.137319 2.194398 35 H 2.799423 5.293260 7.178470 9.319609 2.833946 36 H 4.064481 5.510465 6.986894 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134786 3.502390 38 H 3.792948 1.917717 4.052221 9.744489 1.934181 39 H 5.279602 3.545942 4.959971 11.538153 2.710545 40 H 7.586468 6.078225 5.814307 15.074074 4.730549 41 H 7.581753 5.306503 5.862129 14.000327 4.714281 42 H 6.411566 3.228129 2.153178 12.902095 4.016854 43 H 3.359285 7.332857 8.684282 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912054 4.961053 45 H 4.111187 8.215466 9.827823 5.633539 7.108107 46 H 2.449407 5.889172 8.048950 5.652403 4.881293 47 H 5.847216 9.637165 11.398210 3.494347 8.904602 48 H 4.844644 7.766246 9.923127 3.495020 7.271941 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585992 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532364 24 C 4.942830 5.583221 7.054539 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689069 8.337982 6.625895 4.732209 27 C 5.223853 5.876639 7.086710 5.359243 4.123781 28 C 7.366349 7.826501 9.445895 7.698002 5.979922 29 C 6.586737 7.141861 8.356903 6.633955 5.509478 30 C 7.548960 8.030049 9.459903 7.706662 6.310243 31 C 8.923372 9.354430 10.760414 9.011869 7.720624 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092845 3.427755 5.608326 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465543 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835653 8.595070 6.947599 4.863984 46 H 4.570928 5.313059 6.256340 4.578571 3.716677 47 H 8.305854 8.711106 10.422614 8.681144 6.876338 48 H 7.049107 7.595999 8.616050 6.950660 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309092 6.827696 4.543819 4.997726 22 C 6.662661 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809786 1.470284 9.276029 9.177972 25 C 4.912270 4.342229 7.250695 5.585236 5.076679 26 C 9.127129 9.158303 2.511244 10.494080 10.524978 27 C 8.141443 7.607249 2.482764 9.440194 8.975476 28 C 10.326671 10.156571 3.780619 11.685544 11.535629 29 C 9.462911 8.776606 3.762793 10.744862 10.134656 30 C 10.483255 9.991350 4.273867 11.805501 11.364385 31 C 11.829934 11.210471 5.702423 13.137655 12.573660 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102591 4.405541 5.371462 43 H 7.581445 8.341011 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953256 6.368211 5.533494 45 H 9.240321 9.540973 2.745890 10.611598 10.883454 46 H 7.391815 6.661241 2.670874 8.643314 8.014897 47 H 11.250928 11.180279 4.655777 12.619519 12.558972 48 H 9.811087 8.868353 4.630101 11.037160 10.191598 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078015 8.854794 0.000000 24 C 7.823423 2.538618 9.812043 0.000000 25 C 2.090996 7.662945 5.632888 7.946841 0.000000 26 C 8.830229 3.025627 11.106179 1.403779 9.024783 27 C 8.032877 3.778118 9.783952 1.403216 7.807826 28 C 9.876295 4.409610 12.213749 2.425955 9.857725 29 C 9.167450 4.960032 11.019386 2.426837 8.751973 30 C 10.034471 5.219198 12.180156 2.803776 9.737854 31 C 11.263329 6.624126 13.451899 4.232351 10.817662 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824891 6.132038 4.663789 3.871284 34 H 2.646806 4.614907 5.108097 6.065305 4.137732 35 H 6.410598 4.871281 5.727703 4.901452 6.527717 36 H 6.153625 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634065 5.932965 5.355655 7.593195 38 H 3.677149 5.671169 5.124531 5.635074 3.138958 39 H 4.687798 7.285974 3.372928 7.434841 4.276839 40 H 5.058136 8.515189 2.162733 9.989963 6.336339 41 H 5.779371 9.439990 2.145523 9.850649 5.539569 42 H 1.081145 6.945164 5.175753 8.213061 3.150613 43 H 7.614998 1.080595 9.826187 2.948846 8.471491 44 H 3.136743 8.480605 6.223374 8.508400 1.081491 45 H 8.948804 2.727887 11.342877 2.165832 9.369411 46 H 7.466755 4.044492 8.888302 2.147339 7.141242 47 H 10.706363 5.068262 13.198809 3.408811 10.746585 48 H 9.522113 5.902193 11.179466 3.409985 8.886824 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394509 33 H 5.708991 5.019936 6.821916 6.254598 7.062821 34 H 7.066305 6.557763 8.293665 7.863610 8.651896 35 H 6.255000 4.669762 7.192704 5.859572 7.028234 36 H 7.706566 6.350930 8.763831 7.593387 8.719442 37 H 6.541220 5.516444 7.632894 6.771298 7.738046 38 H 6.935114 5.328775 7.797743 6.404072 7.570799 39 H 8.812847 7.053871 9.703376 8.130895 9.404702 40 H 11.149480 10.261833 12.389680 11.593946 12.599083 41 H 11.223919 9.516649 12.161603 10.598266 11.881844 42 H 9.152578 8.580215 10.278440 9.770500 10.565495 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583775 8.221597 10.304595 9.045255 10.061247 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382593 3.251912 0.000000 34 H 10.015063 2.606381 1.778881 0.000000 35 H 8.269183 3.059450 4.266259 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527047 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740657 4.034336 2.600976 3.460924 3.492644 39 H 10.555179 4.319271 4.530193 4.581161 3.546192 40 H 13.957919 4.494147 6.149627 4.650796 6.438284 41 H 13.028272 5.806232 6.602098 6.116077 5.556462 42 H 11.840178 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667248 5.397760 5.926850 44 H 11.044500 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844878 5.868248 7.052297 6.736078 46 H 4.596569 5.573801 4.582446 6.085463 3.783583 47 H 2.676179 8.956408 7.685779 9.113589 8.221467 48 H 2.676178 8.048917 6.775421 8.409893 6.060283 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171338 4.712107 2.412164 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357787 4.701601 43 H 6.815406 5.592375 6.667628 8.347281 9.354830 44 H 7.266328 8.338926 3.662991 4.661167 7.154565 45 H 8.031598 6.781835 7.433629 9.307540 11.178270 46 H 5.501249 4.870118 4.465371 6.052591 9.516709 47 H 9.757920 8.562271 8.810759 10.753820 13.285715 48 H 7.826638 7.162419 6.520286 8.117471 11.943691 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807187 4.167815 9.291420 0.000000 45 H 11.654927 9.148988 2.249728 10.010145 0.000000 46 H 8.508144 8.074630 4.798811 7.531792 4.298448 47 H 13.207330 11.061443 4.700636 11.199006 2.451514 48 H 10.550413 10.211817 6.348173 9.065297 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113342643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003127 -0.000002108 2 9 0.000000326 -0.000002321 -0.000000754 3 9 -0.000000151 0.000001415 -0.000000212 4 8 -0.000000204 0.000001488 0.000000606 5 7 -0.000000040 -0.000000972 0.000002942 6 7 0.000000070 -0.000000267 -0.000001380 7 7 -0.000000155 0.000000351 0.000003713 8 7 -0.000000098 -0.000001168 0.000005306 9 7 -0.000000274 0.000002438 -0.000000033 10 6 0.000000004 0.000000072 0.000000081 11 6 0.000000117 -0.000000383 -0.000001688 12 6 0.000000121 -0.000001370 0.000001306 13 6 -0.000000037 0.000000419 0.000000037 14 6 -0.000000023 0.000001094 -0.000002851 15 6 0.000000175 -0.000001056 -0.000001654 16 6 0.000000095 -0.000000779 -0.000000425 17 6 -0.000000262 0.000001989 0.000000320 18 6 0.000000203 -0.000001158 -0.000001455 19 6 0.000000069 -0.000000481 -0.000000519 20 6 -0.000000301 0.000002343 0.000000278 21 6 0.000000070 -0.000001853 0.000003866 22 6 0.000000411 -0.000002839 -0.000001847 23 6 -0.000000131 0.000001087 -0.000000121 24 6 0.000000109 -0.000000435 -0.000001176 25 6 -0.000000186 0.000000228 0.000005142 26 6 0.000000216 -0.000001346 -0.000001289 27 6 -0.000000101 0.000001223 -0.000000736 28 6 0.000000124 -0.000000593 -0.000001063 29 6 -0.000000166 0.000001975 -0.000000417 30 6 -0.000000078 0.000001063 -0.000000588 31 6 -0.000000324 0.000001782 -0.000000218 32 1 0.000000239 -0.000001354 -0.000002125 33 1 0.000000123 -0.000001495 0.000001433 34 1 0.000000263 -0.000002507 0.000000883 35 1 -0.000000160 0.000002070 -0.000002439 36 1 -0.000000079 0.000001573 -0.000002912 37 1 0.000000070 0.000000722 -0.000004104 38 1 -0.000000254 0.000001546 0.000001809 39 1 -0.000000379 0.000002943 0.000000651 40 1 0.000000214 -0.000001455 -0.000000821 41 1 -0.000000448 0.000003569 0.000000535 42 1 0.000000241 -0.000003031 0.000003427 43 1 0.000000549 -0.000003811 -0.000002013 44 1 -0.000000377 0.000001199 0.000006070 45 1 0.000000367 -0.000002648 -0.000001605 46 1 -0.000000211 0.000001930 -0.000000652 47 1 0.000000194 -0.000001330 -0.000001092 48 1 -0.000000392 0.000003260 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000013 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 83 DE= -5.68D-11 DEPred=-5.64D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00039 0.00214 0.00290 0.00330 0.00467 Eigenvalues --- 0.00545 0.00991 0.01241 0.01397 0.01497 Eigenvalues --- 0.01800 0.01825 0.01926 0.02063 0.02063 Eigenvalues --- 0.02128 0.02132 0.02148 0.02165 0.02174 Eigenvalues --- 0.02188 0.02190 0.02204 0.02211 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02737 0.02968 0.03710 0.03845 Eigenvalues --- 0.04773 0.04907 0.05253 0.05592 0.05627 Eigenvalues --- 0.05675 0.05895 0.06113 0.06280 0.06711 Eigenvalues --- 0.07298 0.07981 0.08853 0.09349 0.12349 Eigenvalues --- 0.13914 0.14820 0.15357 0.15929 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16018 0.16033 Eigenvalues --- 0.16062 0.16108 0.16274 0.16498 0.17448 Eigenvalues --- 0.18082 0.18510 0.19839 0.21274 0.22009 Eigenvalues --- 0.22484 0.22777 0.23220 0.23731 0.24042 Eigenvalues --- 0.24138 0.24421 0.24743 0.24961 0.25021 Eigenvalues --- 0.25292 0.25769 0.25884 0.26443 0.26693 Eigenvalues --- 0.28110 0.28666 0.29335 0.30843 0.31621 Eigenvalues --- 0.32488 0.32927 0.33951 0.34440 0.34478 Eigenvalues --- 0.34537 0.34538 0.34789 0.34980 0.35306 Eigenvalues --- 0.35400 0.35420 0.35472 0.35504 0.35547 Eigenvalues --- 0.35576 0.35626 0.35888 0.36088 0.36178 Eigenvalues --- 0.38730 0.41175 0.41921 0.42023 0.42474 Eigenvalues --- 0.42843 0.43590 0.44203 0.45469 0.45896 Eigenvalues --- 0.46619 0.46990 0.47283 0.47515 0.47680 Eigenvalues --- 0.47731 0.48678 0.49871 0.51914 0.52375 Eigenvalues --- 0.53184 0.54476 0.55422 0.57113 0.61569 Eigenvalues --- 0.62969 0.65259 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.59079528D-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: 0.88138 0.11862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 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0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000004 0.000004 NO Predicted change in Energy=-2.995527D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714660 2.562754 2 9 0 -3.569175 -1.142518 1.732021 3 9 0 -7.010379 -1.112134 -1.438040 4 8 0 -0.873536 0.290068 -1.258577 5 7 0 -2.130560 2.040721 0.730557 6 7 0 1.550236 -1.017781 0.229938 7 7 0 -1.823208 2.743067 -0.382383 8 7 0 -3.484589 3.761602 0.750852 9 7 0 8.660762 0.930101 -1.670609 10 6 0 -1.561271 -0.209892 -0.138842 11 6 0 -0.886741 -1.562345 0.256220 12 6 0 -1.438031 0.801599 1.025506 13 6 0 -3.038200 -0.457641 -0.476215 14 6 0 -0.805334 -2.513830 -0.940648 15 6 0 0.478390 -1.383426 0.866267 16 6 0 -3.968976 -0.907373 0.461942 17 6 0 -3.519363 -0.242647 -1.770086 18 6 0 2.652132 -0.968640 1.055297 19 6 0 -5.304182 -1.134733 0.170911 20 6 0 -4.851017 -0.456746 -2.113540 21 6 0 -3.121980 2.659727 1.390070 22 6 0 2.404190 -1.316166 2.361072 23 6 0 -5.722441 -0.899764 -1.130613 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665507 3.762675 -0.326730 26 6 0 5.113880 -0.523047 1.273434 27 6 0 4.033635 -0.211674 -0.863705 28 6 0 6.325797 -0.139666 0.723542 29 6 0 5.240606 0.173338 -1.425488 30 6 0 6.396684 0.211788 -0.633151 31 6 0 7.644522 0.607674 -1.204990 32 1 0 -1.527089 -2.012024 1.021011 33 1 0 -0.380022 1.026586 1.182312 34 1 0 -1.859193 0.401369 1.947539 35 1 0 -0.152172 -2.100686 -1.710651 36 1 0 -1.796857 -2.678076 -1.370182 37 1 0 -0.403982 -3.479845 -0.623426 38 1 0 -1.072149 1.245344 -1.315322 39 1 0 -2.815609 0.095433 -2.522215 40 1 0 -5.989093 -1.482413 0.935018 41 1 0 -5.210903 -0.286356 -3.121926 42 1 0 -3.535384 2.283097 2.315338 43 1 0 3.087302 -1.361157 3.197146 44 1 0 -2.679795 4.528956 -1.089771 45 1 0 5.081106 -0.792625 2.323767 46 1 0 3.135087 -0.242955 -1.469323 47 1 0 7.219519 -0.111013 1.337606 48 1 0 5.294190 0.445058 -2.474409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076017 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336683 8.722109 3.130626 4.811788 7 N 5.930780 4.755720 6.548566 2.772507 1.351440 8 N 7.156582 5.002023 6.401229 4.786121 2.189804 9 N 9.352697 12.862542 15.805362 9.564636 11.110882 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672686 2.969937 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420109 2.919233 14 C 3.916140 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400988 5.660022 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661235 21 C 5.959371 3.843693 6.111037 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140557 5.872922 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641464 11.141179 5.200958 6.618810 25 C 7.072912 5.395924 6.623947 4.017275 2.090252 26 C 4.702432 8.717195 12.437716 6.551442 7.703865 27 C 4.977164 8.087458 11.095536 4.948535 6.753684 28 C 6.077530 9.996660 13.545173 7.479563 8.732932 29 C 6.294673 9.450586 12.318247 6.117534 7.903780 30 C 6.767082 10.331821 13.496294 7.297492 8.827150 31 C 8.191656 11.723319 14.757309 8.524146 10.067383 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596912 2.072905 34 H 3.416380 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944289 6.934447 2.537803 5.198535 36 H 4.784366 3.888794 5.444042 3.110443 5.176051 37 H 3.821348 4.585812 7.064994 3.851771 5.940621 38 H 5.208330 4.606878 6.390253 0.977354 2.436899 39 H 6.469732 4.494320 4.497749 2.325148 3.851488 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866893 3.475088 6.139301 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186133 6.699470 44 H 8.006078 6.396806 7.120193 4.610775 3.131544 45 H 4.433167 8.677554 12.667173 7.033006 7.910391 46 H 4.909701 7.483646 10.182678 4.049394 6.146681 47 H 6.775564 10.845067 14.532600 8.508736 9.613659 48 H 7.118543 9.938495 12.445936 6.288332 8.242867 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961560 2.254290 0.000000 9 N 7.613534 10.717276 12.703953 0.000000 10 C 3.235763 2.974540 4.501496 10.398839 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587870 2.428952 3.609079 10.453285 1.547258 13 C 4.676126 3.424841 4.416670 11.841373 1.535096 14 C 3.026077 5.383557 7.029980 10.099529 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525190 4.317744 4.702917 12.939644 2.577686 17 C 5.504703 3.703666 4.731844 12.236857 2.548755 18 C 1.377609 5.989354 7.754174 6.865816 4.444596 19 C 6.855670 5.240290 5.255601 14.236376 3.867901 20 C 6.839787 4.733216 5.278857 13.589986 3.844841 21 C 6.058017 2.198941 1.324467 12.296031 3.606673 22 C 2.315168 6.471075 7.940671 7.774630 4.816461 23 C 7.399788 5.388328 5.502384 14.509188 4.332998 24 C 2.454815 6.710211 8.605061 5.395752 5.557419 25 C 6.398057 1.323694 1.353544 11.752185 4.127460 26 C 3.746092 7.844261 9.621070 4.833157 6.830098 27 C 2.830748 6.577597 8.655484 4.833741 5.641666 28 C 4.880647 8.714328 10.557666 3.511186 7.934386 29 C 4.216400 7.588745 9.682000 3.511445 6.933098 30 C 5.073935 8.604469 10.590383 2.591977 7.984435 31 C 6.468497 9.740355 11.731569 1.163402 9.303318 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968560 2.734477 4.159905 9.480730 2.160943 34 H 4.072880 3.303541 3.919839 11.137325 2.194398 35 H 2.799422 5.293260 7.178470 9.319607 2.833946 36 H 4.064480 5.510466 6.986893 11.066661 2.768327 37 H 3.257139 6.387247 7.988575 10.134781 3.502390 38 H 3.792950 1.917717 4.052221 9.744495 1.934181 39 H 5.279602 3.545942 4.959970 11.538154 2.710545 40 H 7.586468 6.078225 5.814305 15.074076 4.730549 41 H 7.581753 5.306503 5.862127 14.000328 4.714281 42 H 6.411569 3.228129 2.153178 12.902107 4.016854 43 H 3.359286 7.332856 8.684282 7.746507 5.836390 44 H 7.099372 2.103221 2.150446 11.912068 4.961052 45 H 4.111187 8.215468 9.827826 5.633539 7.108107 46 H 2.449407 5.889182 8.048961 5.652403 4.881296 47 H 5.847216 9.637171 11.398218 3.494347 8.904603 48 H 4.844645 7.766259 9.923141 3.495020 7.271945 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456912 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585992 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583225 7.054540 5.333740 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689073 8.337983 6.625894 4.732209 27 C 5.223853 5.876646 7.086712 5.359241 4.123781 28 C 7.366349 7.826505 9.445896 7.698001 5.979922 29 C 6.586738 7.141868 8.356906 6.633953 5.509478 30 C 7.548960 8.030055 9.459905 7.706660 6.310243 31 C 8.923372 9.354437 10.760416 9.011867 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465543 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835654 8.595070 6.947598 4.863984 46 H 4.570929 5.313067 6.256343 4.578569 3.716678 47 H 8.305854 8.711110 10.422615 8.681143 6.876337 48 H 7.049107 7.596007 8.616053 6.950657 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781934 4.309091 6.827700 4.543818 4.997725 22 C 6.662661 7.301190 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809786 1.470284 9.276030 9.177972 25 C 4.912269 4.342228 7.250698 5.585235 5.076678 26 C 9.127130 9.158303 2.511244 10.494081 10.524978 27 C 8.141445 7.607250 2.482764 9.440195 8.975477 28 C 10.326672 10.156572 3.780618 11.685545 11.535630 29 C 9.462914 8.776607 3.762793 10.744863 10.134657 30 C 10.483256 9.991352 4.273867 11.805503 11.364386 31 C 11.829936 11.210473 5.702423 13.137657 12.573662 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631944 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296985 5.490217 5.579936 38 H 4.022992 2.899962 4.938809 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715128 4.803158 7.102595 4.405539 5.371461 43 H 7.581445 8.341011 2.220576 8.923360 9.593656 44 H 5.798576 4.892433 7.953259 6.368210 5.533493 45 H 9.240322 9.540973 2.745890 10.611599 10.883454 46 H 7.391817 6.661243 2.670875 8.643315 8.014898 47 H 11.250929 11.180280 4.655777 12.619520 12.558973 48 H 9.811090 8.868355 4.630101 11.037162 10.191600 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823429 2.538618 9.812044 0.000000 25 C 2.090996 7.662945 5.632887 7.946846 0.000000 26 C 8.830235 3.025627 11.106180 1.403779 9.024788 27 C 8.032887 3.778118 9.783953 1.403216 7.807836 28 C 9.876302 4.409610 12.213750 2.425955 9.857732 29 C 9.167461 4.960032 11.019388 2.426837 8.751985 30 C 10.034480 5.219198 12.180157 2.803776 9.737865 31 C 11.263340 6.624126 13.451900 4.232350 10.817674 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824891 6.132038 4.663794 3.871284 34 H 2.646806 4.614907 5.108097 6.065309 4.137732 35 H 6.410598 4.871282 5.727701 4.901451 6.527718 36 H 6.153624 5.781509 4.316249 6.398546 6.582296 37 H 7.009709 4.634065 5.932965 5.355652 7.593195 38 H 3.677150 5.671168 5.124531 5.635076 3.138958 39 H 4.687797 7.285973 3.372928 7.434842 4.276839 40 H 5.058135 8.515190 2.162733 9.989964 6.336338 41 H 5.779369 9.439990 2.145523 9.850650 5.539568 42 H 1.081145 6.945165 5.175751 8.213067 3.150613 43 H 7.614999 1.080595 9.826187 2.948846 8.471491 44 H 3.136743 8.480605 6.223373 8.508406 1.081491 45 H 8.948807 2.727887 11.342877 2.165832 9.369413 46 H 7.466765 4.044492 8.888304 2.147339 7.141253 47 H 10.706370 5.068262 13.198810 3.408811 10.746591 48 H 9.522125 5.902193 11.179468 3.409985 8.886838 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708995 5.019944 6.821922 6.254607 7.062828 34 H 7.066309 6.557769 8.293669 7.863616 8.651902 35 H 6.254999 4.669760 7.192703 5.859570 7.028233 36 H 7.706565 6.350928 8.763830 7.593385 8.719440 37 H 6.541218 5.516440 7.632892 6.771293 7.738042 38 H 6.935116 5.328780 7.797745 6.404078 7.570804 39 H 8.812847 7.053872 9.703377 8.130897 9.404704 40 H 11.149481 10.261835 12.389681 11.593948 12.599085 41 H 11.223919 9.516650 12.161603 10.598267 11.881844 42 H 9.152583 8.580224 10.278448 9.770510 10.565505 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583780 8.221607 10.304602 9.045268 10.061258 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382601 3.251912 0.000000 34 H 10.015069 2.606380 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998154 2.496839 4.716690 4.527046 1.776031 37 H 9.045686 2.473871 4.854809 4.877635 1.774132 38 H 8.740662 4.034336 2.600975 3.460924 3.492644 39 H 10.555180 4.319272 4.530193 4.581161 3.546192 40 H 13.957921 4.494147 6.149626 4.650796 6.438282 41 H 13.028273 5.806233 6.602098 6.116077 5.556460 42 H 11.840188 4.914936 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667248 5.397761 5.926851 44 H 11.044512 6.969115 4.766332 5.189953 7.122256 45 H 4.580837 6.844877 5.868250 7.052299 6.736078 46 H 4.596569 5.573801 4.582455 6.085470 3.783580 47 H 2.676179 8.956408 7.685784 9.113593 8.221466 48 H 2.676178 8.048917 6.775431 8.409901 6.060281 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420185 7.187037 4.508453 5.357786 4.701599 43 H 6.815406 5.592375 6.667627 8.347281 9.354831 44 H 7.266329 8.338927 3.662992 4.661167 7.154564 45 H 8.031597 6.781834 7.433629 9.307540 11.178270 46 H 5.501247 4.870113 4.465377 6.052593 9.516710 47 H 9.757919 8.562269 8.810761 10.753820 13.285716 48 H 7.826636 7.162413 6.520293 8.117473 11.943693 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807185 4.167815 9.291420 0.000000 45 H 11.654927 9.148991 2.249728 10.010147 0.000000 46 H 8.508145 8.074639 4.798811 7.531803 4.298448 47 H 13.207330 11.061450 4.700635 11.199013 2.451514 48 H 10.550414 10.211829 6.348173 9.065312 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112444483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003159 -0.000002073 2 9 0.000000323 -0.000002327 -0.000000715 3 9 -0.000000085 0.000001430 -0.000000193 4 8 -0.000000183 0.000001425 0.000000578 5 7 -0.000000031 -0.000001121 0.000003099 6 7 0.000000182 -0.000000179 -0.000001366 7 7 -0.000000095 0.000000441 0.000003545 8 7 0.000000055 -0.000001266 0.000005301 9 7 -0.000000305 0.000002445 -0.000000020 10 6 0.000000063 0.000000072 0.000000073 11 6 0.000000090 -0.000000387 -0.000001708 12 6 0.000000151 -0.000001434 0.000001309 13 6 0.000000034 0.000000441 0.000000052 14 6 -0.000000013 0.000001092 -0.000002857 15 6 0.000000189 -0.000001082 -0.000001629 16 6 -0.000000043 -0.000000822 -0.000000361 17 6 -0.000000335 0.000001993 0.000000200 18 6 0.000000185 -0.000001219 -0.000001492 19 6 0.000000072 -0.000000462 -0.000000560 20 6 -0.000000344 0.000002321 0.000000319 21 6 -0.000000081 -0.000001654 0.000003816 22 6 0.000000409 -0.000002801 -0.000001891 23 6 -0.000000131 0.000001093 -0.000000128 24 6 0.000000101 -0.000000446 -0.000001173 25 6 -0.000000339 0.000000304 0.000005208 26 6 0.000000139 -0.000001369 -0.000001296 27 6 -0.000000138 0.000001213 -0.000000687 28 6 0.000000103 -0.000000648 -0.000000892 29 6 -0.000000317 0.000001973 -0.000000487 30 6 -0.000000140 0.000001054 -0.000000578 31 6 -0.000000074 0.000001849 -0.000000326 32 1 0.000000227 -0.000001351 -0.000002115 33 1 0.000000154 -0.000001489 0.000001431 34 1 0.000000252 -0.000002514 0.000000901 35 1 -0.000000152 0.000002077 -0.000002444 36 1 -0.000000090 0.000001578 -0.000002910 37 1 0.000000067 0.000000728 -0.000004096 38 1 -0.000000283 0.000001572 0.000001827 39 1 -0.000000349 0.000002948 0.000000645 40 1 0.000000224 -0.000001447 -0.000000825 41 1 -0.000000435 0.000003568 0.000000542 42 1 0.000000270 -0.000003044 0.000003414 43 1 0.000000520 -0.000003809 -0.000002026 44 1 -0.000000360 0.000001168 0.000006079 45 1 0.000000396 -0.000002643 -0.000001626 46 1 -0.000000192 0.000001935 -0.000000644 47 1 0.000000229 -0.000001329 -0.000001087 48 1 -0.000000378 0.000003281 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000033 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 84 Trust test= 0.00D+00 RLast= 8.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00034 0.00225 0.00305 0.00343 0.00475 Eigenvalues --- 0.00539 0.00988 0.01233 0.01396 0.01496 Eigenvalues --- 0.01800 0.01827 0.01926 0.02062 0.02063 Eigenvalues --- 0.02128 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02187 0.02190 0.02204 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02459 Eigenvalues --- 0.02506 0.02748 0.02962 0.03739 0.03842 Eigenvalues --- 0.04775 0.04900 0.05248 0.05592 0.05629 Eigenvalues --- 0.05675 0.05883 0.06114 0.06293 0.06713 Eigenvalues --- 0.07309 0.07968 0.08866 0.09349 0.12342 Eigenvalues --- 0.13983 0.14835 0.15379 0.15927 0.15999 Eigenvalues --- 0.16003 0.16005 0.16013 0.16017 0.16033 Eigenvalues --- 0.16067 0.16108 0.16277 0.16496 0.17448 Eigenvalues --- 0.18065 0.18474 0.19820 0.21334 0.22050 Eigenvalues --- 0.22503 0.22774 0.23183 0.23680 0.24040 Eigenvalues --- 0.24138 0.24425 0.24745 0.24961 0.25021 Eigenvalues --- 0.25304 0.25768 0.25885 0.26483 0.26645 Eigenvalues --- 0.28121 0.28662 0.29324 0.30932 0.31669 Eigenvalues --- 0.32455 0.32938 0.34011 0.34439 0.34472 Eigenvalues --- 0.34529 0.34539 0.34788 0.34981 0.35319 Eigenvalues --- 0.35400 0.35419 0.35469 0.35501 0.35555 Eigenvalues --- 0.35571 0.35629 0.35881 0.36108 0.36163 Eigenvalues --- 0.38760 0.41166 0.41979 0.41987 0.42458 Eigenvalues --- 0.42823 0.43553 0.44236 0.45455 0.45906 Eigenvalues --- 0.46616 0.46969 0.47279 0.47505 0.47682 Eigenvalues --- 0.47735 0.48675 0.49889 0.51829 0.52389 Eigenvalues --- 0.53188 0.54495 0.55379 0.57139 0.61570 Eigenvalues --- 0.63023 0.65159 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.10587241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18498 0.81502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 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2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 2.07393 -0.00000 -0.00000 0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 -0.00000 0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D5 -2.80453 0.00000 -0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 0.00000 -0.00000 -0.00000 -0.00000 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-3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98851 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 -0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 -0.00000 0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 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1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92781 D64 -1.24512 0.00000 0.00000 -0.00000 0.00000 -1.24512 D65 -2.17215 0.00000 0.00000 -0.00000 0.00000 -2.17215 D66 0.93811 0.00000 0.00000 -0.00000 0.00000 0.93811 D67 -0.10992 0.00000 0.00000 -0.00000 0.00000 -0.10992 D68 3.00034 0.00000 0.00000 -0.00000 0.00000 3.00034 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 -0.00000 0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D89 -3.11769 0.00000 0.00000 0.00000 0.00000 -3.11769 D90 0.02426 0.00000 0.00000 0.00000 0.00000 0.02426 D91 0.02303 0.00000 0.00000 0.00000 0.00000 0.02303 D92 -3.11821 0.00000 0.00000 -0.00000 0.00000 -3.11821 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.996516D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714664 2.562753 2 9 0 -3.569174 -1.142516 1.732023 3 9 0 -7.010380 -1.112131 -1.438036 4 8 0 -0.873537 0.290065 -1.258579 5 7 0 -2.130557 2.040720 0.730555 6 7 0 1.550236 -1.017782 0.229938 7 7 0 -1.823206 2.743065 -0.382386 8 7 0 -3.484585 3.761603 0.750850 9 7 0 8.660760 0.930109 -1.670606 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562347 0.256220 12 6 0 -1.438029 0.801598 1.025504 13 6 0 -3.038200 -0.457642 -0.476215 14 6 0 -0.805335 -2.513832 -0.940648 15 6 0 0.478390 -1.383428 0.866266 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519363 -0.242648 -1.770085 18 6 0 2.652131 -0.968642 1.055297 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851019 -0.456747 -2.113539 21 6 0 -3.121976 2.659728 1.390068 22 6 0 2.404189 -1.316170 2.361071 23 6 0 -5.722442 -0.899763 -1.130610 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665504 3.762675 -0.326733 26 6 0 5.113880 -0.523048 1.273435 27 6 0 4.033634 -0.211671 -0.863704 28 6 0 6.325796 -0.139666 0.723543 29 6 0 5.240604 0.173342 -1.425487 30 6 0 6.396683 0.211791 -0.633150 31 6 0 7.644521 0.607680 -1.204987 32 1 0 -1.527090 -2.012025 1.021010 33 1 0 -0.380019 1.026584 1.182309 34 1 0 -1.859191 0.401369 1.947538 35 1 0 -0.152172 -2.100689 -1.710651 36 1 0 -1.796858 -2.678077 -1.370183 37 1 0 -0.403983 -3.479847 -0.623426 38 1 0 -1.072149 1.245342 -1.315325 39 1 0 -2.815611 0.095430 -2.522216 40 1 0 -5.989093 -1.482409 0.935021 41 1 0 -5.210905 -0.286358 -3.121924 42 1 0 -3.535379 2.283099 2.315337 43 1 0 3.087301 -1.361161 3.197145 44 1 0 -2.679792 4.528955 -1.089774 45 1 0 5.081106 -0.792629 2.323766 46 1 0 3.135086 -0.242952 -1.469322 47 1 0 7.219519 -0.111013 1.337607 48 1 0 5.294188 0.445065 -2.474406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076019 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722109 3.130626 4.811786 7 N 5.930782 4.755719 6.548566 2.772507 1.351440 8 N 7.156584 5.002023 6.401230 4.786121 2.189804 9 N 9.352697 12.862540 15.805362 9.564635 11.110876 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672688 2.969937 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260417 9.980051 4.400988 5.660020 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959372 3.843693 6.111038 4.205486 1.342028 22 C 1.711999 6.008904 10.154258 5.140559 5.872922 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141179 5.200958 6.618806 25 C 7.072914 5.395923 6.623947 4.017275 2.090252 26 C 4.702432 8.717193 12.437716 6.551442 7.703862 27 C 4.977164 8.087456 11.095536 4.948534 6.753678 28 C 6.077530 9.996658 13.545173 7.479563 8.732928 29 C 6.294673 9.450584 12.318248 6.117532 7.903773 30 C 6.767082 10.331819 13.496294 7.297491 8.827145 31 C 8.191656 11.723317 14.757309 8.524145 10.067377 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271139 3.895881 7.443252 2.596912 2.072905 34 H 3.416381 2.313886 6.347247 3.356052 2.059650 35 H 4.384926 4.944290 6.934449 2.537803 5.198535 36 H 4.784365 3.888796 5.444043 3.110442 5.176051 37 H 3.821346 4.585813 7.064994 3.851770 5.940621 38 H 5.208332 4.606877 6.390252 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851489 40 H 6.938206 2.570359 2.609892 5.841444 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866894 3.475088 6.139302 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186134 6.699471 44 H 8.006081 6.396806 7.120192 4.610775 3.131544 45 H 4.433167 8.677552 12.667173 7.033007 7.910390 46 H 4.909701 7.483644 10.182678 4.049392 6.146675 47 H 6.775564 10.845065 14.532600 8.508736 9.613656 48 H 7.118543 9.938493 12.445936 6.288330 8.242859 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717270 12.703945 0.000000 10 C 3.235762 2.974539 4.501496 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587868 2.428953 3.609079 10.453280 1.547258 13 C 4.676125 3.424841 4.416670 11.841372 1.535096 14 C 3.026078 5.383557 7.029981 10.099531 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317744 4.702916 12.939642 2.577686 17 C 5.504703 3.703666 4.731844 12.236857 2.548755 18 C 1.377609 5.989353 7.754172 6.865816 4.444595 19 C 6.855669 5.240289 5.255601 14.236375 3.867901 20 C 6.839788 4.733216 5.278857 13.589986 3.844841 21 C 6.058015 2.198941 1.324467 12.296023 3.606674 22 C 2.315168 6.471076 7.940670 7.774630 4.816461 23 C 7.399788 5.388328 5.502384 14.509188 4.332998 24 C 2.454815 6.710209 8.605057 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752178 4.127460 26 C 3.746092 7.844259 9.621066 4.833157 6.830097 27 C 2.830747 6.577591 8.655478 4.833741 5.641665 28 C 4.880647 8.714325 10.557661 3.511186 7.934385 29 C 4.216400 7.588739 9.681993 3.511445 6.933096 30 C 5.073935 8.604464 10.590376 2.591977 7.984433 31 C 6.468496 9.740349 11.731561 1.163402 9.303316 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968557 2.734477 4.159905 9.480724 2.160943 34 H 4.072877 3.303541 3.919839 11.137320 2.194398 35 H 2.799423 5.293260 7.178470 9.319609 2.833946 36 H 4.064481 5.510465 6.986894 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134785 3.502390 38 H 3.792950 1.917717 4.052221 9.744492 1.934181 39 H 5.279602 3.545943 4.959971 11.538154 2.710545 40 H 7.586468 6.078224 5.814305 15.074075 4.730549 41 H 7.581753 5.306503 5.862128 14.000329 4.714281 42 H 6.411566 3.228129 2.153177 12.902098 4.016854 43 H 3.359285 7.332858 8.684282 7.746507 5.836391 44 H 7.099371 2.103221 2.150446 11.912060 4.961052 45 H 4.111187 8.215468 9.827825 5.633539 7.108107 46 H 2.449407 5.889176 8.048954 5.652403 4.881294 47 H 5.847216 9.637168 11.398213 3.494347 8.904602 48 H 4.844644 7.766251 9.923132 3.495020 7.271942 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585992 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583222 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689070 8.337982 6.625895 4.732209 27 C 5.223853 5.876641 7.086711 5.359243 4.123781 28 C 7.366349 7.826502 9.445896 7.698002 5.979922 29 C 6.586738 7.141863 8.356905 6.633955 5.509478 30 C 7.548960 8.030050 9.459904 7.706662 6.310243 31 C 8.923372 9.354432 10.760415 9.011868 7.720624 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626151 43 H 4.947982 5.465543 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835653 8.595070 6.947599 4.863984 46 H 4.570929 5.313061 6.256342 4.578571 3.716678 47 H 8.305854 8.711108 10.422614 8.681144 6.876337 48 H 7.049107 7.596001 8.616051 6.950660 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781934 4.309092 6.827697 4.543818 4.997726 22 C 6.662660 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276029 9.177973 25 C 4.912268 4.342229 7.250697 5.585235 5.076678 26 C 9.127129 9.158304 2.511244 10.494080 10.524979 27 C 8.141444 7.607250 2.482764 9.440195 8.975477 28 C 10.326671 10.156572 3.780618 11.685544 11.535630 29 C 9.462912 8.776607 3.762793 10.744862 10.134657 30 C 10.483255 9.991352 4.273867 11.805502 11.364386 31 C 11.829934 11.210473 5.702423 13.137656 12.573662 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715128 4.803159 7.102592 4.405540 5.371462 43 H 7.581445 8.341011 2.220576 8.923359 9.593657 44 H 5.798575 4.892433 7.953258 6.368210 5.533493 45 H 9.240321 9.540973 2.745890 10.611598 10.883455 46 H 7.391816 6.661243 2.670875 8.643315 8.014898 47 H 11.250928 11.180280 4.655777 12.619519 12.558973 48 H 9.811088 8.868355 4.630101 11.037161 10.191600 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078014 8.854794 0.000000 24 C 7.823425 2.538618 9.812043 0.000000 25 C 2.090996 7.662946 5.632887 7.946843 0.000000 26 C 8.830231 3.025627 11.106180 1.403779 9.024786 27 C 8.032880 3.778118 9.783953 1.403215 7.807830 28 C 9.876298 4.409610 12.213750 2.425955 9.857729 29 C 9.167454 4.960032 11.019388 2.426837 8.751978 30 C 10.034474 5.219198 12.180157 2.803776 9.737859 31 C 11.263333 6.624126 13.451900 4.232350 10.817668 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824892 6.132038 4.663790 3.871284 34 H 2.646806 4.614906 5.108097 6.065305 4.137732 35 H 6.410598 4.871281 5.727703 4.901452 6.527718 36 H 6.153624 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634065 5.932965 5.355654 7.593195 38 H 3.677150 5.671169 5.124531 5.635075 3.138958 39 H 4.687798 7.285974 3.372928 7.434842 4.276840 40 H 5.058135 8.515189 2.162733 9.989963 6.336337 41 H 5.779370 9.439990 2.145523 9.850650 5.539569 42 H 1.081145 6.945164 5.175752 8.213062 3.150613 43 H 7.614998 1.080595 9.826186 2.948846 8.471492 44 H 3.136743 8.480606 6.223373 8.508403 1.081491 45 H 8.948805 2.727887 11.342876 2.165832 9.369413 46 H 7.466759 4.044492 8.888303 2.147339 7.141246 47 H 10.706366 5.068262 13.198810 3.408811 10.746588 48 H 9.522117 5.902193 11.179468 3.409985 8.886829 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708992 5.019938 6.821918 6.254601 7.062823 34 H 7.066305 6.557764 8.293666 7.863611 8.651898 35 H 6.255000 4.669762 7.192704 5.859571 7.028234 36 H 7.706566 6.350930 8.763831 7.593387 8.719442 37 H 6.541219 5.516444 7.632894 6.771297 7.738045 38 H 6.935116 5.328777 7.797745 6.404075 7.570802 39 H 8.812848 7.053873 9.703378 8.130897 9.404704 40 H 11.149480 10.261834 12.389680 11.593947 12.599084 41 H 11.223920 9.516650 12.161604 10.598268 11.881845 42 H 9.152579 8.580218 10.278442 9.770503 10.565498 43 H 2.917210 4.325201 4.254246 5.325424 5.300692 44 H 9.583779 8.221601 10.304599 9.045261 10.061253 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382596 3.251913 0.000000 34 H 10.015064 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749374 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740659 4.034336 2.600975 3.460924 3.492644 39 H 10.555181 4.319271 4.530194 4.581161 3.546192 40 H 13.957920 4.494147 6.149626 4.650796 6.438284 41 H 13.028274 5.806232 6.602098 6.116077 5.556462 42 H 11.840181 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667248 5.397760 5.926850 44 H 11.044506 6.969115 4.766332 5.189953 7.122256 45 H 4.580837 6.844878 5.868249 7.052297 6.736078 46 H 4.596569 5.573801 4.582448 6.085465 3.783582 47 H 2.676179 8.956408 7.685781 9.113590 8.221467 48 H 2.676178 8.048917 6.775423 8.409895 6.060283 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931371 6.132859 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357787 4.701599 43 H 6.815406 5.592375 6.667628 8.347282 9.354829 44 H 7.266328 8.338927 3.662992 4.661167 7.154563 45 H 8.031598 6.781835 7.433630 9.307541 11.178269 46 H 5.501249 4.870117 4.465374 6.052593 9.516709 47 H 9.757919 8.562270 8.810761 10.753821 13.285715 48 H 7.826638 7.162418 6.520289 8.117473 11.943692 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807186 4.167815 9.291421 0.000000 45 H 11.654928 9.148988 2.249728 10.010147 0.000000 46 H 8.508146 8.074632 4.798811 7.531796 4.298448 47 H 13.207331 11.061445 4.700635 11.199011 2.451514 48 H 10.550415 10.211820 6.348173 9.065303 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113228825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3419 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2295 2162. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003138 -0.000002119 2 9 0.000000301 -0.000002324 -0.000000762 3 9 -0.000000165 0.000001411 -0.000000216 4 8 -0.000000209 0.000001478 0.000000608 5 7 0.000000013 -0.000001028 0.000002952 6 7 0.000000063 -0.000000217 -0.000001375 7 7 -0.000000208 0.000000361 0.000003798 8 7 -0.000000087 -0.000001095 0.000005275 9 7 -0.000000264 0.000002443 -0.000000038 10 6 -0.000000013 0.000000071 0.000000095 11 6 0.000000111 -0.000000380 -0.000001667 12 6 0.000000115 -0.000001346 0.000001321 13 6 -0.000000056 0.000000412 -0.000000001 14 6 -0.000000020 0.000001095 -0.000002851 15 6 0.000000182 -0.000001080 -0.000001649 16 6 0.000000111 -0.000000778 -0.000000424 17 6 -0.000000244 0.000001987 0.000000350 18 6 0.000000209 -0.000001218 -0.000001469 19 6 0.000000087 -0.000000485 -0.000000488 20 6 -0.000000291 0.000002347 0.000000270 21 6 0.000000106 -0.000001910 0.000003826 22 6 0.000000396 -0.000002809 -0.000001838 23 6 -0.000000131 0.000001094 -0.000000139 24 6 0.000000095 -0.000000442 -0.000001176 25 6 -0.000000208 0.000000258 0.000005092 26 6 0.000000244 -0.000001346 -0.000001270 27 6 -0.000000110 0.000001236 -0.000000764 28 6 0.000000126 -0.000000598 -0.000001068 29 6 -0.000000153 0.000001978 -0.000000409 30 6 -0.000000058 0.000001069 -0.000000598 31 6 -0.000000348 0.000001773 -0.000000205 32 1 0.000000250 -0.000001347 -0.000002136 33 1 0.000000121 -0.000001496 0.000001436 34 1 0.000000273 -0.000002505 0.000000880 35 1 -0.000000155 0.000002071 -0.000002449 36 1 -0.000000076 0.000001576 -0.000002910 37 1 0.000000070 0.000000723 -0.000004104 38 1 -0.000000253 0.000001538 0.000001799 39 1 -0.000000379 0.000002945 0.000000652 40 1 0.000000205 -0.000001458 -0.000000819 41 1 -0.000000451 0.000003568 0.000000534 42 1 0.000000233 -0.000003038 0.000003444 43 1 0.000000540 -0.000003806 -0.000002013 44 1 -0.000000380 0.000001198 0.000006079 45 1 0.000000374 -0.000002645 -0.000001606 46 1 -0.000000216 0.000001929 -0.000000648 47 1 0.000000187 -0.000001335 -0.000001089 48 1 -0.000000401 0.000003261 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000012 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 85 Trust test= 0.00D+00 RLast= 6.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00212 0.00295 0.00331 0.00469 Eigenvalues --- 0.00545 0.00989 0.01236 0.01395 0.01497 Eigenvalues --- 0.01800 0.01827 0.01926 0.02063 0.02064 Eigenvalues --- 0.02128 0.02131 0.02148 0.02165 0.02174 Eigenvalues --- 0.02188 0.02190 0.02204 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02739 0.02964 0.03722 0.03846 Eigenvalues --- 0.04775 0.04906 0.05251 0.05592 0.05630 Eigenvalues --- 0.05675 0.05889 0.06111 0.06297 0.06717 Eigenvalues --- 0.07305 0.07982 0.08854 0.09351 0.12348 Eigenvalues --- 0.13936 0.14808 0.15373 0.15931 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16034 Eigenvalues --- 0.16059 0.16109 0.16272 0.16510 0.17444 Eigenvalues --- 0.18096 0.18493 0.19849 0.21276 0.22021 Eigenvalues --- 0.22489 0.22772 0.23207 0.23719 0.24038 Eigenvalues --- 0.24142 0.24424 0.24745 0.24962 0.25020 Eigenvalues --- 0.25299 0.25770 0.25885 0.26470 0.26666 Eigenvalues --- 0.28123 0.28663 0.29339 0.30873 0.31637 Eigenvalues --- 0.32506 0.32980 0.33936 0.34439 0.34473 Eigenvalues --- 0.34532 0.34539 0.34789 0.34978 0.35310 Eigenvalues --- 0.35400 0.35422 0.35471 0.35503 0.35549 Eigenvalues --- 0.35578 0.35627 0.35883 0.36092 0.36176 Eigenvalues --- 0.38710 0.41150 0.41959 0.42034 0.42449 Eigenvalues --- 0.42883 0.43577 0.44216 0.45495 0.45897 Eigenvalues --- 0.46620 0.46983 0.47280 0.47515 0.47685 Eigenvalues --- 0.47734 0.48679 0.49864 0.51935 0.52416 Eigenvalues --- 0.53251 0.54507 0.55398 0.57152 0.61596 Eigenvalues --- 0.63016 0.65194 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.29726936D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.74045863D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 0.00000 -0.00000 -0.00000 2.07769 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 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3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-2.553241D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714656 2.562756 2 9 0 -3.569176 -1.142518 1.732021 3 9 0 -7.010377 -1.112136 -1.438042 4 8 0 -0.873536 0.290068 -1.258575 5 7 0 -2.130561 2.040721 0.730557 6 7 0 1.550236 -1.017780 0.229939 7 7 0 -1.823209 2.743067 -0.382383 8 7 0 -3.484592 3.761602 0.750850 9 7 0 8.660762 0.930098 -1.670612 10 6 0 -1.561271 -0.209891 -0.138841 11 6 0 -0.886740 -1.562344 0.256222 12 6 0 -1.438032 0.801600 1.025507 13 6 0 -3.038199 -0.457641 -0.476215 14 6 0 -0.805333 -2.513830 -0.940646 15 6 0 0.478391 -1.383425 0.866268 16 6 0 -3.968977 -0.907373 0.461942 17 6 0 -3.519361 -0.242647 -1.770086 18 6 0 2.652132 -0.968639 1.055298 19 6 0 -5.304182 -1.134734 0.170909 20 6 0 -4.851016 -0.456748 -2.113541 21 6 0 -3.121983 2.659727 1.390068 22 6 0 2.404190 -1.316163 2.361073 23 6 0 -5.722440 -0.899766 -1.130615 24 6 0 3.948818 -0.565555 0.491503 25 6 0 -2.665508 3.762675 -0.326731 26 6 0 5.113882 -0.523053 1.273432 27 6 0 4.033634 -0.211668 -0.863704 28 6 0 6.325799 -0.139673 0.723539 29 6 0 5.240605 0.173343 -1.425488 30 6 0 6.396684 0.211786 -0.633153 31 6 0 7.644523 0.607672 -1.204992 32 1 0 -1.527089 -2.012023 1.021013 33 1 0 -0.380023 1.026587 1.182313 34 1 0 -1.859195 0.401370 1.947540 35 1 0 -0.152171 -2.100686 -1.710649 36 1 0 -1.796856 -2.678077 -1.370180 37 1 0 -0.403980 -3.479844 -0.623423 38 1 0 -1.072149 1.245344 -1.315321 39 1 0 -2.815608 0.095433 -2.522215 40 1 0 -5.989093 -1.482414 0.935016 41 1 0 -5.210901 -0.286358 -3.121927 42 1 0 -3.535388 2.283097 2.315336 43 1 0 3.087302 -1.361152 3.197147 44 1 0 -2.679795 4.528957 -1.089772 45 1 0 5.081109 -0.792636 2.323763 46 1 0 3.135085 -0.242944 -1.469320 47 1 0 7.219523 -0.111025 1.337602 48 1 0 5.294188 0.445068 -2.474407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611090 4.273458 6.297556 0.000000 5 N 5.076017 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336684 8.722108 3.130625 4.811789 7 N 5.930779 4.755721 6.548567 2.772507 1.351440 8 N 7.156582 5.002024 6.401229 4.786120 2.189804 9 N 9.352697 12.862544 15.805361 9.564636 11.110885 10 C 3.861572 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672686 2.969938 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919233 14 C 3.916140 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260420 9.980051 4.400987 5.660023 19 C 6.536683 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661235 21 C 5.959371 3.843694 6.111037 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140557 5.872923 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641466 11.141178 5.200958 6.618812 25 C 7.072911 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717198 12.437716 6.551443 7.703870 27 C 4.977164 8.087458 11.095534 4.948533 6.753682 28 C 6.077530 9.996662 13.545173 7.479564 8.732938 29 C 6.294673 9.450586 12.318246 6.117532 7.903779 30 C 6.767082 10.331823 13.496293 7.297492 8.827153 31 C 8.191656 11.723320 14.757308 8.524146 10.067385 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271135 3.895881 7.443252 2.596912 2.072905 34 H 3.416381 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944288 6.934445 2.537803 5.198535 36 H 4.784366 3.888793 5.444041 3.110444 5.176051 37 H 3.821348 4.585812 7.064993 3.851771 5.940621 38 H 5.208329 4.606878 6.390253 0.977354 2.436899 39 H 6.469732 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866893 3.475088 6.139300 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186132 6.699470 44 H 8.006077 6.396807 7.120194 4.610775 3.131544 45 H 4.433167 8.677558 12.667175 7.033008 7.910399 46 H 4.909701 7.483644 10.182675 4.049390 6.146675 47 H 6.775564 10.845071 14.532601 8.508737 9.613667 48 H 7.118543 9.938495 12.445933 6.288329 8.242863 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961561 2.254290 0.000000 9 N 7.613534 10.717278 12.703956 0.000000 10 C 3.235763 2.974540 4.501496 10.398839 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587871 2.428953 3.609079 10.453287 1.547258 13 C 4.676126 3.424842 4.416669 11.841373 1.535096 14 C 3.026077 5.383558 7.029980 10.099528 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525190 4.317745 4.702917 12.939644 2.577687 17 C 5.504703 3.703667 4.731843 12.236856 2.548755 18 C 1.377609 5.989354 7.754176 6.865815 4.444596 19 C 6.855670 5.240291 5.255601 14.236376 3.867901 20 C 6.839787 4.733217 5.278856 13.589984 3.844840 21 C 6.058018 2.198941 1.324467 12.296034 3.606673 22 C 2.315168 6.471074 7.940671 7.774630 4.816461 23 C 7.399788 5.388329 5.502384 14.509187 4.332998 24 C 2.454815 6.710212 8.605064 5.395752 5.557419 25 C 6.398057 1.323694 1.353544 11.752187 4.127460 26 C 3.746092 7.844266 9.621077 4.833156 6.830100 27 C 2.830748 6.577593 8.655482 4.833741 5.641665 28 C 4.880647 8.714332 10.557673 3.511186 7.934388 29 C 4.216400 7.588742 9.681999 3.511445 6.933097 30 C 5.073935 8.604471 10.590386 2.591977 7.984436 31 C 6.468496 9.740356 11.731572 1.163402 9.303318 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968561 2.734477 4.159905 9.480733 2.160943 34 H 4.072881 3.303541 3.919839 11.137328 2.194398 35 H 2.799421 5.293260 7.178469 9.319606 2.833946 36 H 4.064479 5.510466 6.986893 11.066660 2.768327 37 H 3.257138 6.387248 7.988575 10.134779 3.502390 38 H 3.792950 1.917717 4.052221 9.744495 1.934181 39 H 5.279601 3.545942 4.959969 11.538153 2.710545 40 H 7.586469 6.078226 5.814305 15.074076 4.730549 41 H 7.581752 5.306504 5.862126 14.000326 4.714281 42 H 6.411571 3.228129 2.153178 12.902111 4.016853 43 H 3.359286 7.332855 8.684282 7.746506 5.836390 44 H 7.099373 2.103221 2.150446 11.912070 4.961053 45 H 4.111186 8.215475 9.827837 5.633539 7.108110 46 H 2.449407 5.889174 8.048954 5.652403 4.881294 47 H 5.847216 9.637177 11.398227 3.494347 8.904605 48 H 4.844645 7.766254 9.923137 3.495020 7.271943 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456913 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585993 6.197328 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583227 7.054540 5.333740 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689077 8.337984 6.625892 4.732209 27 C 5.223853 5.876645 7.086711 5.359241 4.123781 28 C 7.366349 7.826510 9.445898 7.697998 5.979922 29 C 6.586738 7.141867 8.356905 6.633953 5.509478 30 C 7.548960 8.030057 9.459905 7.706659 6.310243 31 C 8.923372 9.354439 10.760416 9.011865 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465543 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362578 6.835661 8.595073 6.947595 4.863984 46 H 4.570929 5.313063 6.256340 4.578571 3.716678 47 H 8.305854 8.711116 10.422617 8.681140 6.876337 48 H 7.049107 7.596005 8.616051 6.950659 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827702 4.543817 4.997724 22 C 6.662662 7.301190 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809786 1.470284 9.276031 9.177972 25 C 4.912269 4.342228 7.250699 5.585236 5.076678 26 C 9.127132 9.158304 2.511244 10.494083 10.524979 27 C 8.141444 7.607248 2.482764 9.440194 8.975475 28 C 10.326674 10.156572 3.780618 11.685547 11.535630 29 C 9.462913 8.776605 3.762793 10.744862 10.134655 30 C 10.483257 9.991351 4.273867 11.805503 11.364385 31 C 11.829936 11.210472 5.702423 13.137657 12.573660 32 H 2.737814 3.858766 4.307634 3.969729 4.826262 33 H 4.140015 4.492556 3.631945 5.471890 5.749149 34 H 2.893266 4.122093 4.798447 4.169408 5.116614 35 H 4.551060 3.846272 4.098306 5.569249 4.994396 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102597 4.405538 5.371460 43 H 7.581446 8.341010 2.220576 8.923362 9.593657 44 H 5.798576 4.892433 7.953259 6.368211 5.533493 45 H 9.240325 9.540974 2.745890 10.611601 10.883455 46 H 7.391815 6.661240 2.670875 8.643313 8.014895 47 H 11.250932 11.180281 4.655777 12.619522 12.558973 48 H 9.811088 8.868352 4.630101 11.037160 10.191597 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823431 2.538618 9.812043 0.000000 25 C 2.090996 7.662945 5.632887 7.946848 0.000000 26 C 8.830242 3.025627 11.106181 1.403779 9.024794 27 C 8.032885 3.778118 9.783951 1.403215 7.807832 28 C 9.876309 4.409610 12.213751 2.425955 9.857738 29 C 9.167460 4.960032 11.019386 2.426836 8.751982 30 C 10.034484 5.219198 12.180156 2.803776 9.737866 31 C 11.263343 6.624126 13.451900 4.232350 10.817676 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824892 6.132038 4.663797 3.871284 34 H 2.646806 4.614909 5.108097 6.065311 4.137732 35 H 6.410597 4.871282 5.727700 4.901450 6.527718 36 H 6.153623 5.781509 4.316248 6.398545 6.582296 37 H 7.009708 4.634065 5.932964 5.355650 7.593196 38 H 3.677149 5.671167 5.124531 5.635076 3.138958 39 H 4.687796 7.285973 3.372928 7.434840 4.276838 40 H 5.058135 8.515191 2.162733 9.989965 6.336339 41 H 5.779368 9.439990 2.145523 9.850648 5.539568 42 H 1.081145 6.945167 5.175750 8.213070 3.150613 43 H 7.614999 1.080595 9.826188 2.948846 8.471490 44 H 3.136743 8.480605 6.223374 8.508407 1.081491 45 H 8.948817 2.727887 11.342878 2.165832 9.369422 46 H 7.466759 4.044492 8.888301 2.147339 7.141245 47 H 10.706379 5.068262 13.198811 3.408811 10.746599 48 H 9.522122 5.902193 11.179466 3.409985 8.886832 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520828 8.394508 33 H 5.709001 5.019943 6.821927 6.254607 7.062831 34 H 7.066314 6.557769 8.293674 7.863617 8.651905 35 H 6.254997 4.669761 7.192701 5.859570 7.028232 36 H 7.706563 6.350929 8.763828 7.593386 8.719439 37 H 6.541214 5.516441 7.632888 6.771294 7.738040 38 H 6.935118 5.328777 7.797748 6.404076 7.570804 39 H 8.812847 7.053870 9.703377 8.130894 9.404702 40 H 11.149483 10.261834 12.389683 11.593947 12.599085 41 H 11.223919 9.516647 12.161603 10.598264 11.881843 42 H 9.152591 8.580223 10.278455 9.770510 10.565509 43 H 2.917210 4.325201 4.254246 5.325424 5.300692 44 H 9.583786 8.221603 10.304607 9.045265 10.061260 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382604 3.251911 0.000000 34 H 10.015072 2.606379 1.778881 0.000000 35 H 8.269180 3.059450 4.266261 4.749375 0.000000 36 H 9.998153 2.496839 4.716691 4.527046 1.776031 37 H 9.045684 2.473871 4.854810 4.877635 1.774132 38 H 8.740662 4.034336 2.600975 3.460924 3.492644 39 H 10.555179 4.319272 4.530193 4.581160 3.546191 40 H 13.957921 4.494148 6.149627 4.650796 6.438280 41 H 13.028271 5.806233 6.602098 6.116077 5.556459 42 H 11.840192 4.914936 3.580347 2.546722 6.846332 43 H 6.635009 5.143131 4.667247 5.397762 5.926851 44 H 11.044514 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868258 7.052306 6.736075 46 H 4.596569 5.573801 4.582451 6.085467 3.783583 47 H 2.676179 8.956407 7.685791 9.113599 8.221463 48 H 2.676178 8.048917 6.775429 8.409899 6.060282 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412164 0.000000 40 H 4.931368 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420184 7.187037 4.508453 5.357785 4.701598 43 H 6.815407 5.592375 6.667625 8.347280 9.354832 44 H 7.266329 8.338927 3.662992 4.661167 7.154565 45 H 8.031594 6.781828 7.433633 9.307541 11.178273 46 H 5.501249 4.870117 4.465371 6.052589 9.516709 47 H 9.757916 8.562263 8.810764 10.753821 13.285718 48 H 7.826637 7.162415 6.520289 8.117470 11.943692 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485516 7.610398 0.000000 44 H 5.807186 4.167815 9.291419 0.000000 45 H 11.654928 9.149002 2.249728 10.010156 0.000000 46 H 8.508142 8.074634 4.798811 7.531795 4.298448 47 H 13.207330 11.061460 4.700635 11.199021 2.451514 48 H 10.550410 10.211826 6.348173 9.065306 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112077320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3043 1662. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003146 -0.000002116 2 9 0.000000340 -0.000002324 -0.000000718 3 9 -0.000000090 0.000001430 -0.000000191 4 8 -0.000000175 0.000001452 0.000000571 5 7 -0.000000049 -0.000001059 0.000003051 6 7 0.000000129 -0.000000216 -0.000001404 7 7 -0.000000100 0.000000399 0.000003566 8 7 0.000000008 -0.000001227 0.000005313 9 7 -0.000000213 0.000002474 -0.000000058 10 6 0.000000053 0.000000067 0.000000084 11 6 0.000000097 -0.000000373 -0.000001694 12 6 0.000000135 -0.000001416 0.000001308 13 6 0.000000022 0.000000437 0.000000060 14 6 -0.000000016 0.000001086 -0.000002857 15 6 0.000000168 -0.000001080 -0.000001600 16 6 -0.000000045 -0.000000817 -0.000000383 17 6 -0.000000321 0.000001990 0.000000217 18 6 0.000000184 -0.000001195 -0.000001435 19 6 0.000000079 -0.000000460 -0.000000561 20 6 -0.000000357 0.000002320 0.000000315 21 6 -0.000000026 -0.000001723 0.000003843 22 6 0.000000395 -0.000002833 -0.000001859 23 6 -0.000000124 0.000001094 -0.000000119 24 6 0.000000084 -0.000000443 -0.000001184 25 6 -0.000000298 0.000000265 0.000005200 26 6 0.000000258 -0.000001345 -0.000001261 27 6 -0.000000083 0.000001242 -0.000000810 28 6 0.000000138 -0.000000560 -0.000001163 29 6 -0.000000071 0.000001972 -0.000000340 30 6 0.000000029 0.000001109 -0.000000657 31 6 -0.000000578 0.000001690 -0.000000098 32 1 0.000000231 -0.000001352 -0.000002123 33 1 0.000000143 -0.000001491 0.000001429 34 1 0.000000256 -0.000002509 0.000000894 35 1 -0.000000153 0.000002076 -0.000002444 36 1 -0.000000088 0.000001576 -0.000002912 37 1 0.000000066 0.000000727 -0.000004099 38 1 -0.000000276 0.000001568 0.000001823 39 1 -0.000000354 0.000002944 0.000000642 40 1 0.000000225 -0.000001446 -0.000000827 41 1 -0.000000437 0.000003570 0.000000537 42 1 0.000000263 -0.000003032 0.000003419 43 1 0.000000529 -0.000003814 -0.000002019 44 1 -0.000000366 0.000001170 0.000006079 45 1 0.000000383 -0.000002638 -0.000001598 46 1 -0.000000217 0.000001917 -0.000000642 47 1 0.000000167 -0.000001331 -0.000001075 48 1 -0.000000418 0.000003254 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000038 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 86 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00224 0.00301 0.00339 0.00477 Eigenvalues --- 0.00542 0.00987 0.01229 0.01398 0.01496 Eigenvalues --- 0.01800 0.01835 0.01927 0.02062 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02165 0.02175 Eigenvalues --- 0.02187 0.02191 0.02204 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02458 Eigenvalues --- 0.02506 0.02753 0.02967 0.03712 0.03846 Eigenvalues --- 0.04777 0.04907 0.05256 0.05591 0.05631 Eigenvalues --- 0.05676 0.05896 0.06108 0.06307 0.06718 Eigenvalues --- 0.07302 0.07998 0.08850 0.09352 0.12362 Eigenvalues --- 0.13891 0.14775 0.15285 0.15927 0.15999 Eigenvalues --- 0.16003 0.16005 0.16011 0.16018 0.16034 Eigenvalues --- 0.16049 0.16109 0.16280 0.16500 0.17444 Eigenvalues --- 0.18079 0.18512 0.19829 0.21244 0.21989 Eigenvalues --- 0.22482 0.22757 0.23219 0.23721 0.24034 Eigenvalues --- 0.24141 0.24419 0.24747 0.24961 0.25024 Eigenvalues --- 0.25306 0.25780 0.25884 0.26443 0.26654 Eigenvalues --- 0.28127 0.28658 0.29334 0.30781 0.31589 Eigenvalues --- 0.32503 0.32979 0.33863 0.34440 0.34468 Eigenvalues --- 0.34533 0.34539 0.34790 0.34980 0.35304 Eigenvalues --- 0.35400 0.35424 0.35471 0.35504 0.35547 Eigenvalues --- 0.35581 0.35629 0.35884 0.36091 0.36196 Eigenvalues --- 0.38627 0.41117 0.41934 0.42066 0.42448 Eigenvalues --- 0.42879 0.43607 0.44229 0.45413 0.45916 Eigenvalues --- 0.46630 0.46990 0.47274 0.47502 0.47687 Eigenvalues --- 0.47726 0.48669 0.49849 0.51855 0.52416 Eigenvalues --- 0.53253 0.54462 0.55441 0.57167 0.61640 Eigenvalues --- 0.62971 0.65299 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.55857430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.98168729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 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-0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.575872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751472 -1.714676 2.562738 2 9 0 -3.569169 -1.142524 1.732019 3 9 0 -7.010386 -1.112117 -1.438028 4 8 0 -0.873540 0.290072 -1.258583 5 7 0 -2.130555 2.040715 0.730566 6 7 0 1.550236 -1.017784 0.229927 7 7 0 -1.823211 2.743066 -0.382373 8 7 0 -3.484581 3.761599 0.750881 9 7 0 8.660768 0.930101 -1.670596 10 6 0 -1.561271 -0.209893 -0.138848 11 6 0 -0.886741 -1.562349 0.256204 12 6 0 -1.438025 0.801592 1.025505 13 6 0 -3.038202 -0.457638 -0.476217 14 6 0 -0.805335 -2.513825 -0.940671 15 6 0 0.478390 -1.383435 0.866253 16 6 0 -3.968976 -0.907372 0.461943 17 6 0 -3.519369 -0.242638 -1.770084 18 6 0 2.652130 -0.968645 1.055289 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851026 -0.456732 -2.113534 21 6 0 -3.121969 2.659720 1.390090 22 6 0 2.404186 -1.316177 2.361062 23 6 0 -5.722447 -0.899752 -1.130606 24 6 0 3.948817 -0.565556 0.491500 25 6 0 -2.665508 3.762676 -0.326708 26 6 0 5.113863 -0.522976 1.273453 27 6 0 4.033653 -0.211744 -0.863725 28 6 0 6.325781 -0.139596 0.723565 29 6 0 5.240626 0.173267 -1.425504 30 6 0 6.396687 0.211787 -0.633146 31 6 0 7.644527 0.607673 -1.204980 32 1 0 -1.527090 -2.012033 1.020991 33 1 0 -0.380015 1.026577 1.182306 34 1 0 -1.859183 0.401357 1.947538 35 1 0 -0.152170 -2.100678 -1.710670 36 1 0 -1.796857 -2.678066 -1.370208 37 1 0 -0.403985 -3.479843 -0.623455 38 1 0 -1.072155 1.245348 -1.315323 39 1 0 -2.815618 0.095444 -2.522215 40 1 0 -5.989091 -1.482409 0.935024 41 1 0 -5.210916 -0.286337 -3.121918 42 1 0 -3.535365 2.283087 2.315360 43 1 0 3.087297 -1.361176 3.197136 44 1 0 -2.679801 4.528960 -1.089745 45 1 0 5.081073 -0.792492 2.323801 46 1 0 3.135119 -0.243079 -1.469360 47 1 0 7.219490 -0.110885 1.337646 48 1 0 5.294225 0.444933 -2.474438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436822 0.000000 3 F 8.753036 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076012 3.633941 6.201282 2.932840 0.000000 6 N 2.562360 5.336680 8.722111 3.130630 4.811786 7 N 5.930779 4.755716 6.548559 2.772508 1.351440 8 N 7.156575 5.002020 6.401229 4.786124 2.189804 9 N 9.352697 12.862540 15.805373 9.564645 11.110882 10 C 3.861570 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672681 2.969936 6.386117 2.407769 1.449832 13 C 5.017671 2.372193 4.139042 2.420109 2.919233 14 C 3.916141 4.081975 6.380816 2.822686 5.029222 15 C 1.749959 4.146121 7.839967 3.023784 4.306949 16 C 5.229504 1.352123 3.591933 3.738422 3.484705 17 C 6.259420 3.616214 3.612957 2.746967 3.660022 18 C 2.538005 6.260412 9.980051 4.400991 5.660015 19 C 6.536674 2.333962 2.345280 4.868687 4.524219 20 C 7.405264 4.111174 2.355563 4.136309 4.661235 21 C 5.959362 3.843692 6.111039 4.205488 1.342028 22 C 1.711998 6.008895 10.154255 5.140560 5.872914 23 C 7.497768 3.590287 1.341042 4.994393 5.001200 24 C 3.979136 7.641459 11.141182 5.200963 6.618803 25 C 7.072909 5.395919 6.623942 4.017277 2.090252 26 C 4.702431 8.717176 12.437710 6.551431 7.703819 27 C 4.977165 8.087468 11.095553 4.948563 6.753725 28 C 6.077529 9.996644 13.545170 7.479556 8.732893 29 C 6.294674 9.450595 12.318266 6.117560 7.903816 30 C 6.767082 10.331818 13.496302 7.297500 8.827149 31 C 8.191655 11.723316 14.757319 8.524155 10.067382 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271135 3.895881 7.443251 2.596911 2.072905 34 H 3.416370 2.313886 6.347248 3.356052 2.059650 35 H 4.384927 4.944294 6.934458 2.537802 5.198536 36 H 4.784367 3.888803 5.444050 3.110436 5.176050 37 H 3.821351 4.585816 7.064997 3.851770 5.940621 38 H 5.208332 4.606876 6.390250 0.977354 2.436900 39 H 6.469731 4.494320 4.497749 2.325148 3.851491 40 H 6.938198 2.570359 2.609891 5.841444 5.229007 41 H 8.360953 5.195103 2.599133 4.755743 5.453937 42 H 5.866880 3.475088 6.139308 4.881649 2.131621 43 H 2.446120 6.819305 11.113504 6.186136 6.699463 44 H 8.006077 6.396801 7.120185 4.610776 3.131544 45 H 4.433166 8.677523 12.667158 7.032982 7.910312 46 H 4.909703 7.483669 10.182705 4.049447 6.146764 47 H 6.775563 10.845044 14.532591 8.508719 9.613598 48 H 7.118544 9.938514 12.445963 6.288371 8.242932 6 7 8 9 10 6 N 0.000000 7 N 5.089111 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613535 10.717285 12.703953 0.000000 10 C 3.235763 2.974539 4.501498 10.398843 0.000000 11 C 2.497218 4.452118 5.944569 10.053845 1.562113 12 C 3.587865 2.428953 3.609079 10.453282 1.547258 13 C 4.676127 3.424838 4.416672 11.841379 1.535096 14 C 3.026079 5.383556 7.029983 10.099531 2.553912 15 C 1.299025 4.887171 6.495369 8.873520 2.558837 16 C 5.525190 4.317739 4.702916 12.939647 2.577687 17 C 5.504707 3.703663 4.731848 12.236869 2.548755 18 C 1.377609 5.989353 7.754166 6.865815 4.444594 19 C 6.855670 5.240284 5.255600 14.236381 3.867901 20 C 6.839792 4.733211 5.278861 13.589999 3.844841 21 C 6.058012 2.198941 1.324467 12.296027 3.606675 22 C 2.315168 6.471073 7.940659 7.774629 4.816458 23 C 7.399791 5.388322 5.502384 14.509198 4.332998 24 C 2.454815 6.710212 8.605053 5.395752 5.557419 25 C 6.398057 1.323694 1.353544 11.752193 4.127460 26 C 3.746093 7.844220 9.621013 4.833156 6.830083 27 C 2.830748 6.577649 8.655533 4.833740 5.641687 28 C 4.880648 8.714294 10.557616 3.511185 7.934374 29 C 4.216401 7.588794 9.682046 3.511444 6.933116 30 C 5.073936 8.604475 10.590380 2.591976 7.984438 31 C 6.468497 9.740362 11.731568 1.163402 9.303320 32 H 3.329301 4.966698 6.102423 10.940441 2.143387 33 H 2.968553 2.734478 4.159904 9.480724 2.160943 34 H 4.072872 3.303541 3.919838 11.137317 2.194399 35 H 2.799422 5.293260 7.178473 9.319609 2.833947 36 H 4.064480 5.510461 6.986896 11.066663 2.768325 37 H 3.257142 6.387247 7.988576 10.134785 3.502389 38 H 3.792954 1.917718 4.052224 9.744506 1.934180 39 H 5.279607 3.545941 4.959976 11.538169 2.710545 40 H 7.586468 6.078218 5.814302 15.074079 4.730549 41 H 7.581758 5.306499 5.862132 14.000345 4.714282 42 H 6.411562 3.228129 2.153177 12.902097 4.016856 43 H 3.359286 7.332856 8.684271 7.746505 5.836388 44 H 7.099375 2.103221 2.150446 11.912081 4.961052 45 H 4.111188 8.215393 9.827728 5.633538 7.108080 46 H 2.449408 5.889282 8.049058 5.652402 4.881336 47 H 5.847217 9.637113 11.398138 3.494347 8.904583 48 H 4.844645 7.766341 9.923225 3.495020 7.271974 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526977 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505906 2.910730 3.876305 2.488113 0.000000 16 C 3.157767 3.105458 1.395974 3.815316 4.491009 17 C 3.574663 3.638369 1.397083 3.634859 4.922781 18 C 3.676225 4.456904 5.914940 4.280829 2.221020 19 C 4.438911 4.407588 2.451918 4.834994 5.829536 20 C 4.749064 4.804740 2.442773 4.687735 6.175806 21 C 4.909970 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585983 6.197324 4.757817 2.438784 23 C 5.074084 5.089171 2.798010 5.178735 6.532363 24 C 4.942831 5.583217 7.054541 5.333744 3.585140 25 C 5.644439 3.478967 4.239375 6.575078 6.147333 26 C 6.174329 6.689035 8.337971 6.625913 4.732210 27 C 5.223854 5.876674 7.086731 5.359226 4.123782 28 C 7.366351 7.826473 9.445888 7.698017 5.979923 29 C 6.586739 7.141892 8.356924 6.633941 5.509480 30 C 7.548962 8.030050 9.459909 7.706663 6.310243 31 C 8.923373 9.354433 10.760422 9.011869 7.720624 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133513 35 H 2.167484 4.190852 3.542969 1.090969 2.748195 36 H 2.172177 4.239837 2.696378 1.092975 3.443048 37 H 2.164171 4.703083 4.011795 1.093114 2.718960 38 H 3.222924 2.410448 2.733057 3.787208 3.751528 39 H 3.766758 3.870753 2.131092 3.653876 4.951696 40 H 5.147928 5.092843 3.427755 5.608332 6.468604 41 H 5.633685 5.711341 3.427793 5.397100 7.034012 42 H 5.103206 2.873568 3.943558 6.408211 5.626146 43 H 4.947982 5.465536 7.199419 5.796777 3.498558 44 H 6.490816 4.462014 5.036967 7.289491 6.982586 45 H 6.362581 6.835591 8.595048 6.947629 4.863985 46 H 4.570930 5.313128 6.256377 4.578534 3.716679 47 H 8.305856 8.711062 10.422599 8.681167 6.876338 48 H 7.049108 7.596051 8.616081 6.950634 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826216 0.000000 19 C 1.385339 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160934 2.425642 0.000000 21 C 3.781934 4.309097 6.827689 4.543818 4.997730 22 C 6.662654 7.301189 1.373790 8.015523 8.567308 23 C 2.368740 2.386270 8.655427 1.387125 1.386286 24 C 7.925222 7.809791 1.470284 9.276030 9.177978 25 C 4.912265 4.342228 7.250695 5.585230 5.076676 26 C 9.127117 9.158297 2.511244 10.494070 10.524974 27 C 8.141459 7.607272 2.482765 9.440210 8.975498 28 C 10.326662 10.156569 3.780619 11.685537 11.535628 29 C 9.462928 8.776630 3.762793 10.744878 10.134680 30 C 10.483258 9.991362 4.273867 11.805506 11.364397 31 C 11.829938 11.210484 5.702423 13.137661 12.573674 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492556 3.631934 5.471890 5.749149 34 H 2.893266 4.122095 4.798432 4.169408 5.116615 35 H 4.551069 3.846280 4.098308 5.569260 4.994407 36 H 3.348168 3.009694 5.347770 4.130168 3.849000 37 H 4.528228 4.636796 4.296992 5.490221 5.579938 38 H 4.022990 2.899960 4.938812 5.077768 4.220674 39 H 3.352771 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929842 3.401649 1.084155 42 H 3.715132 4.803166 7.102579 4.405544 5.371469 43 H 7.581438 8.341010 2.220576 8.923353 9.593655 44 H 5.798571 4.892432 7.953258 6.368203 5.533489 45 H 9.240297 9.540956 2.745891 10.611577 10.883440 46 H 7.391845 6.661280 2.670876 8.643341 8.014931 47 H 11.250911 11.180270 4.655776 12.619504 12.558965 48 H 9.811113 8.868388 4.630102 11.037186 10.191632 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078016 8.854791 0.000000 24 C 7.823418 2.538618 9.812046 0.000000 25 C 2.090996 7.662940 5.632882 7.946845 0.000000 26 C 8.830180 3.025626 11.106172 1.403779 9.024740 27 C 8.032927 3.778119 9.783970 1.403216 7.807891 28 C 9.876254 4.409609 12.213746 2.425955 9.857691 29 C 9.167498 4.960032 11.019406 2.426837 8.752038 30 C 10.034474 5.219197 12.180164 2.803776 9.737869 31 C 11.263335 6.624125 13.451909 4.232350 10.817681 32 H 4.950268 4.211286 4.844333 5.688428 6.038175 33 H 3.198225 3.824884 6.132038 4.663784 3.871284 34 H 2.646806 4.614893 5.108098 6.065297 4.137731 35 H 6.410601 4.871283 5.727712 4.901453 6.527720 36 H 6.153627 5.781512 4.316256 6.398548 6.582294 37 H 7.009710 4.634071 5.932968 5.355659 7.593196 38 H 3.677152 5.671170 5.124529 5.635081 3.138960 39 H 4.687803 7.285975 3.372928 7.434849 4.276842 40 H 5.058134 8.515182 2.162733 9.989963 6.336331 41 H 5.779375 9.439990 2.145523 9.850657 5.539567 42 H 1.081145 6.945147 5.175758 8.213051 3.150613 43 H 7.614985 1.080595 9.826182 2.948846 8.471487 44 H 3.136743 8.480603 6.223366 8.508407 1.081491 45 H 8.948713 2.727885 11.342860 2.165832 9.369326 46 H 7.466849 4.044494 8.888332 2.147339 7.141358 47 H 10.706296 5.068260 13.198799 3.408811 10.746522 48 H 9.522194 5.902194 11.179496 3.409985 8.886929 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718233 3.718375 2.452914 2.452770 1.428574 32 H 6.810527 6.141259 8.078494 7.520828 8.394509 33 H 5.708950 5.019975 6.821884 6.254632 7.062821 34 H 7.066268 6.557790 8.293635 7.863633 8.651893 35 H 6.255017 4.669743 7.192718 5.859556 7.028235 36 H 7.706582 6.350915 8.763844 7.593374 8.719443 37 H 6.541251 5.516415 7.632920 6.771273 7.738047 38 H 6.935095 5.328821 7.797730 6.404116 7.570814 39 H 8.812843 7.053898 9.703377 8.130923 9.404717 40 H 11.149468 10.261847 12.389671 11.593960 12.599086 41 H 11.223918 9.516672 12.161605 10.598292 11.881859 42 H 9.152524 8.580257 10.278395 9.770539 10.565493 43 H 2.917208 4.325202 4.254244 5.325424 5.300692 44 H 9.583734 8.221668 10.304563 9.045328 10.061268 45 H 1.084871 3.405096 2.129866 3.874976 3.388650 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382595 3.251916 0.000000 34 H 10.015061 2.606382 1.778881 0.000000 35 H 8.269182 3.059450 4.266257 4.749374 0.000000 36 H 9.998156 2.496840 4.716688 4.527048 1.776031 37 H 9.045690 2.473870 4.854809 4.877634 1.774132 38 H 8.740672 4.034336 2.600975 3.460925 3.492644 39 H 10.555194 4.319269 4.530194 4.581162 3.546197 40 H 13.957923 4.494146 6.149626 4.650796 6.438292 41 H 13.028289 5.806229 6.602098 6.116079 5.556470 42 H 11.840177 4.914939 3.580344 2.546721 6.846336 43 H 6.635008 5.143130 4.667243 5.397748 5.926851 44 H 11.044524 6.969114 4.766332 5.189953 7.122258 45 H 4.580836 6.844881 5.868177 7.052233 6.736107 46 H 4.596568 5.573799 4.582524 6.085519 3.783540 47 H 2.676178 8.956410 7.685729 9.113543 8.221489 48 H 2.676178 8.048916 6.775477 8.409935 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990161 4.822092 0.000000 39 H 3.171332 4.712106 2.412164 0.000000 40 H 4.931381 6.132863 6.056483 4.951066 0.000000 41 H 4.521576 6.288670 4.768562 2.498570 4.300572 42 H 6.420191 7.187040 4.508456 5.357794 4.701602 43 H 6.815408 5.592380 6.667631 8.347283 9.354821 44 H 7.266325 8.338927 3.662993 4.661168 7.154555 45 H 8.031625 6.781890 7.433588 9.307525 11.178248 46 H 5.501216 4.870057 4.465456 6.052634 9.516733 47 H 9.757940 8.562311 8.810731 10.753813 13.285699 48 H 7.826614 7.162374 6.520353 8.117511 11.943714 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485516 7.610377 0.000000 44 H 5.807182 4.167815 9.291419 0.000000 45 H 11.654916 9.148894 2.249724 10.010060 0.000000 46 H 8.508179 8.074712 4.798813 7.531916 4.298448 47 H 13.207327 11.061371 4.700633 11.198944 2.451513 48 H 10.550449 10.211887 6.348174 9.065414 4.959813 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741251 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112311925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2834 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000484 -0.000003089 -0.000002048 2 9 0.000000265 -0.000002320 -0.000000805 3 9 -0.000000340 0.000001388 -0.000000264 4 8 -0.000000305 0.000001594 0.000000694 5 7 0.000000179 -0.000000963 0.000002677 6 7 -0.000000102 -0.000000301 -0.000001333 7 7 -0.000000523 0.000000244 0.000004207 8 7 -0.000000281 -0.000000824 0.000005028 9 7 -0.000000377 0.000002402 0.000000024 10 6 -0.000000160 0.000000060 0.000000093 11 6 0.000000162 -0.000000394 -0.000001643 12 6 0.000000043 -0.000001226 0.000001328 13 6 -0.000000194 0.000000354 -0.000000029 14 6 -0.000000049 0.000001141 -0.000002793 15 6 0.000000223 -0.000001038 -0.000001841 16 6 0.000000534 -0.000000644 -0.000000611 17 6 -0.000000097 0.000001967 0.000000619 18 6 0.000000296 -0.000001106 -0.000001431 19 6 -0.000000010 -0.000000532 -0.000000398 20 6 -0.000000104 0.000002413 0.000000158 21 6 0.000000416 -0.000002236 0.000003874 22 6 0.000000412 -0.000002870 -0.000001876 23 6 -0.000000144 0.000001069 -0.000000111 24 6 0.000000057 -0.000000455 -0.000001150 25 6 0.000000022 0.000000267 0.000004996 26 6 0.000000208 -0.000001357 -0.000001291 27 6 -0.000000184 0.000001187 -0.000000614 28 6 0.000000110 -0.000000646 -0.000000954 29 6 -0.000000331 0.000002012 -0.000000563 30 6 -0.000000188 0.000000988 -0.000000387 31 6 0.000000166 0.000001938 -0.000000471 32 1 0.000000262 -0.000001359 -0.000002147 33 1 0.000000077 -0.000001508 0.000001436 34 1 0.000000297 -0.000002493 0.000000858 35 1 -0.000000161 0.000002054 -0.000002450 36 1 -0.000000065 0.000001561 -0.000002921 37 1 0.000000091 0.000000694 -0.000004118 38 1 -0.000000192 0.000001462 0.000001753 39 1 -0.000000452 0.000002929 0.000000657 40 1 0.000000176 -0.000001469 -0.000000792 41 1 -0.000000472 0.000003558 0.000000533 42 1 0.000000160 -0.000003069 0.000003555 43 1 0.000000568 -0.000003812 -0.000002010 44 1 -0.000000413 0.000001221 0.000006096 45 1 0.000000327 -0.000002683 -0.000001623 46 1 -0.000000228 0.000001955 -0.000000669 47 1 0.000000209 -0.000001342 -0.000001115 48 1 -0.000000372 0.000003281 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000073 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 87 DE= -1.64D-11 DEPred=-7.58D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00212 0.00313 0.00344 0.00466 Eigenvalues --- 0.00540 0.00989 0.01234 0.01395 0.01497 Eigenvalues --- 0.01800 0.01824 0.01928 0.02063 0.02065 Eigenvalues --- 0.02128 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02459 Eigenvalues --- 0.02506 0.02745 0.02965 0.03792 0.03859 Eigenvalues --- 0.04775 0.04895 0.05247 0.05593 0.05630 Eigenvalues --- 0.05676 0.05878 0.06117 0.06321 0.06728 Eigenvalues --- 0.07357 0.07956 0.08879 0.09350 0.12321 Eigenvalues --- 0.14029 0.14825 0.15470 0.15930 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16020 0.16037 Eigenvalues --- 0.16068 0.16109 0.16295 0.16504 0.17438 Eigenvalues --- 0.18104 0.18450 0.19787 0.21433 0.22106 Eigenvalues --- 0.22522 0.22781 0.23164 0.23686 0.24053 Eigenvalues --- 0.24142 0.24436 0.24748 0.24962 0.25018 Eigenvalues --- 0.25304 0.25772 0.25887 0.26532 0.26666 Eigenvalues --- 0.28137 0.28667 0.29332 0.30869 0.31869 Eigenvalues --- 0.32446 0.33027 0.34075 0.34441 0.34484 Eigenvalues --- 0.34538 0.34550 0.34790 0.34971 0.35327 Eigenvalues --- 0.35400 0.35426 0.35483 0.35501 0.35563 Eigenvalues --- 0.35575 0.35628 0.35888 0.36088 0.36192 Eigenvalues --- 0.38803 0.41102 0.41933 0.42075 0.42423 Eigenvalues --- 0.42911 0.43573 0.44266 0.45889 0.45975 Eigenvalues --- 0.46619 0.47014 0.47296 0.47562 0.47684 Eigenvalues --- 0.47789 0.48683 0.49898 0.52088 0.52415 Eigenvalues --- 0.53313 0.54760 0.55403 0.57184 0.61568 Eigenvalues --- 0.63112 0.65229 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.52123423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20535 0.79465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 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3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00001 0.00000 0.00001 0.00239 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13956 0.00000 0.00001 -0.00000 0.00001 -3.13955 D105 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D111 3.13961 -0.00000 -0.00001 0.00000 -0.00001 3.13960 D112 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.740431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714687 2.562745 2 9 0 -3.569170 -1.142508 1.732027 3 9 0 -7.010388 -1.112119 -1.438019 4 8 0 -0.873538 0.290055 -1.258588 5 7 0 -2.130545 2.040718 0.730547 6 7 0 1.550233 -1.017786 0.229935 7 7 0 -1.823199 2.743059 -0.382398 8 7 0 -3.484564 3.761607 0.750848 9 7 0 8.660752 0.930139 -1.670592 10 6 0 -1.561270 -0.209898 -0.138849 11 6 0 -0.886743 -1.562354 0.256214 12 6 0 -1.438019 0.801595 1.025496 13 6 0 -3.038201 -0.457643 -0.476215 14 6 0 -0.805339 -2.513839 -0.940654 15 6 0 0.478388 -1.383439 0.866261 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519369 -0.242652 -1.770084 18 6 0 2.652128 -0.968651 1.055295 19 6 0 -5.304184 -1.134720 0.170924 20 6 0 -4.851026 -0.456746 -2.113532 21 6 0 -3.121956 2.659733 1.390066 22 6 0 2.404187 -1.316189 2.361067 23 6 0 -5.722448 -0.899755 -1.130599 24 6 0 3.948813 -0.565557 0.491505 25 6 0 -2.665491 3.762672 -0.326742 26 6 0 5.113874 -0.523040 1.273440 27 6 0 4.033632 -0.211674 -0.863702 28 6 0 6.325789 -0.139650 0.723551 29 6 0 5.240602 0.173348 -1.425482 30 6 0 6.396677 0.211805 -0.633141 31 6 0 7.644514 0.607703 -1.204975 32 1 0 -1.527094 -2.012031 1.021004 33 1 0 -0.380008 1.026577 1.182295 34 1 0 -1.859179 0.401369 1.947532 35 1 0 -0.152174 -2.100699 -1.710656 36 1 0 -1.796862 -2.678081 -1.370190 37 1 0 -0.403992 -3.479856 -0.623431 38 1 0 -1.072149 1.245332 -1.315336 39 1 0 -2.815617 0.095421 -2.522218 40 1 0 -5.989093 -1.482393 0.935036 41 1 0 -5.210915 -0.286358 -3.121917 42 1 0 -3.535354 2.283108 2.315340 43 1 0 3.087299 -1.361186 3.197140 44 1 0 -2.679781 4.528951 -1.089785 45 1 0 5.081098 -0.792619 2.323772 46 1 0 3.135086 -0.242961 -1.469323 47 1 0 7.219509 -0.110990 1.337618 48 1 0 5.294187 0.445070 -2.474402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753038 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076026 3.633942 6.201284 2.932840 0.000000 6 N 2.562360 5.336677 8.722110 3.130626 4.811776 7 N 5.930793 4.755716 6.548562 2.772507 1.351440 8 N 7.156590 5.002021 6.401232 4.786122 2.189804 9 N 9.352697 12.862529 15.805364 9.564630 11.110848 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672695 2.969937 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139042 2.420109 2.919233 14 C 3.916135 4.081977 6.380816 2.822686 5.029222 15 C 1.749960 4.146121 7.839967 3.023785 4.306948 16 C 5.229508 1.352123 3.591933 3.738422 3.484706 17 C 6.259424 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260411 9.980051 4.400991 5.660011 19 C 6.536677 2.333962 2.345280 4.868687 4.524221 20 C 7.405267 4.111173 2.355563 4.136308 4.661237 21 C 5.959377 3.843692 6.111042 4.205488 1.342028 22 C 1.711999 6.008897 10.154256 5.140565 5.872922 23 C 7.497770 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641455 11.141179 5.200958 6.618791 25 C 7.072923 5.395920 6.623945 4.017276 2.090252 26 C 4.702432 8.717183 12.437714 6.551442 7.703842 27 C 4.977164 8.087451 11.095540 4.948533 6.753664 28 C 6.077530 9.996647 13.545172 7.479561 8.732905 29 C 6.294673 9.450577 12.318252 6.117531 7.903754 30 C 6.767082 10.331810 13.496295 7.297488 8.827122 31 C 8.191656 11.723306 14.757311 8.524141 10.067350 32 H 2.767173 2.330601 6.076442 3.305038 4.107711 33 H 3.271150 3.895880 7.443252 2.596912 2.072905 34 H 3.416384 2.313886 6.347248 3.356052 2.059650 35 H 4.384922 4.944295 6.934458 2.537801 5.198534 36 H 4.784362 3.888806 5.444050 3.110436 5.176051 37 H 3.821340 4.585818 7.064998 3.851769 5.940621 38 H 5.208342 4.606876 6.390250 0.977354 2.436900 39 H 6.469735 4.494320 4.497749 2.325148 3.851492 40 H 6.938201 2.570359 2.609891 5.841444 5.229008 41 H 8.360956 5.195103 2.599133 4.755742 5.453939 42 H 5.866896 3.475089 6.139310 4.881648 2.131621 43 H 2.446120 6.819307 11.113506 6.186141 6.699472 44 H 8.006091 6.396802 7.120188 4.610775 3.131544 45 H 4.433167 8.677541 12.667169 7.033007 7.910370 46 H 4.909701 7.483641 10.182684 4.049393 6.146665 47 H 6.775564 10.845053 14.532597 8.508733 9.613630 48 H 7.118543 9.938488 12.445942 6.288327 8.242841 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613534 10.717245 12.703908 0.000000 10 C 3.235759 2.974539 4.501498 10.398829 0.000000 11 C 2.497218 4.452118 5.944569 10.053843 1.562113 12 C 3.587857 2.428953 3.609079 10.453258 1.547258 13 C 4.676124 3.424839 4.416672 11.841367 1.535096 14 C 3.026083 5.383555 7.029983 10.099539 2.553912 15 C 1.299024 4.887171 6.495369 8.873519 2.558837 16 C 5.525187 4.317740 4.702917 12.939636 2.577687 17 C 5.504704 3.703665 4.731849 12.236857 2.548755 18 C 1.377609 5.989349 7.754162 6.865815 4.444593 19 C 6.855668 5.240285 5.255602 14.236371 3.867901 20 C 6.839789 4.733213 5.278863 13.589988 3.844841 21 C 6.058003 2.198941 1.324467 12.295988 3.606675 22 C 2.315168 6.471080 7.940668 7.774629 4.816462 23 C 7.399789 5.388324 5.502387 14.509188 4.332998 24 C 2.454815 6.710198 8.605039 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752147 4.127460 26 C 3.746092 7.844245 9.621041 4.833156 6.830092 27 C 2.830747 6.577580 8.655461 4.833740 5.641661 28 C 4.880647 8.714306 10.557631 3.511185 7.934378 29 C 4.216400 7.588723 9.681970 3.511444 6.933091 30 C 5.073935 8.604445 10.590347 2.591976 7.984427 31 C 6.468496 9.740326 11.731527 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968542 2.734479 4.159904 9.480697 2.160942 34 H 4.072865 3.303541 3.919839 11.137296 2.194398 35 H 2.799426 5.293258 7.178472 9.319616 2.833947 36 H 4.064484 5.510461 6.986897 11.066670 2.768326 37 H 3.257148 6.387246 7.988577 10.134800 3.502389 38 H 3.792948 1.917716 4.052222 9.744482 1.934181 39 H 5.279605 3.545943 4.959977 11.538157 2.710545 40 H 7.586466 6.078219 5.814304 15.074069 4.730549 41 H 7.581756 5.306501 5.862134 14.000334 4.714282 42 H 6.411553 3.228129 2.153177 12.902061 4.016856 43 H 3.359286 7.332865 8.684282 7.746506 5.836393 44 H 7.099364 2.103221 2.150446 11.912031 4.961052 45 H 4.111187 8.215454 9.827799 5.633538 7.108102 46 H 2.449407 5.889169 8.048944 5.652402 4.881292 47 H 5.847216 9.637148 11.398180 3.494346 8.904595 48 H 4.844644 7.766235 9.923111 3.495020 7.271937 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574663 3.638369 1.397083 3.634859 4.922781 18 C 3.676224 4.456901 5.914939 4.280830 2.221020 19 C 4.438910 4.407588 2.451918 4.834995 5.829536 20 C 4.749063 4.804740 2.442773 4.687734 6.175806 21 C 4.909970 2.534015 3.634288 6.129014 5.439125 22 C 3.914234 4.585990 6.197327 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178736 6.532363 24 C 4.942830 5.583208 7.054537 5.333746 3.585139 25 C 5.644438 3.478967 4.239376 6.575078 6.147332 26 C 6.174328 6.689053 8.337979 6.625902 4.732210 27 C 5.223853 5.876627 7.086711 5.359247 4.123781 28 C 7.366350 7.826483 9.445891 7.698009 5.979923 29 C 6.586738 7.141846 8.356903 6.633961 5.509478 30 C 7.548961 8.030031 9.459900 7.706669 6.310243 31 C 8.923372 9.354411 10.760411 9.011876 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828877 4.236819 3.133513 35 H 2.167484 4.190851 3.542969 1.090969 2.748195 36 H 2.172177 4.239837 2.696379 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718959 38 H 3.222925 2.410448 2.733058 3.787207 3.751529 39 H 3.766757 3.870753 2.131092 3.653875 4.951696 40 H 5.147928 5.092844 3.427755 5.608333 6.468604 41 H 5.633684 5.711341 3.427793 5.397099 7.034012 42 H 5.103207 2.873568 3.943559 6.408212 5.626146 43 H 4.947982 5.465543 7.199422 5.796774 3.498558 44 H 6.490816 4.462014 5.036968 7.289490 6.982586 45 H 6.362580 6.835637 8.595066 6.947606 4.863985 46 H 4.570929 5.313051 6.256343 4.578573 3.716678 47 H 8.305854 8.711087 10.422609 8.681152 6.876337 48 H 7.049107 7.595985 8.616050 6.950665 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826215 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781936 4.309098 6.827685 4.543820 4.997731 22 C 6.662657 7.301192 1.373789 8.015525 8.567309 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809788 1.470284 9.276027 9.177975 25 C 4.912266 4.342230 7.250691 5.585232 5.076679 26 C 9.127123 9.158303 2.511244 10.494075 10.524979 27 C 8.141441 7.607253 2.482764 9.440194 8.975482 28 C 10.326665 10.156572 3.780619 11.685539 11.535631 29 C 9.462909 8.776610 3.762793 10.744862 10.134662 30 C 10.483250 9.991353 4.273867 11.805499 11.364389 31 C 11.829928 11.210473 5.702423 13.137652 12.573664 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749149 34 H 2.893266 4.122094 4.798430 4.169408 5.116615 35 H 4.551069 3.846280 4.098308 5.569260 4.994407 36 H 3.348170 3.009694 5.347770 4.130169 3.849000 37 H 4.528230 4.636796 4.296992 5.490222 5.579938 38 H 4.022990 2.899961 4.938811 5.077768 4.220674 39 H 3.352771 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929842 3.401649 1.084155 42 H 3.715133 4.803166 7.102576 4.405545 5.371470 43 H 7.581440 8.341013 2.220576 8.923354 9.593657 44 H 5.798572 4.892433 7.953254 6.368205 5.533492 45 H 9.240313 9.540972 2.745891 10.611591 10.883453 46 H 7.391816 6.661248 2.670875 8.643317 8.014905 47 H 11.250920 11.180279 4.655776 12.619512 12.558973 48 H 9.811087 8.868358 4.630101 11.037162 10.191606 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078018 8.854792 0.000000 24 C 7.823406 2.538618 9.812043 0.000000 25 C 2.090996 7.662949 5.632885 7.946830 0.000000 26 C 8.830206 3.025627 11.106177 1.403779 9.024768 27 C 8.032863 3.778119 9.783955 1.403216 7.807817 28 C 9.876268 4.409610 12.213748 2.425955 9.857705 29 C 9.167431 4.960032 11.019390 2.426837 8.751959 30 C 10.034445 5.219198 12.180157 2.803776 9.737835 31 C 11.263300 6.624125 13.451900 4.232350 10.817640 32 H 4.950269 4.211286 4.844332 5.688428 6.038175 33 H 3.198225 3.824892 6.132038 4.663773 3.871284 34 H 2.646806 4.614900 5.108098 6.065289 4.137732 35 H 6.410600 4.871280 5.727712 4.901456 6.527718 36 H 6.153628 5.781509 4.316256 6.398551 6.582294 37 H 7.009711 4.634064 5.932968 5.355664 7.593195 38 H 3.677151 5.671176 5.124529 5.635073 3.138959 39 H 4.687804 7.285978 3.372928 7.434846 4.276843 40 H 5.058136 8.515183 2.162733 9.989959 6.336333 41 H 5.779377 9.439992 2.145523 9.850654 5.539570 42 H 1.081145 6.945155 5.175760 8.213040 3.150613 43 H 7.614995 1.080595 9.826184 2.948847 8.471497 44 H 3.136743 8.480611 6.223369 8.508393 1.081491 45 H 8.948778 2.727887 11.342873 2.165832 9.369394 46 H 7.466747 4.044492 8.888308 2.147339 7.141239 47 H 10.706332 5.068262 13.198807 3.408811 10.746562 48 H 9.522095 5.902193 11.179472 3.409985 8.886811 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718233 3.718375 2.452914 2.452770 1.428574 32 H 6.810526 6.141260 8.078493 7.520829 8.394509 33 H 5.708972 5.019920 6.821895 6.254579 7.062799 34 H 7.066285 6.557749 8.293643 7.863593 8.651876 35 H 6.255005 4.669766 7.192710 5.859577 7.028241 36 H 7.706572 6.350934 8.763837 7.593392 8.719448 37 H 6.541232 5.516453 7.632908 6.771308 7.738059 38 H 6.935112 5.328775 7.797739 6.404070 7.570795 39 H 8.812850 7.053878 9.703380 8.130902 9.404707 40 H 11.149473 10.261832 12.389673 11.593945 12.599079 41 H 11.223923 9.516657 12.161607 10.598275 11.881850 42 H 9.152550 8.580198 10.278409 9.770478 10.565466 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583762 8.221590 10.304577 9.045244 10.061231 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382570 3.251916 0.000000 34 H 10.015041 2.606383 1.778881 0.000000 35 H 8.269189 3.059450 4.266255 4.749373 0.000000 36 H 9.998162 2.496840 4.716688 4.527049 1.776031 37 H 9.045704 2.473870 4.854808 4.877635 1.774132 38 H 8.740650 4.034336 2.600976 3.460924 3.492643 39 H 10.555183 4.319267 4.530194 4.581162 3.546196 40 H 13.957915 4.494146 6.149626 4.650796 6.438293 41 H 13.028279 5.806228 6.602098 6.116079 5.556469 42 H 11.840145 4.914940 3.580344 2.546722 6.846336 43 H 6.635010 5.143130 4.667251 5.397755 5.926848 44 H 11.044479 6.969115 4.766332 5.189953 7.122256 45 H 4.580836 6.844879 5.868230 7.052276 6.736084 46 H 4.596569 5.573801 4.582434 6.085453 3.783585 47 H 2.676178 8.956409 7.685756 9.113566 8.221474 48 H 2.676178 8.048917 6.775402 8.409878 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990161 4.822091 0.000000 39 H 3.171332 4.712105 2.412164 0.000000 40 H 4.931382 6.132865 6.056483 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300572 42 H 6.420193 7.187041 4.508455 5.357795 4.701604 43 H 6.815405 5.592373 6.667637 8.347286 9.354822 44 H 7.266325 8.338926 3.662992 4.661169 7.154558 45 H 8.031604 6.781848 7.433627 9.307542 11.178261 46 H 5.501250 4.870123 4.465373 6.052599 9.516711 47 H 9.757927 8.562286 8.810753 10.753822 13.285706 48 H 7.826643 7.162428 6.520283 8.117478 11.943692 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485518 7.610387 0.000000 44 H 5.807185 4.167815 9.291429 0.000000 45 H 11.654929 9.148957 2.249728 10.010131 0.000000 46 H 8.508154 8.074619 4.798811 7.531791 4.298448 47 H 13.207333 11.061407 4.700635 11.198986 2.451513 48 H 10.550423 10.211797 6.348173 9.065286 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116444487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3385 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3096 1661. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000460 -0.000003130 -0.000002079 2 9 0.000000297 -0.000002320 -0.000000784 3 9 -0.000000212 0.000001407 -0.000000233 4 8 -0.000000241 0.000001514 0.000000638 5 7 -0.000000046 -0.000000937 0.000002906 6 7 0.000000016 -0.000000251 -0.000001354 7 7 -0.000000260 0.000000344 0.000003878 8 7 -0.000000173 -0.000001082 0.000005311 9 7 -0.000000344 0.000002407 0.000000003 10 6 -0.000000049 0.000000091 0.000000078 11 6 0.000000153 -0.000000414 -0.000001666 12 6 0.000000101 -0.000001334 0.000001311 13 6 -0.000000083 0.000000389 0.000000039 14 6 -0.000000029 0.000001120 -0.000002839 15 6 0.000000197 -0.000001047 -0.000001722 16 6 0.000000232 -0.000000742 -0.000000473 17 6 -0.000000222 0.000001990 0.000000398 18 6 0.000000256 -0.000001171 -0.000001489 19 6 0.000000045 -0.000000499 -0.000000486 20 6 -0.000000233 0.000002368 0.000000235 21 6 0.000000191 -0.000002016 0.000003861 22 6 0.000000399 -0.000002818 -0.000001850 23 6 -0.000000132 0.000001076 -0.000000100 24 6 0.000000082 -0.000000439 -0.000001181 25 6 -0.000000073 0.000000236 0.000004991 26 6 0.000000168 -0.000001356 -0.000001264 27 6 -0.000000155 0.000001192 -0.000000656 28 6 0.000000105 -0.000000629 -0.000000913 29 6 -0.000000308 0.000001970 -0.000000519 30 6 -0.000000187 0.000001021 -0.000000525 31 6 0.000000055 0.000001909 -0.000000402 32 1 0.000000245 -0.000001354 -0.000002133 33 1 0.000000114 -0.000001502 0.000001436 34 1 0.000000279 -0.000002506 0.000000874 35 1 -0.000000164 0.000002061 -0.000002440 36 1 -0.000000075 0.000001572 -0.000002913 37 1 0.000000076 0.000000714 -0.000004106 38 1 -0.000000232 0.000001519 0.000001791 39 1 -0.000000397 0.000002944 0.000000653 40 1 0.000000204 -0.000001460 -0.000000814 41 1 -0.000000455 0.000003566 0.000000537 42 1 0.000000225 -0.000003035 0.000003438 43 1 0.000000559 -0.000003805 -0.000002012 44 1 -0.000000392 0.000001223 0.000006071 45 1 0.000000350 -0.000002645 -0.000001623 46 1 -0.000000203 0.000001927 -0.000000660 47 1 0.000000227 -0.000001321 -0.000001090 48 1 -0.000000372 0.000003259 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 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 0.000000031 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 88 DE= 2.86D-11 DEPred=-2.74D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00207 0.00284 0.00326 0.00469 Eigenvalues --- 0.00547 0.00990 0.01233 0.01400 0.01496 Eigenvalues --- 0.01801 0.01830 0.01929 0.02063 0.02063 Eigenvalues --- 0.02128 0.02132 0.02149 0.02165 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02211 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02457 Eigenvalues --- 0.02506 0.02745 0.02965 0.03724 0.03849 Eigenvalues --- 0.04777 0.04912 0.05259 0.05592 0.05631 Eigenvalues --- 0.05676 0.05902 0.06110 0.06320 0.06725 Eigenvalues --- 0.07313 0.07995 0.08841 0.09352 0.12357 Eigenvalues --- 0.13851 0.14767 0.15324 0.15927 0.15999 Eigenvalues --- 0.16003 0.16005 0.16011 0.16022 0.16034 Eigenvalues --- 0.16046 0.16110 0.16276 0.16512 0.17444 Eigenvalues --- 0.18104 0.18521 0.19928 0.21236 0.21981 Eigenvalues --- 0.22478 0.22767 0.23225 0.23733 0.24047 Eigenvalues --- 0.24143 0.24423 0.24750 0.24962 0.25022 Eigenvalues --- 0.25311 0.25777 0.25886 0.26448 0.26673 Eigenvalues --- 0.28136 0.28672 0.29339 0.30715 0.31613 Eigenvalues --- 0.32541 0.32985 0.33832 0.34440 0.34474 Eigenvalues --- 0.34534 0.34540 0.34792 0.34971 0.35310 Eigenvalues --- 0.35400 0.35421 0.35475 0.35507 0.35545 Eigenvalues --- 0.35586 0.35627 0.35890 0.36095 0.36209 Eigenvalues --- 0.38602 0.41083 0.41936 0.41993 0.42481 Eigenvalues --- 0.42844 0.43613 0.44210 0.45481 0.45922 Eigenvalues --- 0.46630 0.47005 0.47297 0.47516 0.47688 Eigenvalues --- 0.47738 0.48672 0.49836 0.51894 0.52409 Eigenvalues --- 0.53283 0.54543 0.55456 0.57186 0.61591 Eigenvalues --- 0.62954 0.65287 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.12832004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72928 0.27072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 -0.00000 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D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000026 0.000004 NO Predicted change in Energy=-6.194472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714650 2.562753 2 9 0 -3.569176 -1.142526 1.732017 3 9 0 -7.010376 -1.112136 -1.438048 4 8 0 -0.873537 0.290077 -1.258572 5 7 0 -2.130567 2.040720 0.730566 6 7 0 1.550238 -1.017778 0.229935 7 7 0 -1.823216 2.743071 -0.382370 8 7 0 -3.484601 3.761598 0.750866 9 7 0 8.660771 0.930079 -1.670615 10 6 0 -1.561272 -0.209888 -0.138840 11 6 0 -0.886739 -1.562341 0.256219 12 6 0 -1.438036 0.801599 1.025512 13 6 0 -3.038200 -0.457639 -0.476216 14 6 0 -0.805331 -2.513822 -0.940653 15 6 0 0.478392 -1.383421 0.866265 16 6 0 -3.968977 -0.907377 0.461938 17 6 0 -3.519361 -0.242641 -1.770086 18 6 0 2.652133 -0.968635 1.055295 19 6 0 -5.304181 -1.134739 0.170904 20 6 0 -4.851015 -0.456741 -2.113543 21 6 0 -3.121990 2.659721 1.390080 22 6 0 2.404190 -1.316157 2.361071 23 6 0 -5.722440 -0.899765 -1.130619 24 6 0 3.948820 -0.565554 0.491500 25 6 0 -2.665517 3.762677 -0.326715 26 6 0 5.113878 -0.523023 1.273438 27 6 0 4.033644 -0.211701 -0.863715 28 6 0 6.325796 -0.139648 0.723545 29 6 0 5.240617 0.173304 -1.425499 30 6 0 6.396690 0.211777 -0.633155 31 6 0 7.644530 0.607657 -1.204995 32 1 0 -1.527086 -2.012024 1.021008 33 1 0 -0.380028 1.026588 1.182320 34 1 0 -1.859198 0.401365 1.947543 35 1 0 -0.152170 -2.100676 -1.710655 36 1 0 -1.796854 -2.678070 -1.370187 37 1 0 -0.403976 -3.479837 -0.623433 38 1 0 -1.072152 1.245353 -1.315314 39 1 0 -2.815608 0.095444 -2.522213 40 1 0 -5.989092 -1.482423 0.935009 41 1 0 -5.210900 -0.286348 -3.121929 42 1 0 -3.535395 2.283086 2.315346 43 1 0 3.087302 -1.361147 3.197145 44 1 0 -2.679805 4.528962 -1.089753 45 1 0 5.081097 -0.792578 2.323776 46 1 0 3.135100 -0.243000 -1.469338 47 1 0 7.219514 -0.110977 1.337614 48 1 0 5.294206 0.445003 -2.474424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611087 4.273458 6.297556 0.000000 5 N 5.076010 3.633945 6.201284 2.932839 0.000000 6 N 2.562360 5.336685 8.722109 3.130627 4.811795 7 N 5.930772 4.755721 6.548566 2.772508 1.351440 8 N 7.156575 5.002024 6.401228 4.786120 2.189804 9 N 9.352697 12.862550 15.805365 9.564643 11.110903 10 C 3.861569 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672680 2.969938 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139043 2.420108 2.919233 14 C 3.916143 4.081967 6.380808 2.822690 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306951 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259421 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260422 9.980052 4.400987 5.660026 19 C 6.536683 2.333962 2.345280 4.868687 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661234 21 C 5.959364 3.843694 6.111036 4.205486 1.342028 22 C 1.711998 6.008907 10.154260 5.140554 5.872920 23 C 7.497774 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641468 11.141180 5.200959 6.618819 25 C 7.072904 5.395924 6.623947 4.017275 2.090252 26 C 4.702431 8.717196 12.437714 6.551438 7.703861 27 C 4.977164 8.087467 11.095541 4.948547 6.753712 28 C 6.077529 9.996662 13.545173 7.479562 8.732934 29 C 6.294673 9.450596 12.318252 6.117546 7.903810 30 C 6.767082 10.331827 13.496296 7.297498 8.827167 31 C 8.191656 11.723326 14.757312 8.524153 10.067402 32 H 2.767175 2.330599 6.076448 3.305038 4.107709 33 H 3.271128 3.895881 7.443251 2.596912 2.072905 34 H 3.416375 2.313887 6.347247 3.356052 2.059650 35 H 4.384930 4.944286 6.934444 2.537804 5.198535 36 H 4.784368 3.888790 5.444040 3.110445 5.176051 37 H 3.821353 4.585811 7.064993 3.851771 5.940621 38 H 5.208324 4.606878 6.390253 0.977354 2.436899 39 H 6.469730 4.494320 4.497749 2.325148 3.851487 40 H 6.938208 2.570359 2.609892 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453935 42 H 5.866887 3.475088 6.139299 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186129 6.699468 44 H 8.006071 6.396807 7.120193 4.610775 3.131544 45 H 4.433165 8.677550 12.667169 7.032996 7.910373 46 H 4.909703 7.483659 10.182685 4.049416 6.146723 47 H 6.775563 10.845067 14.532598 8.508731 9.613653 48 H 7.118543 9.938508 12.445943 6.288350 8.242908 6 7 8 9 10 6 N 0.000000 7 N 5.089115 0.000000 8 N 6.961566 2.254290 0.000000 9 N 7.613535 10.717298 12.703981 0.000000 10 C 3.235765 2.974540 4.501496 10.398847 0.000000 11 C 2.497218 4.452119 5.944568 10.053844 1.562113 12 C 3.587876 2.428952 3.609079 10.453301 1.547258 13 C 4.676127 3.424842 4.416669 11.841379 1.535096 14 C 3.026075 5.383558 7.029980 10.099524 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525192 4.317744 4.702916 12.939650 2.577686 17 C 5.504703 3.703666 4.731842 12.236862 2.548755 18 C 1.377609 5.989356 7.754179 6.865816 4.444597 19 C 6.855671 5.240290 5.255600 14.236381 3.867901 20 C 6.839787 4.733215 5.278855 13.589989 3.844840 21 C 6.058024 2.198941 1.324467 12.296055 3.606673 22 C 2.315168 6.471071 7.940668 7.774629 4.816459 23 C 7.399789 5.388328 5.502382 14.509192 4.332998 24 C 2.454815 6.710219 8.605072 5.395752 5.557422 25 C 6.398062 1.323694 1.353544 11.752211 4.127460 26 C 3.746093 7.844255 9.621065 4.833156 6.830096 27 C 2.830748 6.577627 8.655517 4.833741 5.641678 28 C 4.880647 8.714328 10.557668 3.511186 7.934386 29 C 4.216401 7.588777 9.682037 3.511445 6.933110 30 C 5.073936 8.604487 10.590404 2.591977 7.984441 31 C 6.468497 9.740375 11.731593 1.163402 9.303325 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968568 2.734477 4.159905 9.480748 2.160943 34 H 4.072886 3.303540 3.919839 11.137341 2.194398 35 H 2.799420 5.293261 7.178469 9.319603 2.833946 36 H 4.064478 5.510467 6.986893 11.066657 2.768327 37 H 3.257134 6.387248 7.988575 10.134771 3.502390 38 H 3.792952 1.917717 4.052221 9.744507 1.934181 39 H 5.279602 3.545941 4.959968 11.538158 2.710545 40 H 7.586470 6.078225 5.814305 15.074081 4.730549 41 H 7.581752 5.306502 5.862125 14.000330 4.714281 42 H 6.411576 3.228129 2.153178 12.902131 4.016853 43 H 3.359286 7.332852 8.684279 7.746505 5.836389 44 H 7.099378 2.103222 2.150446 11.912095 4.961053 45 H 4.111187 8.215447 9.827805 5.633539 7.108099 46 H 2.449408 5.889229 8.049009 5.652403 4.881315 47 H 5.847216 9.637162 11.398210 3.494347 8.904600 48 H 4.844645 7.766305 9.923192 3.495020 7.271961 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456916 5.914941 4.280826 2.221020 19 C 4.438910 4.407589 2.451918 4.834985 5.829539 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534014 3.634284 6.129011 5.439130 22 C 3.914234 4.585990 6.197327 4.757816 2.438784 23 C 5.074084 5.089171 2.798011 5.178728 6.532364 24 C 4.942830 5.583233 7.054542 5.333738 3.585139 25 C 5.644438 3.478967 4.239377 6.575079 6.147332 26 C 6.174327 6.689070 8.337981 6.625897 4.732209 27 C 5.223854 5.876669 7.086721 5.359231 4.123782 28 C 7.366350 7.826507 9.445896 7.698002 5.979923 29 C 6.586739 7.141891 8.356915 6.633944 5.509479 30 C 7.548961 8.030068 9.459909 7.706656 6.310243 31 C 8.923373 9.354452 10.760422 9.011862 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092844 3.427755 5.608322 6.468607 41 H 5.633685 5.711339 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408206 5.626153 43 H 4.947982 5.465541 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036970 7.289492 6.982584 45 H 6.362578 6.835641 8.595064 6.947605 4.863983 46 H 4.570930 5.313101 6.256356 4.578553 3.716679 47 H 8.305854 8.711106 10.422612 8.681147 6.876337 48 H 7.049108 7.596038 8.616065 6.950644 6.139659 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781933 4.309090 6.827705 4.543817 4.997723 22 C 6.662662 7.301189 1.373789 8.015531 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925226 7.809787 1.470284 9.276033 9.177973 25 C 4.912269 4.342228 7.250701 5.585236 5.076677 26 C 9.127130 9.158300 2.511243 10.494081 10.524976 27 C 8.141453 7.607257 2.482764 9.440202 8.975482 28 C 10.326673 10.156570 3.780618 11.685546 11.535628 29 C 9.462922 8.776615 3.762793 10.744870 10.134663 30 C 10.483262 9.991355 4.273867 11.805507 11.364388 31 C 11.829942 11.210477 5.702423 13.137662 12.573664 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631948 5.471890 5.749148 34 H 2.893266 4.122093 4.798450 4.169408 5.116614 35 H 4.551058 3.846271 4.098306 5.569247 4.994395 36 H 3.348157 3.009696 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296983 5.490216 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102600 4.405537 5.371459 43 H 7.581446 8.341009 2.220576 8.923362 9.593656 44 H 5.798576 4.892433 7.953261 6.368211 5.533492 45 H 9.240317 9.540966 2.745890 10.611595 10.883448 46 H 7.391829 6.661254 2.670875 8.643325 8.014906 47 H 11.250928 11.180276 4.655776 12.619519 12.558969 48 H 9.811101 8.868366 4.630102 11.037172 10.191609 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078012 8.854795 0.000000 24 C 7.823439 2.538617 9.812045 0.000000 25 C 2.090996 7.662942 5.632886 7.946856 0.000000 26 C 8.830231 3.025626 11.106178 1.403779 9.024782 27 C 8.032917 3.778119 9.783958 1.403215 7.807868 28 C 9.876305 4.409609 12.213750 2.425955 9.857733 29 C 9.167494 4.960032 11.019394 2.426836 8.752021 30 C 10.034500 5.219197 12.180160 2.803776 9.737884 31 C 11.263362 6.624125 13.451904 4.232350 10.817698 32 H 4.950266 4.211287 4.844338 5.688427 6.038175 33 H 3.198226 3.824889 6.132038 4.663804 3.871283 34 H 2.646806 4.614907 5.108097 6.065317 4.137732 35 H 6.410597 4.871283 5.727698 4.901449 6.527718 36 H 6.153622 5.781510 4.316247 6.398544 6.582297 37 H 7.009708 4.634067 5.932964 5.355647 7.593196 38 H 3.677150 5.671163 5.124532 5.635079 3.138959 39 H 4.687795 7.285971 3.372928 7.434841 4.276837 40 H 5.058134 8.515192 2.162733 9.989967 6.336338 41 H 5.779367 9.439989 2.145523 9.850649 5.539567 42 H 1.081145 6.945165 5.175749 8.213077 3.150613 43 H 7.614997 1.080595 9.826188 2.948846 8.471487 44 H 3.136743 8.480601 6.223373 8.508415 1.081491 45 H 8.948788 2.727885 11.342872 2.165832 9.369391 46 H 7.466809 4.044493 8.888312 2.147339 7.141302 47 H 10.706364 5.068260 13.198808 3.408811 10.746582 48 H 9.522170 5.902193 11.179476 3.409985 8.886890 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708992 5.019971 6.821924 6.254634 7.062844 34 H 7.066308 6.557790 8.293672 7.863638 8.651915 35 H 6.255003 4.669751 7.192705 5.859561 7.028229 36 H 7.706568 6.350920 8.763831 7.593378 8.719437 37 H 6.541222 5.516423 7.632892 6.771276 7.738034 38 H 6.935110 5.328799 7.797743 6.404098 7.570813 39 H 8.812843 7.053879 9.703375 8.130904 9.404706 40 H 11.149481 10.261841 12.389682 11.593955 12.599089 41 H 11.223916 9.516653 12.161601 10.598271 11.881846 42 H 9.152581 8.580253 10.278451 9.770542 10.565524 43 H 2.917209 4.325201 4.254244 5.325423 5.300691 44 H 9.583773 8.221641 10.304602 9.045306 10.061279 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382618 3.251911 0.000000 34 H 10.015084 2.606379 1.778881 0.000000 35 H 8.269177 3.059450 4.266263 4.749375 0.000000 36 H 9.998150 2.496839 4.716691 4.527045 1.776031 37 H 9.045677 2.473871 4.854810 4.877635 1.774132 38 H 8.740673 4.034336 2.600975 3.460924 3.492645 39 H 10.555184 4.319273 4.530193 4.581160 3.546190 40 H 13.957926 4.494148 6.149626 4.650796 6.438279 41 H 13.028275 5.806235 6.602097 6.116077 5.556458 42 H 11.840210 4.914935 3.580346 2.546721 6.846332 43 H 6.635008 5.143131 4.667244 5.397761 5.926853 44 H 11.044537 6.969115 4.766331 5.189954 7.122257 45 H 4.580837 6.844878 5.868234 7.052287 6.736085 46 H 4.596569 5.573801 4.582496 6.085499 3.783562 47 H 2.676179 8.956408 7.685779 9.113590 8.221471 48 H 2.676178 8.048916 6.775467 8.409928 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171341 4.712109 2.412164 0.000000 40 H 4.931365 6.132856 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300573 42 H 6.420183 7.187037 4.508453 5.357784 4.701597 43 H 6.815408 5.592378 6.667622 8.347278 9.354833 44 H 7.266330 8.338927 3.662992 4.661166 7.154564 45 H 8.031604 6.781846 7.433614 9.307532 11.178267 46 H 5.501234 4.870086 4.465410 6.052604 9.516719 47 H 9.757922 8.562274 8.810754 10.753816 13.285716 48 H 7.826625 7.162389 6.520323 8.117485 11.943702 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485516 7.610396 0.000000 44 H 5.807184 4.167816 9.291415 0.000000 45 H 11.654921 9.148974 2.249725 10.010123 0.000000 46 H 8.508152 8.074680 4.798812 7.531854 4.298448 47 H 13.207327 11.061445 4.700633 11.199003 2.451514 48 H 10.550421 10.211871 6.348172 9.065367 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3109678775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000438 -0.000003149 -0.000002133 2 9 0.000000295 -0.000002320 -0.000000794 3 9 -0.000000170 0.000001404 -0.000000206 4 8 -0.000000181 0.000001473 0.000000582 5 7 0.000000164 -0.000001093 0.000002827 6 7 0.000000140 -0.000000196 -0.000001347 7 7 -0.000000217 0.000000332 0.000003789 8 7 -0.000000027 -0.000000988 0.000005128 9 7 -0.000000300 0.000002447 -0.000000026 10 6 -0.000000027 0.000000060 0.000000083 11 6 0.000000071 -0.000000324 -0.000001660 12 6 0.000000099 -0.000001316 0.000001327 13 6 -0.000000067 0.000000444 -0.000000082 14 6 -0.000000017 0.000001069 -0.000002865 15 6 0.000000226 -0.000001118 -0.000001606 16 6 0.000000108 -0.000000795 -0.000000314 17 6 -0.000000235 0.000001968 0.000000366 18 6 0.000000143 -0.000001234 -0.000001487 19 6 0.000000116 -0.000000491 -0.000000436 20 6 -0.000000312 0.000002340 0.000000277 21 6 0.000000054 -0.000001866 0.000003843 22 6 0.000000429 -0.000002803 -0.000001872 23 6 -0.000000109 0.000001134 -0.000000229 24 6 0.000000104 -0.000000449 -0.000001128 25 6 -0.000000324 0.000000227 0.000005267 26 6 0.000000243 -0.000001344 -0.000001313 27 6 -0.000000116 0.000001244 -0.000000789 28 6 0.000000092 -0.000000647 -0.000000941 29 6 -0.000000237 0.000001976 -0.000000453 30 6 -0.000000131 0.000001051 -0.000000559 31 6 -0.000000186 0.000001812 -0.000000270 32 1 0.000000240 -0.000001343 -0.000002136 33 1 0.000000129 -0.000001500 0.000001437 34 1 0.000000263 -0.000002516 0.000000901 35 1 -0.000000147 0.000002080 -0.000002450 36 1 -0.000000078 0.000001578 -0.000002905 37 1 0.000000066 0.000000729 -0.000004095 38 1 -0.000000271 0.000001528 0.000001819 39 1 -0.000000383 0.000002936 0.000000645 40 1 0.000000191 -0.000001457 -0.000000819 41 1 -0.000000453 0.000003566 0.000000539 42 1 0.000000214 -0.000003045 0.000003492 43 1 0.000000510 -0.000003811 -0.000002016 44 1 -0.000000370 0.000001155 0.000006102 45 1 0.000000415 -0.000002634 -0.000001620 46 1 -0.000000207 0.000001936 -0.000000635 47 1 0.000000203 -0.000001333 -0.000001099 48 1 -0.000000389 0.000003284 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001645 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 0.000000025 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 20 21 22 23 24 25 26 27 89 DE= -1.36D-12 DEPred=-6.19D-12 R= 2.20D-01 Trust test= 2.20D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00224 0.00314 0.00348 0.00475 Eigenvalues --- 0.00541 0.00986 0.01225 0.01397 0.01497 Eigenvalues --- 0.01801 0.01833 0.01927 0.02063 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02165 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02458 Eigenvalues --- 0.02506 0.02754 0.02966 0.03771 0.03843 Eigenvalues --- 0.04779 0.04900 0.05255 0.05592 0.05633 Eigenvalues --- 0.05676 0.05884 0.06112 0.06335 0.06732 Eigenvalues --- 0.07323 0.07970 0.08870 0.09352 0.12347 Eigenvalues --- 0.13987 0.14816 0.15381 0.15929 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16021 0.16037 Eigenvalues --- 0.16052 0.16110 0.16291 0.16516 0.17441 Eigenvalues --- 0.18105 0.18474 0.19812 0.21324 0.22054 Eigenvalues --- 0.22503 0.22772 0.23185 0.23697 0.24039 Eigenvalues --- 0.24137 0.24428 0.24751 0.24962 0.25021 Eigenvalues --- 0.25321 0.25773 0.25888 0.26504 0.26644 Eigenvalues --- 0.28146 0.28667 0.29337 0.30962 0.31706 Eigenvalues --- 0.32466 0.32976 0.33911 0.34440 0.34471 Eigenvalues --- 0.34536 0.34540 0.34791 0.34954 0.35318 Eigenvalues --- 0.35401 0.35424 0.35474 0.35502 0.35553 Eigenvalues --- 0.35577 0.35631 0.35881 0.36101 0.36177 Eigenvalues --- 0.38670 0.41038 0.41963 0.42012 0.42427 Eigenvalues --- 0.42883 0.43596 0.44250 0.45681 0.45922 Eigenvalues --- 0.46624 0.46994 0.47291 0.47533 0.47690 Eigenvalues --- 0.47740 0.48662 0.49879 0.51995 0.52416 Eigenvalues --- 0.53333 0.54628 0.55379 0.57208 0.61610 Eigenvalues --- 0.63047 0.65172 1.25797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.97002791D-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: 0.43875 0.56125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 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-0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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=-3.925090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714665 2.562751 2 9 0 -3.569174 -1.142519 1.732021 3 9 0 -7.010380 -1.112130 -1.438037 4 8 0 -0.873537 0.290067 -1.258578 5 7 0 -2.130558 2.040719 0.730558 6 7 0 1.550236 -1.017782 0.229936 7 7 0 -1.823208 2.743066 -0.382382 8 7 0 -3.484585 3.761603 0.750857 9 7 0 8.660762 0.930105 -1.670606 10 6 0 -1.561271 -0.209892 -0.138843 11 6 0 -0.886741 -1.562346 0.256218 12 6 0 -1.438029 0.801597 1.025506 13 6 0 -3.038200 -0.457641 -0.476216 14 6 0 -0.805335 -2.513830 -0.940652 15 6 0 0.478390 -1.383429 0.866264 16 6 0 -3.968976 -0.907372 0.461942 17 6 0 -3.519364 -0.242646 -1.770085 18 6 0 2.652131 -0.968642 1.055295 19 6 0 -5.304182 -1.134731 0.170912 20 6 0 -4.851019 -0.456744 -2.113539 21 6 0 -3.121976 2.659727 1.390073 22 6 0 2.404189 -1.316170 2.361070 23 6 0 -5.722443 -0.899762 -1.130612 24 6 0 3.948817 -0.565555 0.491502 25 6 0 -2.665505 3.762675 -0.326727 26 6 0 5.113877 -0.523033 1.273438 27 6 0 4.033638 -0.211687 -0.863709 28 6 0 6.325793 -0.139652 0.723546 29 6 0 5.240609 0.173326 -1.425491 30 6 0 6.396684 0.211789 -0.633150 31 6 0 7.644522 0.607677 -1.204988 32 1 0 -1.527090 -2.012026 1.021008 33 1 0 -0.380020 1.026583 1.182311 34 1 0 -1.859191 0.401367 1.947539 35 1 0 -0.152172 -2.100686 -1.710654 36 1 0 -1.796858 -2.678075 -1.370186 37 1 0 -0.403983 -3.479845 -0.623431 38 1 0 -1.072150 1.245344 -1.315323 39 1 0 -2.815611 0.095434 -2.522215 40 1 0 -5.989093 -1.482411 0.935019 41 1 0 -5.210905 -0.286353 -3.121925 42 1 0 -3.535378 2.283097 2.315342 43 1 0 3.087301 -1.361163 3.197143 44 1 0 -2.679793 4.528957 -1.089767 45 1 0 5.081099 -0.792600 2.323773 46 1 0 3.135093 -0.242978 -1.469330 47 1 0 7.219513 -0.110988 1.337614 48 1 0 5.294196 0.445037 -2.474414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076018 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722109 3.130626 4.811787 7 N 5.930781 4.755719 6.548565 2.772507 1.351440 8 N 7.156582 5.002024 6.401231 4.786121 2.189804 9 N 9.352697 12.862542 15.805363 9.564636 11.110879 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672687 2.969937 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919233 14 C 3.916140 4.081970 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400988 5.660020 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661236 21 C 5.959370 3.843694 6.111039 4.205486 1.342028 22 C 1.711998 6.008904 10.154259 5.140558 5.872921 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141179 5.200958 6.618807 25 C 7.072913 5.395923 6.623947 4.017275 2.090252 26 C 4.702432 8.717192 12.437714 6.551439 7.703855 27 C 4.977164 8.087460 11.095539 4.948539 6.753690 28 C 6.077530 9.996657 13.545172 7.479561 8.732923 29 C 6.294673 9.450588 12.318250 6.117538 7.903784 30 C 6.767082 10.331820 13.496295 7.297493 8.827148 31 C 8.191656 11.723318 14.757311 8.524147 10.067380 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271137 3.895881 7.443252 2.596912 2.072905 34 H 3.416380 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944290 6.934449 2.537803 5.198535 36 H 4.784365 3.888796 5.444043 3.110442 5.176051 37 H 3.821347 4.585813 7.064994 3.851770 5.940621 38 H 5.208331 4.606878 6.390252 0.977354 2.436899 39 H 6.469732 4.494320 4.497749 2.325148 3.851489 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866892 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186134 6.699470 44 H 8.006080 6.396806 7.120192 4.610775 3.131544 45 H 4.433166 8.677548 12.667170 7.033001 7.910375 46 H 4.909702 7.483650 10.182683 4.049403 6.146695 47 H 6.775564 10.845063 14.532598 8.508732 9.613646 48 H 7.118543 9.938498 12.445940 6.288338 8.242876 6 7 8 9 10 6 N 0.000000 7 N 5.089109 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717275 12.703949 0.000000 10 C 3.235762 2.974539 4.501497 10.398839 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587868 2.428953 3.609079 10.453283 1.547258 13 C 4.676125 3.424841 4.416671 11.841373 1.535096 14 C 3.026078 5.383557 7.029981 10.099530 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317743 4.702918 12.939644 2.577686 17 C 5.504703 3.703665 4.731846 12.236858 2.548755 18 C 1.377609 5.989353 7.754172 6.865816 4.444595 19 C 6.855670 5.240289 5.255602 14.236376 3.867901 20 C 6.839788 4.733215 5.278859 13.589987 3.844840 21 C 6.058015 2.198941 1.324467 12.296026 3.606674 22 C 2.315168 6.471075 7.940669 7.774630 4.816460 23 C 7.399788 5.388327 5.502386 14.509189 4.332998 24 C 2.454815 6.710210 8.605058 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752183 4.127460 26 C 3.746092 7.844252 9.621057 4.833156 6.830095 27 C 2.830748 6.577604 8.655491 4.833741 5.641670 28 C 4.880647 8.714319 10.557654 3.511186 7.934383 29 C 4.216400 7.588751 9.682005 3.511445 6.933101 30 C 5.073936 8.604468 10.590379 2.591977 7.984435 31 C 6.468497 9.740353 11.731564 1.163402 9.303317 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968557 2.734477 4.159905 9.480727 2.160943 34 H 4.072878 3.303541 3.919839 11.137323 2.194398 35 H 2.799422 5.293260 7.178471 9.319609 2.833946 36 H 4.064480 5.510465 6.986895 11.066663 2.768327 37 H 3.257140 6.387247 7.988576 10.134783 3.502390 38 H 3.792950 1.917717 4.052222 9.744495 1.934181 39 H 5.279602 3.545942 4.959972 11.538156 2.710545 40 H 7.586468 6.078223 5.814306 15.074076 4.730549 41 H 7.581753 5.306502 5.862130 14.000330 4.714281 42 H 6.411567 3.228129 2.153178 12.902101 4.016855 43 H 3.359286 7.332857 8.684281 7.746506 5.836390 44 H 7.099371 2.103221 2.150446 11.912066 4.961053 45 H 4.111187 8.215453 9.827806 5.633539 7.108102 46 H 2.449407 5.889198 8.048977 5.652403 4.881303 47 H 5.847216 9.637158 11.398200 3.494347 8.904599 48 H 4.844645 7.766271 9.923153 3.495020 7.271949 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585991 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532364 24 C 4.942830 5.583223 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689065 8.337980 6.625898 4.732209 27 C 5.223853 5.876650 7.086715 5.359239 4.123781 28 C 7.366350 7.826498 9.445894 7.698004 5.979923 29 C 6.586738 7.141871 8.356909 6.633951 5.509479 30 C 7.548961 8.030053 9.459905 7.706661 6.310243 31 C 8.923372 9.354435 10.760417 9.011868 7.720624 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465543 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982585 45 H 6.362579 6.835642 8.595066 6.947604 4.863984 46 H 4.570929 5.313077 6.256349 4.578563 3.716678 47 H 8.305854 8.711100 10.422611 8.681148 6.876337 48 H 7.049107 7.596014 8.616057 6.950654 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309093 6.827697 4.543819 4.997727 22 C 6.662660 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809787 1.470284 9.276030 9.177973 25 C 4.912269 4.342229 7.250697 5.585235 5.076678 26 C 9.127128 9.158302 2.511244 10.494079 10.524977 27 C 8.141447 7.607253 2.482764 9.440198 8.975480 28 C 10.326670 10.156571 3.780619 11.685543 11.535629 29 C 9.462916 8.776611 3.762793 10.744866 10.134661 30 C 10.483256 9.991353 4.273867 11.805503 11.364387 31 C 11.829936 11.210474 5.702423 13.137657 12.573663 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348161 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102591 4.405542 5.371464 43 H 7.581445 8.341011 2.220576 8.923359 9.593656 44 H 5.798575 4.892433 7.953258 6.368210 5.533493 45 H 9.240317 9.540969 2.745890 10.611595 10.883451 46 H 7.391822 6.661249 2.670875 8.643320 8.014903 47 H 11.250926 11.180277 4.655776 12.619516 12.558971 48 H 9.811093 8.868360 4.630101 11.037166 10.191605 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078015 8.854794 0.000000 24 C 7.823425 2.538618 9.812044 0.000000 25 C 2.090996 7.662945 5.632887 7.946844 0.000000 26 C 8.830223 3.025626 11.106178 1.403779 9.024777 27 C 8.032892 3.778119 9.783955 1.403216 7.807843 28 C 9.876291 4.409610 12.213749 2.425955 9.857722 29 C 9.167465 4.960032 11.019391 2.426837 8.751991 30 C 10.034476 5.219198 12.180158 2.803776 9.737862 31 C 11.263336 6.624126 13.451901 4.232350 10.817672 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824891 6.132038 4.663791 3.871284 34 H 2.646806 4.614906 5.108097 6.065306 4.137732 35 H 6.410599 4.871282 5.727703 4.901452 6.527718 36 H 6.153625 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634065 5.932965 5.355654 7.593196 38 H 3.677150 5.671168 5.124531 5.635076 3.138958 39 H 4.687799 7.285974 3.372928 7.434842 4.276840 40 H 5.058136 8.515189 2.162733 9.989964 6.336337 41 H 5.779372 9.439990 2.145523 9.850650 5.539569 42 H 1.081145 6.945162 5.175755 8.213062 3.150613 43 H 7.614997 1.080595 9.826186 2.948846 8.471491 44 H 3.136743 8.480605 6.223373 8.508404 1.081491 45 H 8.948788 2.727886 11.342873 2.165832 9.369395 46 H 7.466779 4.044493 8.888308 2.147339 7.141270 47 H 10.706354 5.068261 13.198808 3.408811 10.746575 48 H 9.522135 5.902193 11.179472 3.409985 8.886851 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394509 33 H 5.708986 5.019948 6.821913 6.254610 7.062826 34 H 7.066301 6.557772 8.293662 7.863618 8.651900 35 H 6.255003 4.669758 7.192706 5.859568 7.028234 36 H 7.706569 6.350926 8.763833 7.593384 8.719442 37 H 6.541225 5.516436 7.632898 6.771291 7.738044 38 H 6.935111 5.328786 7.797741 6.404084 7.570804 39 H 8.812846 7.053876 9.703376 8.130901 9.404705 40 H 11.149478 10.261837 12.389679 11.593950 12.599085 41 H 11.223918 9.516653 12.161603 10.598270 11.881846 42 H 9.152570 8.580228 10.278435 9.770513 10.565500 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583770 8.221616 10.304592 9.045276 10.061256 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382598 3.251912 0.000000 34 H 10.015066 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045688 2.473871 4.854809 4.877635 1.774132 38 H 8.740662 4.034336 2.600976 3.460924 3.492644 39 H 10.555182 4.319271 4.530193 4.581161 3.546192 40 H 13.957921 4.494147 6.149626 4.650796 6.438284 41 H 13.028275 5.806232 6.602098 6.116078 5.556462 42 H 11.840183 4.914937 3.580345 2.546722 6.846334 43 H 6.635009 5.143130 4.667247 5.397760 5.926851 44 H 11.044510 6.969115 4.766332 5.189954 7.122257 45 H 4.580836 6.844878 5.868236 7.052286 6.736084 46 H 4.596569 5.573801 4.582467 6.085478 3.783573 47 H 2.676179 8.956408 7.685772 9.113583 8.221471 48 H 2.676178 8.048917 6.775438 8.409906 6.060277 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412164 0.000000 40 H 4.931371 6.132859 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300572 42 H 6.420187 7.187039 4.508454 5.357788 4.701601 43 H 6.815406 5.592375 6.667628 8.347281 9.354830 44 H 7.266328 8.338927 3.662992 4.661167 7.154563 45 H 8.031603 6.781845 7.433620 9.307536 11.178266 46 H 5.501242 4.870104 4.465390 6.052600 9.516714 47 H 9.757923 8.562277 8.810754 10.753818 13.285713 48 H 7.826633 7.162407 6.520302 8.117479 11.943697 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610393 0.000000 44 H 5.807186 4.167815 9.291421 0.000000 45 H 11.654924 9.148971 2.249727 10.010129 0.000000 46 H 8.508151 8.074651 4.798812 7.531821 4.298448 47 H 13.207329 11.061432 4.700635 11.198997 2.451514 48 H 10.550419 10.211837 6.348173 9.065327 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112364766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2882 1265. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003130 -0.000002106 2 9 0.000000283 -0.000002318 -0.000000824 3 9 -0.000000205 0.000001397 -0.000000216 4 8 -0.000000211 0.000001498 0.000000617 5 7 0.000000311 -0.000001144 0.000002678 6 7 0.000000083 -0.000000256 -0.000001351 7 7 -0.000000289 0.000000373 0.000003911 8 7 -0.000000014 -0.000000911 0.000004953 9 7 -0.000000251 0.000002443 -0.000000044 10 6 -0.000000027 0.000000083 0.000000054 11 6 0.000000108 -0.000000361 -0.000001643 12 6 0.000000080 -0.000001288 0.000001316 13 6 -0.000000081 0.000000429 -0.000000080 14 6 -0.000000029 0.000001073 -0.000002860 15 6 0.000000222 -0.000001066 -0.000001663 16 6 0.000000229 -0.000000785 -0.000000281 17 6 -0.000000257 0.000001981 0.000000364 18 6 0.000000145 -0.000001210 -0.000001448 19 6 0.000000060 -0.000000509 -0.000000435 20 6 -0.000000252 0.000002356 0.000000273 21 6 0.000000023 -0.000001872 0.000003883 22 6 0.000000437 -0.000002798 -0.000001879 23 6 -0.000000111 0.000001127 -0.000000258 24 6 0.000000089 -0.000000459 -0.000001096 25 6 -0.000000323 0.000000192 0.000005329 26 6 0.000000315 -0.000001318 -0.000001309 27 6 -0.000000117 0.000001244 -0.000000807 28 6 0.000000102 -0.000000587 -0.000001124 29 6 -0.000000072 0.000001985 -0.000000403 30 6 -0.000000027 0.000001054 -0.000000541 31 6 -0.000000442 0.000001749 -0.000000172 32 1 0.000000240 -0.000001352 -0.000002133 33 1 0.000000125 -0.000001500 0.000001439 34 1 0.000000255 -0.000002524 0.000000912 35 1 -0.000000148 0.000002081 -0.000002452 36 1 -0.000000081 0.000001574 -0.000002911 37 1 0.000000072 0.000000723 -0.000004101 38 1 -0.000000249 0.000001524 0.000001808 39 1 -0.000000396 0.000002944 0.000000666 40 1 0.000000187 -0.000001470 -0.000000805 41 1 -0.000000455 0.000003566 0.000000554 42 1 0.000000173 -0.000003091 0.000003565 43 1 0.000000531 -0.000003804 -0.000002017 44 1 -0.000000368 0.000001150 0.000006116 45 1 0.000000365 -0.000002634 -0.000001601 46 1 -0.000000230 0.000001920 -0.000000656 47 1 0.000000159 -0.000001327 -0.000001103 48 1 -0.000000406 0.000003248 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006116 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000041 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 90 DE= -2.36D-11 DEPred=-3.93D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00200 0.00298 0.00325 0.00460 Eigenvalues --- 0.00551 0.00989 0.01232 0.01400 0.01498 Eigenvalues --- 0.01801 0.01838 0.01929 0.02063 0.02065 Eigenvalues --- 0.02129 0.02132 0.02149 0.02165 0.02175 Eigenvalues --- 0.02188 0.02192 0.02204 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02743 0.02969 0.03731 0.03849 Eigenvalues --- 0.04779 0.04915 0.05266 0.05591 0.05633 Eigenvalues --- 0.05677 0.05905 0.06109 0.06336 0.06734 Eigenvalues --- 0.07314 0.08006 0.08844 0.09354 0.12350 Eigenvalues --- 0.13840 0.14769 0.15326 0.15931 0.15999 Eigenvalues --- 0.16002 0.16005 0.16010 0.16022 0.16036 Eigenvalues --- 0.16043 0.16111 0.16282 0.16517 0.17443 Eigenvalues --- 0.18142 0.18527 0.19895 0.21232 0.21981 Eigenvalues --- 0.22476 0.22771 0.23240 0.23768 0.24042 Eigenvalues --- 0.24141 0.24424 0.24749 0.24963 0.25020 Eigenvalues --- 0.25314 0.25779 0.25885 0.26470 0.26704 Eigenvalues --- 0.28144 0.28672 0.29356 0.30801 0.31600 Eigenvalues --- 0.32511 0.33060 0.33801 0.34440 0.34474 Eigenvalues --- 0.34537 0.34540 0.34793 0.34967 0.35304 Eigenvalues --- 0.35401 0.35426 0.35475 0.35507 0.35544 Eigenvalues --- 0.35587 0.35632 0.35897 0.36092 0.36213 Eigenvalues --- 0.38610 0.41069 0.41907 0.42033 0.42448 Eigenvalues --- 0.42894 0.43637 0.44239 0.45487 0.45937 Eigenvalues --- 0.46639 0.47024 0.47291 0.47517 0.47696 Eigenvalues --- 0.47712 0.48665 0.49868 0.52074 0.52440 Eigenvalues --- 0.53362 0.54584 0.55459 0.57213 0.61664 Eigenvalues --- 0.62988 0.65321 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.69001922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50483 0.49517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 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0.00000 1.92709 A55 2.14406 0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 0.00000 -0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 -0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 -0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99424 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22456 D36 1.17208 -0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94008 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89231 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 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D60 -3.11780 -0.00000 -0.00000 0.00000 -0.00000 -3.11780 D61 1.06214 -0.00000 -0.00000 0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 D64 -1.24512 -0.00000 -0.00000 -0.00000 -0.00000 -1.24512 D65 -2.17215 -0.00000 -0.00000 -0.00000 -0.00000 -2.17216 D66 0.93811 -0.00000 -0.00000 -0.00000 -0.00000 0.93810 D67 -0.10992 -0.00000 -0.00000 -0.00000 -0.00000 -0.10992 D68 3.00034 -0.00000 -0.00000 -0.00000 -0.00000 3.00034 D69 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -3.11770 -0.00000 -0.00000 0.00000 -0.00000 -3.11770 D90 0.02424 -0.00000 -0.00000 0.00000 -0.00000 0.02424 D91 0.02302 -0.00000 -0.00000 0.00000 -0.00000 0.02302 D92 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00118 -0.00000 0.00000 -0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.168785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714655 2.562754 2 9 0 -3.569176 -1.142526 1.732018 3 9 0 -7.010377 -1.112135 -1.438047 4 8 0 -0.873536 0.290073 -1.258572 5 7 0 -2.130563 2.040720 0.730563 6 7 0 1.550237 -1.017780 0.229936 7 7 0 -1.823210 2.743069 -0.382374 8 7 0 -3.484593 3.761601 0.750860 9 7 0 8.660765 0.930090 -1.670614 10 6 0 -1.561272 -0.209890 -0.138840 11 6 0 -0.886740 -1.562343 0.256220 12 6 0 -1.438034 0.801598 1.025511 13 6 0 -3.038200 -0.457640 -0.476216 14 6 0 -0.805333 -2.513826 -0.940650 15 6 0 0.478391 -1.383424 0.866266 16 6 0 -3.968977 -0.907377 0.461939 17 6 0 -3.519362 -0.242642 -1.770086 18 6 0 2.652132 -0.968638 1.055296 19 6 0 -5.304182 -1.134737 0.170905 20 6 0 -4.851015 -0.456742 -2.113542 21 6 0 -3.121985 2.659724 1.390076 22 6 0 2.404190 -1.316161 2.361071 23 6 0 -5.722440 -0.899764 -1.130618 24 6 0 3.948818 -0.565555 0.491501 25 6 0 -2.665509 3.762677 -0.326720 26 6 0 5.113878 -0.523028 1.273437 27 6 0 4.033640 -0.211694 -0.863712 28 6 0 6.325795 -0.139651 0.723544 29 6 0 5.240612 0.173314 -1.425496 30 6 0 6.396686 0.211782 -0.633155 31 6 0 7.644525 0.607665 -1.204994 32 1 0 -1.527088 -2.012025 1.021009 33 1 0 -0.380026 1.026585 1.182320 34 1 0 -1.859199 0.401365 1.947542 35 1 0 -0.152171 -2.100680 -1.710653 36 1 0 -1.796856 -2.678072 -1.370185 37 1 0 -0.403979 -3.479841 -0.623430 38 1 0 -1.072150 1.245349 -1.315315 39 1 0 -2.815608 0.095442 -2.522213 40 1 0 -5.989093 -1.482421 0.935011 41 1 0 -5.210901 -0.286349 -3.121928 42 1 0 -3.535392 2.283091 2.315342 43 1 0 3.087302 -1.361152 3.197145 44 1 0 -2.679795 4.528961 -1.089758 45 1 0 5.081100 -0.792588 2.323774 46 1 0 3.135095 -0.242989 -1.469334 47 1 0 7.219514 -0.110983 1.337612 48 1 0 5.294199 0.445019 -2.474420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611088 4.273458 6.297556 0.000000 5 N 5.076013 3.633947 6.201285 2.932839 0.000000 6 N 2.562360 5.336684 8.722108 3.130625 4.811791 7 N 5.930774 4.755723 6.548568 2.772507 1.351440 8 N 7.156579 5.002028 6.401231 4.786120 2.189804 9 N 9.352697 12.862547 15.805362 9.564638 11.110892 10 C 3.861571 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090257 6.369628 2.392952 3.841115 12 C 3.672683 2.969938 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420109 2.919233 14 C 3.916142 4.081967 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484709 17 C 6.259422 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980052 4.400986 5.660023 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405268 4.111173 2.355563 4.136308 4.661235 21 C 5.959368 3.843697 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140554 5.872921 23 C 7.497775 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641467 11.141179 5.200957 6.618814 25 C 7.072907 5.395927 6.623950 4.017275 2.090252 26 C 4.702432 8.717196 12.437714 6.551437 7.703859 27 C 4.977164 8.087464 11.095538 4.948542 6.753702 28 C 6.077530 9.996661 13.545172 7.479560 8.732930 29 C 6.294673 9.450592 12.318249 6.117541 7.903798 30 C 6.767082 10.331825 13.496294 7.297494 8.827159 31 C 8.191656 11.723323 14.757309 8.524148 10.067392 32 H 2.767175 2.330598 6.076448 3.305038 4.107710 33 H 3.271130 3.895881 7.443252 2.596913 2.072905 34 H 3.416379 2.313887 6.347246 3.356052 2.059650 35 H 4.384928 4.944286 6.934445 2.537803 5.198535 36 H 4.784367 3.888790 5.444040 3.110444 5.176051 37 H 3.821351 4.585810 7.064993 3.851771 5.940621 38 H 5.208326 4.606879 6.390253 0.977354 2.436898 39 H 6.469731 4.494320 4.497749 2.325148 3.851487 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360956 5.195102 2.599133 4.755742 5.453936 42 H 5.866892 3.475091 6.139300 4.881645 2.131622 43 H 2.446120 6.819318 11.113511 6.186130 6.699468 44 H 8.006073 6.396810 7.120197 4.610774 3.131544 45 H 4.433166 8.677552 12.667170 7.032997 7.910375 46 H 4.909702 7.483654 10.182681 4.049408 6.146709 47 H 6.775564 10.845067 14.532597 8.508730 9.613651 48 H 7.118543 9.938503 12.445939 6.288343 8.242893 6 7 8 9 10 6 N 0.000000 7 N 5.089111 0.000000 8 N 6.961563 2.254290 0.000000 9 N 7.613534 10.717285 12.703965 0.000000 10 C 3.235764 2.974540 4.501497 10.398843 0.000000 11 C 2.497218 4.452118 5.944569 10.053843 1.562113 12 C 3.587874 2.428952 3.609079 10.453294 1.547258 13 C 4.676126 3.424843 4.416671 11.841375 1.535096 14 C 3.026076 5.383558 7.029981 10.099526 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525191 4.317747 4.702920 12.939646 2.577686 17 C 5.504703 3.703667 4.731843 12.236858 2.548755 18 C 1.377609 5.989353 7.754176 6.865815 4.444596 19 C 6.855670 5.240293 5.255604 14.236378 3.867901 20 C 6.839787 4.733217 5.278857 13.589985 3.844840 21 C 6.058021 2.198941 1.324467 12.296043 3.606674 22 C 2.315168 6.471070 7.940669 7.774629 4.816460 23 C 7.399788 5.388330 5.502385 14.509189 4.332998 24 C 2.454815 6.710213 8.605065 5.395752 5.557420 25 C 6.398058 1.323694 1.353544 11.752195 4.127460 26 C 3.746093 7.844252 9.621062 4.833156 6.830095 27 C 2.830748 6.577614 8.655504 4.833741 5.641674 28 C 4.880647 8.714322 10.557662 3.511186 7.934385 29 C 4.216400 7.588763 9.682021 3.511444 6.933105 30 C 5.073936 8.604476 10.590392 2.591976 7.984438 31 C 6.468497 9.740362 11.731579 1.163402 9.303321 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968564 2.734477 4.159905 9.480741 2.160943 34 H 4.072885 3.303541 3.919839 11.137336 2.194398 35 H 2.799420 5.293260 7.178470 9.319604 2.833946 36 H 4.064479 5.510467 6.986894 11.066658 2.768327 37 H 3.257137 6.387248 7.988575 10.134776 3.502390 38 H 3.792950 1.917716 4.052220 9.744499 1.934181 39 H 5.279601 3.545941 4.959967 11.538154 2.710545 40 H 7.586469 6.078228 5.814310 15.074078 4.730549 41 H 7.581752 5.306504 5.862126 14.000327 4.714281 42 H 6.411574 3.228129 2.153178 12.902120 4.016854 43 H 3.359286 7.332851 8.684280 7.746506 5.836389 44 H 7.099373 2.103221 2.150446 11.912077 4.961053 45 H 4.111187 8.215449 9.827807 5.633539 7.108101 46 H 2.449408 5.889212 8.048993 5.652403 4.881309 47 H 5.847216 9.637158 11.398206 3.494347 8.904600 48 H 4.844645 7.766287 9.923173 3.495020 7.271955 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456914 5.914941 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829539 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439130 22 C 3.914234 4.585991 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798011 5.178728 6.532364 24 C 4.942830 5.583230 7.054540 5.333739 3.585139 25 C 5.644438 3.478967 4.239378 6.575079 6.147331 26 C 6.174327 6.689070 8.337981 6.625897 4.732209 27 C 5.223853 5.876661 7.086717 5.359234 4.123781 28 C 7.366350 7.826505 9.445895 7.698002 5.979923 29 C 6.586738 7.141883 8.356911 6.633946 5.509479 30 C 7.548961 8.030063 9.459907 7.706658 6.310243 31 C 8.923372 9.354445 10.760418 9.011864 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133522 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147927 5.092845 3.427755 5.608321 6.468607 41 H 5.633685 5.711339 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943552 6.408207 5.626154 43 H 4.947982 5.465542 7.199422 5.796776 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362579 6.835644 8.595065 6.947605 4.863984 46 H 4.570929 5.313090 6.256351 4.578557 3.716678 47 H 8.305854 8.711106 10.422612 8.681147 6.876337 48 H 7.049107 7.596028 8.616060 6.950648 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309090 6.827703 4.543819 4.997724 22 C 6.662662 7.301189 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809786 1.470284 9.276031 9.177972 25 C 4.912272 4.342229 7.250698 5.585239 5.076679 26 C 9.127130 9.158300 2.511244 10.494080 10.524976 27 C 8.141450 7.607253 2.482764 9.440199 8.975479 28 C 10.326672 10.156569 3.780619 11.685545 11.535627 29 C 9.462919 8.776611 3.762793 10.744867 10.134659 30 C 10.483259 9.991352 4.273867 11.805505 11.364386 31 C 11.829938 11.210473 5.702423 13.137659 12.573661 32 H 2.737814 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631946 5.471890 5.749149 34 H 2.893265 4.122092 4.798450 4.169407 5.116613 35 H 4.551059 3.846272 4.098306 5.569248 4.994396 36 H 3.348157 3.009696 5.347767 4.130155 3.848998 37 H 4.528223 4.636797 4.296985 5.490215 5.579937 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803156 7.102599 4.405540 5.371459 43 H 7.581447 8.341010 2.220576 8.923362 9.593656 44 H 5.798579 4.892434 7.953257 6.368215 5.533495 45 H 9.240318 9.540967 2.745890 10.611596 10.883450 46 H 7.391824 6.661250 2.670875 8.643321 8.014902 47 H 11.250928 11.180276 4.655776 12.619518 12.558969 48 H 9.811096 8.868361 4.630101 11.037167 10.191604 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823434 2.538618 9.812044 0.000000 25 C 2.090996 7.662941 5.632889 7.946848 0.000000 26 C 8.830230 3.025626 11.106178 1.403779 9.024779 27 C 8.032906 3.778119 9.783955 1.403216 7.807854 28 C 9.876301 4.409609 12.213749 2.425955 9.857726 29 C 9.167481 4.960032 11.019390 2.426837 8.752004 30 C 10.034490 5.219198 12.180157 2.803776 9.737872 31 C 11.263351 6.624125 13.451901 4.232350 10.817683 32 H 4.950267 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824889 6.132038 4.663800 3.871283 34 H 2.646806 4.614909 5.108096 6.065315 4.137732 35 H 6.410598 4.871282 5.727699 4.901450 6.527718 36 H 6.153623 5.781510 4.316247 6.398545 6.582297 37 H 7.009709 4.634067 5.932964 5.355650 7.593196 38 H 3.677149 5.671163 5.124532 5.635075 3.138957 39 H 4.687794 7.285972 3.372928 7.434840 4.276837 40 H 5.058138 8.515192 2.162733 9.989966 6.336342 41 H 5.779367 9.439989 2.145523 9.850648 5.539568 42 H 1.081145 6.945167 5.175750 8.213074 3.150613 43 H 7.614998 1.080595 9.826188 2.948846 8.471486 44 H 3.136743 8.480600 6.223377 8.508406 1.081491 45 H 8.948791 2.727886 11.342873 2.165832 9.369392 46 H 7.466795 4.044493 8.888308 2.147339 7.141284 47 H 10.706362 5.068261 13.198808 3.408811 10.746577 48 H 9.522154 5.902193 11.179472 3.409985 8.886868 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708991 5.019963 6.821922 6.254626 7.062838 34 H 7.066308 6.557785 8.293672 7.863632 8.651912 35 H 6.255002 4.669753 7.192704 5.859563 7.028230 36 H 7.706568 6.350922 8.763831 7.593380 8.719438 37 H 6.541222 5.516428 7.632894 6.771282 7.738038 38 H 6.935109 5.328791 7.797740 6.404089 7.570807 39 H 8.812843 7.053875 9.703373 8.130900 9.404703 40 H 11.149481 10.261838 12.389682 11.593952 12.599087 41 H 11.223916 9.516651 12.161600 10.598268 11.881843 42 H 9.152581 8.580244 10.278448 9.770531 10.565516 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583768 8.221625 10.304593 9.045287 10.061264 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382612 3.251910 0.000000 34 H 10.015079 2.606379 1.778881 0.000000 35 H 8.269178 3.059450 4.266262 4.749375 0.000000 36 H 9.998151 2.496839 4.716691 4.527045 1.776031 37 H 9.045681 2.473871 4.854810 4.877635 1.774132 38 H 8.740665 4.034336 2.600975 3.460924 3.492645 39 H 10.555180 4.319274 4.530193 4.581159 3.546192 40 H 13.957923 4.494148 6.149626 4.650796 6.438279 41 H 13.028272 5.806235 6.602097 6.116076 5.556459 42 H 11.840201 4.914937 3.580347 2.546722 6.846333 43 H 6.635009 5.143131 4.667245 5.397763 5.926851 44 H 11.044520 6.969115 4.766331 5.189953 7.122256 45 H 4.580836 6.844878 5.868237 7.052291 6.736084 46 H 4.596569 5.573800 4.582484 6.085491 3.783566 47 H 2.676179 8.956408 7.685778 9.113591 8.221469 48 H 2.676178 8.048916 6.775456 8.409920 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412165 0.000000 40 H 4.931365 6.132856 6.056487 4.951066 0.000000 41 H 4.521576 6.288670 4.768565 2.498569 4.300573 42 H 6.420184 7.187038 4.508452 5.357783 4.701601 43 H 6.815407 5.592377 6.667622 8.347279 9.354833 44 H 7.266330 8.338927 3.662991 4.661166 7.154569 45 H 8.031603 6.781845 7.433615 9.307533 11.178269 46 H 5.501236 4.870094 4.465398 6.052600 9.516716 47 H 9.757922 8.562274 8.810752 10.753815 13.285716 48 H 7.826627 7.162397 6.520311 8.117479 11.943698 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485516 7.610398 0.000000 44 H 5.807186 4.167815 9.291414 0.000000 45 H 11.654922 9.148978 2.249726 10.010123 0.000000 46 H 8.508149 8.074667 4.798812 7.531834 4.298448 47 H 13.207326 11.061444 4.700634 11.198997 2.451514 48 H 10.550417 10.211857 6.348173 9.065344 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110702604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3064 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2365 1753. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000460 -0.000003145 -0.000002099 2 9 0.000000315 -0.000002319 -0.000000742 3 9 -0.000000146 0.000001418 -0.000000210 4 8 -0.000000212 0.000001477 0.000000591 5 7 -0.000000156 -0.000000884 0.000003032 6 7 0.000000086 -0.000000245 -0.000001375 7 7 -0.000000117 0.000000313 0.000003690 8 7 -0.000000088 -0.000001238 0.000005403 9 7 -0.000000326 0.000002426 -0.000000010 10 6 -0.000000001 0.000000039 0.000000104 11 6 0.000000099 -0.000000373 -0.000001690 12 6 0.000000117 -0.000001382 0.000001334 13 6 -0.000000035 0.000000420 0.000000031 14 6 -0.000000021 0.000001104 -0.000002849 15 6 0.000000177 -0.000001060 -0.000001643 16 6 0.000000046 -0.000000781 -0.000000464 17 6 -0.000000220 0.000001984 0.000000356 18 6 0.000000232 -0.000001174 -0.000001483 19 6 0.000000088 -0.000000470 -0.000000533 20 6 -0.000000335 0.000002335 0.000000270 21 6 0.000000095 -0.000001937 0.000003898 22 6 0.000000403 -0.000002827 -0.000001855 23 6 -0.000000114 0.000001081 -0.000000066 24 6 0.000000101 -0.000000433 -0.000001198 25 6 -0.000000181 0.000000292 0.000005042 26 6 0.000000131 -0.000001374 -0.000001278 27 6 -0.000000113 0.000001221 -0.000000708 28 6 0.000000119 -0.000000639 -0.000000899 29 6 -0.000000343 0.000001964 -0.000000487 30 6 -0.000000160 0.000001051 -0.000000574 31 6 -0.000000025 0.000001871 -0.000000350 32 1 0.000000249 -0.000001355 -0.000002131 33 1 0.000000125 -0.000001493 0.000001430 34 1 0.000000279 -0.000002490 0.000000864 35 1 -0.000000160 0.000002066 -0.000002440 36 1 -0.000000077 0.000001572 -0.000002910 37 1 0.000000071 0.000000723 -0.000004104 38 1 -0.000000255 0.000001552 0.000001796 39 1 -0.000000373 0.000002944 0.000000631 40 1 0.000000219 -0.000001447 -0.000000833 41 1 -0.000000449 0.000003570 0.000000521 42 1 0.000000278 -0.000002992 0.000003356 43 1 0.000000532 -0.000003814 -0.000002009 44 1 -0.000000379 0.000001214 0.000006050 45 1 0.000000397 -0.000002645 -0.000001616 46 1 -0.000000193 0.000001935 -0.000000638 47 1 0.000000234 -0.000001332 -0.000001080 48 1 -0.000000377 0.000003278 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000026 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 91 DE= 7.73D-11 DEPred=-3.17D-12 R=-2.44D+01 Trust test=-2.44D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00220 0.00316 0.00351 0.00474 Eigenvalues --- 0.00542 0.00987 0.01230 0.01398 0.01497 Eigenvalues --- 0.01801 0.01836 0.01929 0.02063 0.02064 Eigenvalues --- 0.02128 0.02131 0.02149 0.02165 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02506 0.02755 0.02968 0.03773 0.03846 Eigenvalues --- 0.04780 0.04903 0.05260 0.05592 0.05633 Eigenvalues --- 0.05676 0.05891 0.06115 0.06349 0.06736 Eigenvalues --- 0.07330 0.07983 0.08874 0.09353 0.12352 Eigenvalues --- 0.13976 0.14807 0.15384 0.15930 0.15999 Eigenvalues --- 0.16002 0.16005 0.16011 0.16022 0.16038 Eigenvalues --- 0.16051 0.16111 0.16294 0.16520 0.17441 Eigenvalues --- 0.18115 0.18504 0.19825 0.21337 0.22048 Eigenvalues --- 0.22502 0.22779 0.23192 0.23705 0.24049 Eigenvalues --- 0.24138 0.24424 0.24753 0.24962 0.25022 Eigenvalues --- 0.25332 0.25780 0.25889 0.26505 0.26669 Eigenvalues --- 0.28148 0.28675 0.29328 0.30926 0.31690 Eigenvalues --- 0.32464 0.32955 0.33900 0.34440 0.34472 Eigenvalues --- 0.34536 0.34540 0.34791 0.34954 0.35322 Eigenvalues --- 0.35401 0.35425 0.35475 0.35504 0.35551 Eigenvalues --- 0.35578 0.35630 0.35897 0.36106 0.36183 Eigenvalues --- 0.38668 0.41042 0.41956 0.42020 0.42464 Eigenvalues --- 0.42867 0.43604 0.44263 0.45681 0.45924 Eigenvalues --- 0.46629 0.47004 0.47295 0.47533 0.47697 Eigenvalues --- 0.47744 0.48672 0.49893 0.51921 0.52433 Eigenvalues --- 0.53309 0.54643 0.55417 0.57225 0.61582 Eigenvalues --- 0.63034 0.65226 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.75699016D-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: 0.59164 0.40836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.769253D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714654 2.562754 2 9 0 -3.569176 -1.142524 1.732018 3 9 0 -7.010377 -1.112135 -1.438046 4 8 0 -0.873536 0.290073 -1.258573 5 7 0 -2.130564 2.040720 0.730563 6 7 0 1.550237 -1.017779 0.229937 7 7 0 -1.823212 2.743069 -0.382374 8 7 0 -3.484595 3.761600 0.750860 9 7 0 8.660766 0.930088 -1.670614 10 6 0 -1.561272 -0.209889 -0.138840 11 6 0 -0.886740 -1.562343 0.256220 12 6 0 -1.438034 0.801599 1.025511 13 6 0 -3.038200 -0.457640 -0.476216 14 6 0 -0.805333 -2.513826 -0.940650 15 6 0 0.478391 -1.383424 0.866266 16 6 0 -3.968977 -0.907376 0.461940 17 6 0 -3.519361 -0.242643 -1.770086 18 6 0 2.652132 -0.968638 1.055296 19 6 0 -5.304182 -1.134737 0.170906 20 6 0 -4.851015 -0.456743 -2.113542 21 6 0 -3.121986 2.659724 1.390076 22 6 0 2.404190 -1.316161 2.361071 23 6 0 -5.722440 -0.899765 -1.130618 24 6 0 3.948819 -0.565555 0.491501 25 6 0 -2.665511 3.762677 -0.326721 26 6 0 5.113878 -0.523031 1.273436 27 6 0 4.033640 -0.211692 -0.863711 28 6 0 6.325796 -0.139654 0.723544 29 6 0 5.240612 0.173316 -1.425495 30 6 0 6.396687 0.211781 -0.633154 31 6 0 7.644526 0.607664 -1.204994 32 1 0 -1.527088 -2.012024 1.021009 33 1 0 -0.380026 1.026586 1.182318 34 1 0 -1.859198 0.401366 1.947542 35 1 0 -0.152171 -2.100680 -1.710653 36 1 0 -1.796855 -2.678072 -1.370185 37 1 0 -0.403979 -3.479840 -0.623430 38 1 0 -1.072150 1.245350 -1.315316 39 1 0 -2.815608 0.095441 -2.522214 40 1 0 -5.989093 -1.482420 0.935011 41 1 0 -5.210900 -0.286350 -3.121928 42 1 0 -3.535391 2.283091 2.315343 43 1 0 3.087302 -1.361151 3.197145 44 1 0 -2.679798 4.528960 -1.089759 45 1 0 5.081101 -0.792593 2.323773 46 1 0 3.135095 -0.242985 -1.469333 47 1 0 7.219516 -0.110988 1.337611 48 1 0 5.294199 0.445022 -2.474419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611088 4.273458 6.297556 0.000000 5 N 5.076013 3.633946 6.201285 2.932839 0.000000 6 N 2.562360 5.336684 8.722108 3.130626 4.811792 7 N 5.930775 4.755721 6.548567 2.772507 1.351440 8 N 7.156578 5.002025 6.401230 4.786120 2.189804 9 N 9.352697 12.862547 15.805362 9.564639 11.110894 10 C 3.861571 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672683 2.969938 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919233 14 C 3.916142 4.081967 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484708 17 C 6.259422 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980052 4.400986 5.660024 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661235 21 C 5.959367 3.843695 6.111037 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140555 5.872921 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641467 11.141179 5.200958 6.618815 25 C 7.072907 5.395925 6.623948 4.017275 2.090252 26 C 4.702432 8.717196 12.437715 6.551438 7.703861 27 C 4.977164 8.087464 11.095538 4.948542 6.753701 28 C 6.077530 9.996661 13.545172 7.479561 8.732932 29 C 6.294673 9.450592 12.318249 6.117541 7.903798 30 C 6.767082 10.331825 13.496294 7.297494 8.827160 31 C 8.191656 11.723323 14.757310 8.524149 10.067393 32 H 2.767174 2.330598 6.076447 3.305038 4.107710 33 H 3.271131 3.895881 7.443252 2.596912 2.072905 34 H 3.416378 2.313887 6.347247 3.356052 2.059650 35 H 4.384928 4.944287 6.934444 2.537803 5.198535 36 H 4.784367 3.888791 5.444040 3.110444 5.176051 37 H 3.821351 4.585810 7.064993 3.851771 5.940621 38 H 5.208326 4.606878 6.390253 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851487 40 H 6.938209 2.570359 2.609892 5.841444 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453936 42 H 5.866891 3.475089 6.139301 4.881646 2.131621 43 H 2.446120 6.819318 11.113511 6.186130 6.699469 44 H 8.006073 6.396808 7.120195 4.610774 3.131544 45 H 4.433166 8.677552 12.667171 7.032998 7.910378 46 H 4.909702 7.483654 10.182681 4.049407 6.146708 47 H 6.775564 10.845068 14.532598 8.508731 9.613654 48 H 7.118543 9.938503 12.445939 6.288343 8.242892 6 7 8 9 10 6 N 0.000000 7 N 5.089112 0.000000 8 N 6.961563 2.254290 0.000000 9 N 7.613534 10.717287 12.703968 0.000000 10 C 3.235764 2.974540 4.501496 10.398843 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587874 2.428952 3.609079 10.453295 1.547258 13 C 4.676126 3.424842 4.416670 11.841376 1.535096 14 C 3.026076 5.383558 7.029980 10.099525 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525191 4.317745 4.702918 12.939647 2.577686 17 C 5.504703 3.703666 4.731843 12.236858 2.548755 18 C 1.377609 5.989354 7.754177 6.865816 4.444596 19 C 6.855670 5.240291 5.255602 14.236378 3.867901 20 C 6.839787 4.733216 5.278856 13.589986 3.844840 21 C 6.058021 2.198941 1.324467 12.296044 3.606673 22 C 2.315168 6.471072 7.940669 7.774629 4.816460 23 C 7.399788 5.388329 5.502384 14.509189 4.332998 24 C 2.454815 6.710215 8.605067 5.395752 5.557420 25 C 6.398059 1.323694 1.353544 11.752199 4.127460 26 C 3.746092 7.844255 9.621065 4.833156 6.830096 27 C 2.830748 6.577614 8.655504 4.833741 5.641673 28 C 4.880647 8.714325 10.557665 3.511186 7.934385 29 C 4.216400 7.588764 9.682022 3.511444 6.933105 30 C 5.073936 8.604478 10.590394 2.591976 7.984439 31 C 6.468497 9.740365 11.731582 1.163402 9.303321 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968565 2.734477 4.159905 9.480741 2.160943 34 H 4.072884 3.303540 3.919839 11.137335 2.194398 35 H 2.799420 5.293261 7.178469 9.319604 2.833946 36 H 4.064479 5.510467 6.986893 11.066658 2.768327 37 H 3.257136 6.387248 7.988575 10.134775 3.502390 38 H 3.792951 1.917717 4.052221 9.744500 1.934181 39 H 5.279601 3.545942 4.959968 11.538155 2.710545 40 H 7.586469 6.078226 5.814307 15.074079 4.730549 41 H 7.581752 5.306503 5.862126 14.000327 4.714281 42 H 6.411574 3.228129 2.153178 12.902121 4.016854 43 H 3.359286 7.332853 8.684280 7.746506 5.836389 44 H 7.099374 2.103221 2.150446 11.912081 4.961053 45 H 4.111187 8.215453 9.827811 5.633539 7.108102 46 H 2.449408 5.889211 8.048991 5.652403 4.881308 47 H 5.847216 9.637163 11.398210 3.494347 8.904601 48 H 4.844645 7.766287 9.923172 3.495020 7.271954 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456914 5.914941 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829538 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.585991 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798011 5.178728 6.532364 24 C 4.942830 5.583230 7.054541 5.333739 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689071 8.337981 6.625896 4.732209 27 C 5.223853 5.876660 7.086717 5.359234 4.123781 28 C 7.366349 7.826506 9.445896 7.698001 5.979923 29 C 6.586738 7.141882 8.356911 6.633947 5.509479 30 C 7.548961 8.030063 9.459907 7.706657 6.310243 31 C 8.923372 9.354446 10.760419 9.011863 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465542 7.199422 5.796776 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835646 8.595066 6.947603 4.863984 46 H 4.570929 5.313089 6.256351 4.578558 3.716678 47 H 8.305854 8.711107 10.422613 8.681146 6.876337 48 H 7.049107 7.596027 8.616060 6.950649 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309090 6.827703 4.543818 4.997724 22 C 6.662662 7.301189 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809786 1.470284 9.276031 9.177972 25 C 4.912270 4.342228 7.250699 5.585237 5.076678 26 C 9.127130 9.158301 2.511244 10.494081 10.524976 27 C 8.141449 7.607253 2.482764 9.440199 8.975479 28 C 10.326673 10.156570 3.780618 11.685545 11.535628 29 C 9.462919 8.776611 3.762793 10.744867 10.134660 30 C 10.483259 9.991353 4.273867 11.805505 11.364386 31 C 11.829939 11.210474 5.702423 13.137659 12.573662 32 H 2.737814 3.858766 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631946 5.471890 5.749149 34 H 2.893266 4.122093 4.798449 4.169408 5.116613 35 H 4.551059 3.846272 4.098306 5.569248 4.994395 36 H 3.348157 3.009696 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296984 5.490216 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102599 4.405539 5.371459 43 H 7.581446 8.341010 2.220576 8.923362 9.593656 44 H 5.798577 4.892433 7.953259 6.368212 5.533493 45 H 9.240319 9.540968 2.745890 10.611597 10.883450 46 H 7.391824 6.661249 2.670875 8.643321 8.014902 47 H 11.250928 11.180277 4.655776 12.619519 12.558970 48 H 9.811096 8.868361 4.630101 11.037167 10.191604 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823435 2.538618 9.812044 0.000000 25 C 2.090996 7.662943 5.632888 7.946851 0.000000 26 C 8.830232 3.025626 11.106179 1.403779 9.024782 27 C 8.032905 3.778119 9.783955 1.403216 7.807855 28 C 9.876303 4.409609 12.213749 2.425955 9.857730 29 C 9.167481 4.960032 11.019390 2.426837 8.752006 30 C 10.034491 5.219198 12.180158 2.803776 9.737875 31 C 11.263353 6.624125 13.451901 4.232350 10.817686 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824890 6.132038 4.663800 3.871283 34 H 2.646806 4.614909 5.108097 6.065315 4.137732 35 H 6.410598 4.871282 5.727699 4.901450 6.527718 36 H 6.153623 5.781510 4.316247 6.398545 6.582297 37 H 7.009709 4.634066 5.932964 5.355649 7.593196 38 H 3.677149 5.671164 5.124532 5.635077 3.138958 39 H 4.687795 7.285972 3.372928 7.434841 4.276838 40 H 5.058136 8.515192 2.162733 9.989966 6.336340 41 H 5.779368 9.439989 2.145523 9.850649 5.539568 42 H 1.081145 6.945166 5.175751 8.213074 3.150613 43 H 7.614998 1.080595 9.826188 2.948846 8.471488 44 H 3.136743 8.480602 6.223375 8.508409 1.081491 45 H 8.948794 2.727886 11.342874 2.165832 9.369397 46 H 7.466793 4.044493 8.888308 2.147339 7.141283 47 H 10.706365 5.068261 13.198808 3.408811 10.746582 48 H 9.522153 5.902193 11.179472 3.409985 8.886869 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708993 5.019962 6.821923 6.254625 7.062838 34 H 7.066309 6.557783 8.293672 7.863631 8.651911 35 H 6.255001 4.669754 7.192704 5.859563 7.028230 36 H 7.706567 6.350923 8.763831 7.593380 8.719438 37 H 6.541221 5.516429 7.632892 6.771282 7.738037 38 H 6.935111 5.328791 7.797743 6.404090 7.570808 39 H 8.812844 7.053875 9.703374 8.130900 9.404704 40 H 11.149481 10.261838 12.389682 11.593952 12.599087 41 H 11.223917 9.516651 12.161601 10.598268 11.881844 42 H 9.152582 8.580243 10.278450 9.770530 10.565517 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583773 8.221626 10.304598 9.045289 10.061268 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382612 3.251911 0.000000 34 H 10.015079 2.606379 1.778881 0.000000 35 H 8.269178 3.059450 4.266262 4.749375 0.000000 36 H 9.998151 2.496839 4.716691 4.527045 1.776031 37 H 9.045680 2.473871 4.854810 4.877635 1.774132 38 H 8.740667 4.034336 2.600975 3.460924 3.492645 39 H 10.555181 4.319273 4.530193 4.581160 3.546191 40 H 13.957924 4.494148 6.149626 4.650796 6.438279 41 H 13.028273 5.806234 6.602097 6.116077 5.556459 42 H 11.840202 4.914936 3.580346 2.546722 6.846332 43 H 6.635009 5.143131 4.667245 5.397762 5.926852 44 H 11.044524 6.969115 4.766331 5.189953 7.122256 45 H 4.580836 6.844878 5.868239 7.052292 6.736083 46 H 4.596569 5.573800 4.582482 6.085489 3.783568 47 H 2.676179 8.956408 7.685780 9.113592 8.221469 48 H 2.676178 8.048916 6.775454 8.409919 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412164 0.000000 40 H 4.931366 6.132856 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420184 7.187037 4.508453 5.357784 4.701600 43 H 6.815407 5.592377 6.667623 8.347279 9.354833 44 H 7.266329 8.338927 3.662991 4.661166 7.154566 45 H 8.031602 6.781843 7.433618 9.307534 11.178269 46 H 5.501238 4.870095 4.465398 6.052599 9.516715 47 H 9.757921 8.562272 8.810755 10.753816 13.285716 48 H 7.826628 7.162397 6.520311 8.117479 11.943698 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485516 7.610397 0.000000 44 H 5.807185 4.167815 9.291416 0.000000 45 H 11.654923 9.148980 2.249726 10.010129 0.000000 46 H 8.508149 8.074665 4.798812 7.531834 4.298448 47 H 13.207327 11.061446 4.700634 11.199003 2.451514 48 H 10.550417 10.211855 6.348173 9.065345 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110759889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2434 721. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000462 -0.000003150 -0.000002106 2 9 0.000000314 -0.000002340 -0.000000744 3 9 -0.000000157 0.000001421 -0.000000211 4 8 -0.000000195 0.000001471 0.000000597 5 7 -0.000000045 -0.000001009 0.000002953 6 7 0.000000085 -0.000000211 -0.000001361 7 7 -0.000000150 0.000000339 0.000003752 8 7 -0.000000053 -0.000001113 0.000005313 9 7 -0.000000329 0.000002450 -0.000000013 10 6 -0.000000013 0.000000062 0.000000103 11 6 0.000000095 -0.000000372 -0.000001681 12 6 0.000000107 -0.000001380 0.000001322 13 6 -0.000000051 0.000000417 -0.000000020 14 6 -0.000000020 0.000001092 -0.000002861 15 6 0.000000197 -0.000001084 -0.000001650 16 6 0.000000086 -0.000000777 -0.000000432 17 6 -0.000000240 0.000001992 0.000000355 18 6 0.000000197 -0.000001205 -0.000001478 19 6 0.000000082 -0.000000491 -0.000000495 20 6 -0.000000305 0.000002353 0.000000279 21 6 0.000000048 -0.000001902 0.000003833 22 6 0.000000412 -0.000002810 -0.000001854 23 6 -0.000000128 0.000001093 -0.000000139 24 6 0.000000109 -0.000000445 -0.000001166 25 6 -0.000000197 0.000000276 0.000005117 26 6 0.000000175 -0.000001319 -0.000001278 27 6 -0.000000120 0.000001181 -0.000000744 28 6 0.000000094 -0.000000597 -0.000000908 29 6 -0.000000280 0.000001931 -0.000000489 30 6 -0.000000147 0.000001044 -0.000000561 31 6 -0.000000071 0.000001842 -0.000000328 32 1 0.000000248 -0.000001352 -0.000002131 33 1 0.000000126 -0.000001497 0.000001438 34 1 0.000000269 -0.000002500 0.000000872 35 1 -0.000000157 0.000002067 -0.000002440 36 1 -0.000000074 0.000001578 -0.000002908 37 1 0.000000066 0.000000723 -0.000004101 38 1 -0.000000250 0.000001548 0.000001813 39 1 -0.000000382 0.000002945 0.000000652 40 1 0.000000208 -0.000001458 -0.000000823 41 1 -0.000000453 0.000003575 0.000000532 42 1 0.000000239 -0.000003025 0.000003416 43 1 0.000000530 -0.000003811 -0.000002015 44 1 -0.000000367 0.000001203 0.000006072 45 1 0.000000391 -0.000002615 -0.000001611 46 1 -0.000000196 0.000001906 -0.000000648 47 1 0.000000214 -0.000001302 -0.000001083 48 1 -0.000000376 0.000003253 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 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 0.000000053 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 92 Trust test= 0.00D+00 RLast= 5.08D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00202 0.00296 0.00322 0.00446 Eigenvalues --- 0.00553 0.00988 0.01231 0.01410 0.01497 Eigenvalues --- 0.01801 0.01858 0.01932 0.02059 0.02064 Eigenvalues --- 0.02128 0.02133 0.02149 0.02166 0.02175 Eigenvalues --- 0.02187 0.02193 0.02204 0.02212 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02457 Eigenvalues --- 0.02506 0.02755 0.02975 0.03710 0.03857 Eigenvalues --- 0.04789 0.04926 0.05269 0.05588 0.05633 Eigenvalues --- 0.05680 0.05925 0.06118 0.06356 0.06738 Eigenvalues --- 0.07337 0.08066 0.08819 0.09363 0.12301 Eigenvalues --- 0.13549 0.14719 0.15206 0.15934 0.15999 Eigenvalues --- 0.16003 0.16006 0.16010 0.16025 0.16037 Eigenvalues --- 0.16045 0.16112 0.16289 0.16493 0.17450 Eigenvalues --- 0.18114 0.18551 0.19936 0.21215 0.21908 Eigenvalues --- 0.22464 0.22757 0.23291 0.23771 0.24094 Eigenvalues --- 0.24160 0.24418 0.24755 0.24964 0.25016 Eigenvalues --- 0.25312 0.25820 0.25882 0.26427 0.26728 Eigenvalues --- 0.28153 0.28686 0.29359 0.30358 0.31649 Eigenvalues --- 0.32481 0.33207 0.33897 0.34441 0.34472 Eigenvalues --- 0.34538 0.34541 0.34794 0.35032 0.35298 Eigenvalues --- 0.35401 0.35421 0.35477 0.35515 0.35536 Eigenvalues --- 0.35597 0.35636 0.35911 0.36090 0.36298 Eigenvalues --- 0.38648 0.41133 0.41876 0.42054 0.42517 Eigenvalues --- 0.42837 0.43684 0.44217 0.45381 0.45967 Eigenvalues --- 0.46649 0.47085 0.47323 0.47506 0.47690 Eigenvalues --- 0.47747 0.48660 0.49864 0.51943 0.52514 Eigenvalues --- 0.53353 0.54535 0.55611 0.57226 0.61805 Eigenvalues --- 0.62922 0.65710 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.03135910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18926 0.81074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 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3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.744096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562750 2 9 0 -3.569174 -1.142519 1.732021 3 9 0 -7.010381 -1.112126 -1.438036 4 8 0 -0.873537 0.290065 -1.258578 5 7 0 -2.130555 2.040719 0.730558 6 7 0 1.550235 -1.017783 0.229936 7 7 0 -1.823203 2.743065 -0.382382 8 7 0 -3.484579 3.761604 0.750856 9 7 0 8.660759 0.930112 -1.670606 10 6 0 -1.561271 -0.209894 -0.138844 11 6 0 -0.886742 -1.562348 0.256217 12 6 0 -1.438028 0.801596 1.025506 13 6 0 -3.038200 -0.457641 -0.476215 14 6 0 -0.805336 -2.513832 -0.940652 15 6 0 0.478390 -1.383432 0.866264 16 6 0 -3.968977 -0.907372 0.461943 17 6 0 -3.519364 -0.242645 -1.770085 18 6 0 2.652130 -0.968644 1.055295 19 6 0 -5.304183 -1.134730 0.170912 20 6 0 -4.851019 -0.456742 -2.113538 21 6 0 -3.121972 2.659727 1.390072 22 6 0 2.404189 -1.316175 2.361069 23 6 0 -5.722443 -0.899759 -1.130611 24 6 0 3.948816 -0.565555 0.491502 25 6 0 -2.665499 3.762676 -0.326727 26 6 0 5.113874 -0.523027 1.273439 27 6 0 4.033637 -0.211691 -0.863710 28 6 0 6.325791 -0.139644 0.723548 29 6 0 5.240608 0.173323 -1.425492 30 6 0 6.396682 0.211793 -0.633150 31 6 0 7.644520 0.607682 -1.204987 32 1 0 -1.527091 -2.012028 1.021007 33 1 0 -0.380019 1.026580 1.182311 34 1 0 -1.859191 0.401366 1.947539 35 1 0 -0.152174 -2.100688 -1.710655 36 1 0 -1.796859 -2.678077 -1.370187 37 1 0 -0.403985 -3.479847 -0.623431 38 1 0 -1.072149 1.245342 -1.315323 39 1 0 -2.815611 0.095435 -2.522215 40 1 0 -5.989094 -1.482410 0.935020 41 1 0 -5.210906 -0.286350 -3.121924 42 1 0 -3.535376 2.283098 2.315341 43 1 0 3.087301 -1.361169 3.197142 44 1 0 -2.679785 4.528958 -1.089767 45 1 0 5.081097 -0.792590 2.323775 46 1 0 3.135093 -0.242987 -1.469332 47 1 0 7.219510 -0.110975 1.337616 48 1 0 5.294195 0.445031 -2.474415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076019 3.633946 6.201285 2.932839 0.000000 6 N 2.562360 5.336681 8.722109 3.130625 4.811784 7 N 5.930782 4.755721 6.548567 2.772507 1.351440 8 N 7.156584 5.002026 6.401232 4.786121 2.189804 9 N 9.352697 12.862540 15.805362 9.564634 11.110872 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369628 2.392952 3.841115 12 C 3.672688 2.969938 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919234 14 C 3.916139 4.081970 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839968 3.023781 4.306949 16 C 5.229511 1.352123 3.591934 3.738422 3.484708 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260417 9.980051 4.400987 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959373 3.843696 6.111039 4.205486 1.342028 22 C 1.711998 6.008904 10.154259 5.140558 5.872921 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641462 11.141178 5.200957 6.618803 25 C 7.072914 5.395926 6.623950 4.017275 2.090252 26 C 4.702432 8.717190 12.437713 6.551437 7.703847 27 C 4.977164 8.087459 11.095539 4.948539 6.753688 28 C 6.077530 9.996655 13.545171 7.479558 8.732915 29 C 6.294673 9.450587 12.318250 6.117536 7.903781 30 C 6.767082 10.331819 13.496294 7.297490 8.827142 31 C 8.191656 11.723317 14.757309 8.524144 10.067373 32 H 2.767174 2.330599 6.076446 3.305038 4.107711 33 H 3.271138 3.895881 7.443252 2.596913 2.072905 34 H 3.416383 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944289 6.934449 2.537802 5.198535 36 H 4.784365 3.888795 5.444044 3.110442 5.176052 37 H 3.821346 4.585813 7.064995 3.851770 5.940621 38 H 5.208332 4.606878 6.390252 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325147 3.851488 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866895 3.475091 6.139304 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186134 6.699470 44 H 8.006080 6.396808 7.120196 4.610774 3.131544 45 H 4.433167 8.677546 12.667169 7.032998 7.910366 46 H 4.909702 7.483650 10.182683 4.049404 6.146696 47 H 6.775564 10.845060 14.532596 8.508728 9.613636 48 H 7.118543 9.938498 12.445940 6.288338 8.242874 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717265 12.703939 0.000000 10 C 3.235761 2.974540 4.501497 10.398837 0.000000 11 C 2.497218 4.452118 5.944569 10.053844 1.562113 12 C 3.587866 2.428952 3.609079 10.453278 1.547258 13 C 4.676125 3.424842 4.416672 11.841371 1.535096 14 C 3.026079 5.383557 7.029981 10.099532 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525189 4.317745 4.702919 12.939642 2.577686 17 C 5.504703 3.703667 4.731846 12.236856 2.548754 18 C 1.377609 5.989349 7.754169 6.865816 4.444594 19 C 6.855669 5.240291 5.255604 14.236374 3.867901 20 C 6.839787 4.733216 5.278859 13.589985 3.844840 21 C 6.058013 2.198941 1.324467 12.296018 3.606674 22 C 2.315168 6.471073 7.940668 7.774630 4.816460 23 C 7.399788 5.388329 5.502387 14.509188 4.332998 24 C 2.454815 6.710204 8.605053 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752172 4.127460 26 C 3.746093 7.844242 9.621048 4.833157 6.830092 27 C 2.830747 6.577601 8.655488 4.833741 5.641669 28 C 4.880647 8.714309 10.557644 3.511186 7.934380 29 C 4.216400 7.588746 9.682001 3.511445 6.933100 30 C 5.073935 8.604460 10.590371 2.591977 7.984433 31 C 6.468497 9.740344 11.731555 1.163402 9.303315 32 H 3.329301 4.966698 6.102423 10.940441 2.143387 33 H 2.968555 2.734477 4.159905 9.480722 2.160943 34 H 4.072877 3.303541 3.919839 11.137319 2.194398 35 H 2.799423 5.293259 7.178470 9.319610 2.833946 36 H 4.064481 5.510465 6.986895 11.066664 2.768327 37 H 3.257141 6.387247 7.988576 10.134786 3.502390 38 H 3.792948 1.917716 4.052221 9.744490 1.934181 39 H 5.279602 3.545942 4.959971 11.538154 2.710545 40 H 7.586468 6.078226 5.814309 15.074074 4.730549 41 H 7.581753 5.306503 5.862129 14.000328 4.714281 42 H 6.411565 3.228129 2.153178 12.902095 4.016855 43 H 3.359286 7.332856 8.684280 7.746507 5.836391 44 H 7.099368 2.103221 2.150446 11.912053 4.961053 45 H 4.111187 8.215442 9.827795 5.633539 7.108099 46 H 2.449407 5.889199 8.048978 5.652403 4.881304 47 H 5.847216 9.637146 11.398187 3.494347 8.904596 48 H 4.844644 7.766268 9.923150 3.495020 7.271949 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749064 4.804739 2.442773 4.687732 6.175806 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585991 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532364 24 C 4.942830 5.583220 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174328 6.689060 8.337978 6.625901 4.732209 27 C 5.223853 5.876649 7.086715 5.359238 4.123781 28 C 7.366350 7.826493 9.445892 7.698006 5.979923 29 C 6.586738 7.141869 8.356908 6.633951 5.509478 30 C 7.548961 8.030049 9.459903 7.706663 6.310243 31 C 8.923372 9.354431 10.760415 9.011869 7.720624 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236819 3.133519 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468606 41 H 5.633685 5.711340 3.427793 5.397098 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465543 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362579 6.835636 8.595064 6.947608 4.863984 46 H 4.570929 5.313078 6.256349 4.578561 3.716678 47 H 8.305855 8.711094 10.422609 8.681151 6.876338 48 H 7.049107 7.596013 8.616057 6.950653 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309092 6.827695 4.543820 4.997727 22 C 6.662660 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809786 1.470284 9.276029 9.177972 25 C 4.912271 4.342230 7.250693 5.585238 5.076680 26 C 9.127126 9.158300 2.511244 10.494077 10.524976 27 C 8.141447 7.607253 2.482764 9.440197 8.975480 28 C 10.326668 10.156568 3.780619 11.685542 11.535627 29 C 9.462915 8.776610 3.762793 10.744865 10.134660 30 C 10.483255 9.991351 4.273867 11.805502 11.364386 31 C 11.829934 11.210472 5.702423 13.137656 12.573661 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116613 35 H 4.551062 3.846275 4.098307 5.569252 4.994400 36 H 3.348162 3.009696 5.347769 4.130160 3.848999 37 H 4.528226 4.636797 4.296988 5.490218 5.579938 38 H 4.022992 2.899962 4.938807 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803159 7.102589 4.405542 5.371463 43 H 7.581445 8.341011 2.220576 8.923359 9.593657 44 H 5.798578 4.892435 7.953253 6.368213 5.533495 45 H 9.240315 9.540967 2.745890 10.611593 10.883449 46 H 7.391822 6.661250 2.670875 8.643320 8.014904 47 H 11.250923 11.180275 4.655777 12.619514 12.558969 48 H 9.811093 8.868360 4.630101 11.037165 10.191604 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078015 8.854794 0.000000 24 C 7.823421 2.538618 9.812043 0.000000 25 C 2.090996 7.662943 5.632889 7.946838 0.000000 26 C 8.830215 3.025627 11.106177 1.403779 9.024767 27 C 8.032890 3.778119 9.783955 1.403216 7.807840 28 C 9.876283 4.409610 12.213747 2.425955 9.857711 29 C 9.167462 4.960032 11.019390 2.426837 8.751986 30 C 10.034470 5.219198 12.180156 2.803776 9.737853 31 C 11.263328 6.624126 13.451900 4.232350 10.817662 32 H 4.950268 4.211287 4.844336 5.688427 6.038176 33 H 3.198225 3.824890 6.132038 4.663788 3.871283 34 H 2.646806 4.614906 5.108096 6.065304 4.137732 35 H 6.410598 4.871282 5.727703 4.901453 6.527717 36 H 6.153625 5.781509 4.316251 6.398548 6.582297 37 H 7.009710 4.634065 5.932966 5.355655 7.593196 38 H 3.677149 5.671168 5.124531 5.635073 3.138958 39 H 4.687798 7.285974 3.372928 7.434841 4.276840 40 H 5.058137 8.515189 2.162733 9.989963 6.336340 41 H 5.779371 9.439990 2.145523 9.850650 5.539570 42 H 1.081145 6.945163 5.175754 8.213059 3.150613 43 H 7.614997 1.080595 9.826186 2.948846 8.471490 44 H 3.136743 8.480604 6.223376 8.508397 1.081491 45 H 8.948778 2.727887 11.342872 2.165832 9.369383 46 H 7.466780 4.044493 8.888308 2.147339 7.141270 47 H 10.706343 5.068262 13.198806 3.408811 10.746562 48 H 9.522133 5.902193 11.179472 3.409985 8.886847 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810526 6.141259 8.078493 7.520828 8.394509 33 H 5.708979 5.019947 6.821907 6.254608 7.062821 34 H 7.066297 6.557772 8.293658 7.863617 8.651897 35 H 6.255005 4.669758 7.192709 5.859568 7.028235 36 H 7.706571 6.350926 8.763835 7.593384 8.719443 37 H 6.541229 5.516436 7.632902 6.771291 7.738047 38 H 6.935106 5.328785 7.797736 6.404081 7.570800 39 H 8.812844 7.053876 9.703374 8.130900 9.404703 40 H 11.149477 10.261836 12.389678 11.593949 12.599084 41 H 11.223917 9.516653 12.161601 10.598270 11.881845 42 H 9.152564 8.580227 10.278428 9.770510 10.565495 43 H 2.917210 4.325201 4.254246 5.325424 5.300693 44 H 9.583758 8.221611 10.304579 9.045269 10.061246 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382594 3.251912 0.000000 34 H 10.015063 2.606381 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527047 1.776031 37 H 9.045691 2.473871 4.854808 4.877635 1.774132 38 H 8.740657 4.034336 2.600976 3.460924 3.492644 39 H 10.555180 4.319272 4.530194 4.581160 3.546193 40 H 13.957920 4.494147 6.149626 4.650796 6.438284 41 H 13.028273 5.806233 6.602098 6.116077 5.556462 42 H 11.840177 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143130 4.667247 5.397761 5.926850 44 H 11.044499 6.969115 4.766331 5.189953 7.122256 45 H 4.580836 6.844879 5.868228 7.052281 6.736087 46 H 4.596569 5.573800 4.582469 6.085480 3.783571 47 H 2.676179 8.956409 7.685765 9.113578 8.221474 48 H 2.676178 8.048916 6.775437 8.409906 6.060276 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171339 4.712108 2.412164 0.000000 40 H 4.931372 6.132860 6.056486 4.951066 0.000000 41 H 4.521576 6.288671 4.768564 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357787 4.701602 43 H 6.815406 5.592375 6.667628 8.347282 9.354829 44 H 7.266329 8.338927 3.662991 4.661168 7.154566 45 H 8.031606 6.781850 7.433615 9.307535 11.178265 46 H 5.501240 4.870101 4.465391 6.052600 9.516714 47 H 9.757926 8.562282 8.810748 10.753816 13.285711 48 H 7.826632 7.162406 6.520301 8.117478 11.943696 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807187 4.167815 9.291419 0.000000 45 H 11.654923 9.148963 2.249727 10.010116 0.000000 46 H 8.508151 8.074652 4.798812 7.531821 4.298448 47 H 13.207327 11.061424 4.700635 11.198982 2.451514 48 H 10.550419 10.211836 6.348173 9.065323 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113153620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000453 -0.000003134 -0.000002080 2 9 0.000000312 -0.000002324 -0.000000750 3 9 -0.000000163 0.000001407 -0.000000210 4 8 -0.000000202 0.000001497 0.000000621 5 7 0.000000174 -0.000001091 0.000002763 6 7 0.000000092 -0.000000243 -0.000001348 7 7 -0.000000241 0.000000403 0.000003824 8 7 -0.000000097 -0.000001022 0.000005163 9 7 -0.000000320 0.000002418 -0.000000013 10 6 -0.000000017 0.000000109 0.000000067 11 6 0.000000118 -0.000000410 -0.000001676 12 6 0.000000116 -0.000001344 0.000001308 13 6 -0.000000050 0.000000427 -0.000000048 14 6 -0.000000031 0.000001081 -0.000002867 15 6 0.000000217 -0.000001043 -0.000001672 16 6 0.000000162 -0.000000779 -0.000000379 17 6 -0.000000278 0.000001990 0.000000329 18 6 0.000000152 -0.000001217 -0.000001474 19 6 0.000000052 -0.000000499 -0.000000461 20 6 -0.000000249 0.000002349 0.000000286 21 6 0.000000032 -0.000001815 0.000003866 22 6 0.000000437 -0.000002788 -0.000001866 23 6 -0.000000148 0.000001107 -0.000000227 24 6 0.000000121 -0.000000450 -0.000001119 25 6 -0.000000212 0.000000159 0.000005205 26 6 0.000000225 -0.000001343 -0.000001305 27 6 -0.000000151 0.000001230 -0.000000733 28 6 0.000000090 -0.000000643 -0.000000946 29 6 -0.000000238 0.000001986 -0.000000485 30 6 -0.000000139 0.000001025 -0.000000528 31 6 -0.000000113 0.000001856 -0.000000317 32 1 0.000000240 -0.000001352 -0.000002126 33 1 0.000000125 -0.000001496 0.000001436 34 1 0.000000255 -0.000002524 0.000000908 35 1 -0.000000155 0.000002075 -0.000002442 36 1 -0.000000077 0.000001576 -0.000002909 37 1 0.000000068 0.000000723 -0.000004100 38 1 -0.000000251 0.000001533 0.000001816 39 1 -0.000000394 0.000002941 0.000000674 40 1 0.000000196 -0.000001467 -0.000000806 41 1 -0.000000453 0.000003565 0.000000550 42 1 0.000000195 -0.000003073 0.000003514 43 1 0.000000541 -0.000003804 -0.000002023 44 1 -0.000000380 0.000001181 0.000006095 45 1 0.000000365 -0.000002649 -0.000001621 46 1 -0.000000209 0.000001937 -0.000000655 47 1 0.000000206 -0.000001333 -0.000001106 48 1 -0.000000379 0.000003270 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 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 0.000000025 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 93 DE= -5.09D-11 DEPred=-1.74D-12 R= 2.92D+01 Trust test= 2.92D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00211 0.00320 0.00363 0.00474 Eigenvalues --- 0.00547 0.00986 0.01239 0.01398 0.01499 Eigenvalues --- 0.01800 0.01843 0.01929 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02281 0.02460 Eigenvalues --- 0.02507 0.02749 0.02970 0.03792 0.03838 Eigenvalues --- 0.04779 0.04910 0.05270 0.05593 0.05632 Eigenvalues --- 0.05677 0.05891 0.06129 0.06371 0.06741 Eigenvalues --- 0.07338 0.07997 0.08882 0.09359 0.12352 Eigenvalues --- 0.13987 0.14811 0.15420 0.15936 0.15999 Eigenvalues --- 0.16003 0.16006 0.16011 0.16022 0.16039 Eigenvalues --- 0.16053 0.16112 0.16316 0.16516 0.17440 Eigenvalues --- 0.18165 0.18528 0.19754 0.21332 0.22063 Eigenvalues --- 0.22499 0.22797 0.23187 0.23727 0.24038 Eigenvalues --- 0.24137 0.24418 0.24758 0.24964 0.25021 Eigenvalues --- 0.25338 0.25795 0.25886 0.26514 0.26679 Eigenvalues --- 0.28164 0.28698 0.29315 0.30962 0.31641 Eigenvalues --- 0.32379 0.32923 0.33894 0.34441 0.34473 Eigenvalues --- 0.34538 0.34543 0.34790 0.34944 0.35328 Eigenvalues --- 0.35401 0.35426 0.35472 0.35502 0.35549 Eigenvalues --- 0.35578 0.35632 0.35895 0.36107 0.36166 Eigenvalues --- 0.38747 0.41065 0.41986 0.42045 0.42477 Eigenvalues --- 0.42883 0.43620 0.44277 0.45646 0.45926 Eigenvalues --- 0.46637 0.46999 0.47309 0.47538 0.47698 Eigenvalues --- 0.47740 0.48664 0.49914 0.51998 0.52464 Eigenvalues --- 0.53313 0.54652 0.55414 0.57234 0.61615 Eigenvalues --- 0.63045 0.65212 1.25815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.59613920D-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: 0.88134 0.11866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11771 0.00000 0.00000 0.00000 0.00001 -3.11770 D90 0.02424 0.00000 0.00000 0.00000 0.00000 0.02424 D91 0.02301 0.00000 0.00000 0.00000 0.00000 0.02302 D92 -3.11823 0.00000 0.00000 0.00000 0.00000 -3.11822 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D120 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.783513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714635 2.562759 2 9 0 -3.569179 -1.142534 1.732013 3 9 0 -7.010371 -1.112144 -1.438061 4 8 0 -0.873535 0.290083 -1.258565 5 7 0 -2.130574 2.040721 0.730571 6 7 0 1.550239 -1.017776 0.229937 7 7 0 -1.823218 2.743075 -0.382362 8 7 0 -3.484611 3.761597 0.750867 9 7 0 8.660774 0.930062 -1.670626 10 6 0 -1.561273 -0.209885 -0.138836 11 6 0 -0.886738 -1.562337 0.256223 12 6 0 -1.438043 0.801601 1.025518 13 6 0 -3.038199 -0.457639 -0.476216 14 6 0 -0.805329 -2.513818 -0.940648 15 6 0 0.478393 -1.383415 0.866269 16 6 0 -3.968977 -0.907382 0.461934 17 6 0 -3.519358 -0.242637 -1.770087 18 6 0 2.652134 -0.968630 1.055296 19 6 0 -5.304180 -1.134747 0.170896 20 6 0 -4.851010 -0.456741 -2.113548 21 6 0 -3.122002 2.659719 1.390080 22 6 0 2.404192 -1.316145 2.361074 23 6 0 -5.722436 -0.899771 -1.130628 24 6 0 3.948822 -0.565554 0.491499 25 6 0 -2.665521 3.762680 -0.326709 26 6 0 5.113881 -0.523026 1.273435 27 6 0 4.033644 -0.211702 -0.863716 28 6 0 6.325799 -0.139656 0.723540 29 6 0 5.240617 0.173299 -1.425503 30 6 0 6.396692 0.211768 -0.633161 31 6 0 7.644532 0.607644 -1.205003 32 1 0 -1.527085 -2.012021 1.021012 33 1 0 -0.380035 1.026590 1.182331 34 1 0 -1.859209 0.401364 1.947547 35 1 0 -0.152169 -2.100670 -1.710651 36 1 0 -1.796851 -2.678068 -1.370182 37 1 0 -0.403972 -3.479832 -0.623429 38 1 0 -1.072151 1.245359 -1.315305 39 1 0 -2.815604 0.095451 -2.522211 40 1 0 -5.989092 -1.482436 0.934998 41 1 0 -5.210893 -0.286345 -3.121934 42 1 0 -3.535412 2.283082 2.315343 43 1 0 3.087304 -1.361130 3.197148 44 1 0 -2.679806 4.528966 -1.089745 45 1 0 5.081102 -0.792579 2.323773 46 1 0 3.135100 -0.242998 -1.469338 47 1 0 7.219519 -0.110987 1.337607 48 1 0 5.294206 0.444997 -2.474429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611081 4.273458 6.297556 0.000000 5 N 5.076005 3.633948 6.201285 2.932838 0.000000 6 N 2.562360 5.336688 8.722108 3.130626 4.811801 7 N 5.930764 4.755725 6.548571 2.772507 1.351440 8 N 7.156571 5.002029 6.401229 4.786119 2.189804 9 N 9.352697 12.862556 15.805362 9.564644 11.110918 10 C 3.861567 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672675 2.969939 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916146 4.081962 6.380804 2.822692 5.029222 15 C 1.749960 4.146128 7.839969 3.023776 4.306952 16 C 5.229513 1.352123 3.591934 3.738422 3.484709 17 C 6.259421 3.616214 3.612957 2.746966 3.660018 18 C 2.538005 6.260426 9.980052 4.400984 5.660030 19 C 6.536686 2.333962 2.345280 4.868687 4.524224 20 C 7.405268 4.111173 2.355563 4.136309 4.661234 21 C 5.959361 3.843698 6.111035 4.205484 1.342028 22 C 1.711999 6.008911 10.154262 5.140549 5.872920 23 C 7.497776 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641473 11.141179 5.200958 6.618827 25 C 7.072897 5.395930 6.623952 4.017274 2.090252 26 C 4.702431 8.717202 12.437715 6.551437 7.703871 27 C 4.977164 8.087471 11.095537 4.948546 6.753721 28 C 6.077529 9.996669 13.545172 7.479561 8.732946 29 C 6.294673 9.450600 12.318248 6.117546 7.903821 30 C 6.767082 10.331833 13.496294 7.297498 8.827180 31 C 8.191656 11.723332 14.757309 8.524153 10.067416 32 H 2.767176 2.330597 6.076450 3.305038 4.107709 33 H 3.271119 3.895881 7.443251 2.596913 2.072905 34 H 3.416375 2.313888 6.347245 3.356052 2.059650 35 H 4.384932 4.944282 6.934438 2.537805 5.198536 36 H 4.784370 3.888782 5.444035 3.110449 5.176051 37 H 3.821358 4.585805 7.064990 3.851772 5.940621 38 H 5.208317 4.606879 6.390255 0.977354 2.436898 39 H 6.469729 4.494320 4.497749 2.325148 3.851484 40 H 6.938212 2.570359 2.609892 5.841444 5.229014 41 H 8.360957 5.195102 2.599133 4.755743 5.453934 42 H 5.866887 3.475091 6.139295 4.881644 2.131622 43 H 2.446120 6.819323 11.113514 6.186124 6.699466 44 H 8.006063 6.396813 7.120200 4.610774 3.131544 45 H 4.433165 8.677558 12.667171 7.032994 7.910383 46 H 4.909702 7.483660 10.182680 4.049414 6.146730 47 H 6.775563 10.845075 14.532599 8.508730 9.613667 48 H 7.118543 9.938511 12.445938 6.288351 8.242920 6 7 8 9 10 6 N 0.000000 7 N 5.089118 0.000000 8 N 6.961572 2.254290 0.000000 9 N 7.613535 10.717309 12.703999 0.000000 10 C 3.235767 2.974540 4.501496 10.398850 0.000000 11 C 2.497217 4.452119 5.944568 10.053844 1.562113 12 C 3.587884 2.428952 3.609079 10.453314 1.547258 13 C 4.676128 3.424844 4.416669 11.841380 1.535096 14 C 3.026072 5.383559 7.029979 10.099518 2.553912 15 C 1.299024 4.887168 6.495373 8.873520 2.558837 16 C 5.525193 4.317749 4.702920 12.939653 2.577686 17 C 5.504703 3.703667 4.731839 12.236859 2.548755 18 C 1.377609 5.989357 7.754184 6.865816 4.444598 19 C 6.855672 5.240295 5.255604 14.236382 3.867901 20 C 6.839786 4.733218 5.278853 13.589985 3.844840 21 C 6.058031 2.198941 1.324467 12.296074 3.606673 22 C 2.315168 6.471066 7.940669 7.774629 4.816458 23 C 7.399788 5.388333 5.502384 14.509190 4.332998 24 C 2.454815 6.710223 8.605081 5.395752 5.557424 25 C 6.398066 1.323694 1.353544 11.752225 4.127460 26 C 3.746092 7.844260 9.621077 4.833157 6.830098 27 C 2.830748 6.577632 8.655527 4.833741 5.641680 28 C 4.880647 8.714335 10.557683 3.511186 7.934389 29 C 4.216400 7.588785 9.682049 3.511445 6.933113 30 C 5.073936 8.604495 10.590419 2.591977 7.984445 31 C 6.468497 9.740385 11.731610 1.163402 9.303328 32 H 3.329301 4.966698 6.102421 10.940440 2.143388 33 H 2.968577 2.734476 4.159905 9.480765 2.160943 34 H 4.072895 3.303541 3.919839 11.137357 2.194398 35 H 2.799417 5.293262 7.178469 9.319597 2.833945 36 H 4.064476 5.510469 6.986892 11.066652 2.768328 37 H 3.257130 6.387249 7.988574 10.134762 3.502390 38 H 3.792952 1.917717 4.052219 9.744510 1.934181 39 H 5.279600 3.545941 4.959963 11.538154 2.710545 40 H 7.586471 6.078231 5.814310 15.074083 4.730549 41 H 7.581751 5.306504 5.862121 14.000324 4.714281 42 H 6.411585 3.228129 2.153178 12.902153 4.016852 43 H 3.359285 7.332845 8.684278 7.746506 5.836387 44 H 7.099379 2.103221 2.150446 11.912106 4.961053 45 H 4.111186 8.215452 9.827817 5.633539 7.108102 46 H 2.449408 5.889233 8.049016 5.652403 4.881316 47 H 5.847216 9.637170 11.398227 3.494347 8.904604 48 H 4.844645 7.766314 9.923205 3.495020 7.271964 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526977 2.530097 0.000000 14 C 1.531158 3.906167 3.070713 0.000000 15 C 1.505905 2.910735 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815304 4.491012 17 C 3.574665 3.638367 1.397083 3.634857 4.922779 18 C 3.676224 4.456922 5.914942 4.280824 2.221020 19 C 4.438909 4.407589 2.451918 4.834980 5.829540 20 C 4.749064 4.804738 2.442773 4.687729 6.175805 21 C 4.909970 2.534015 3.634282 6.129010 5.439132 22 C 3.914234 4.585991 6.197327 4.757816 2.438784 23 C 5.074084 5.089170 2.798011 5.178724 6.532365 24 C 4.942830 5.583242 7.054543 5.333735 3.585139 25 C 5.644438 3.478967 4.239379 6.575079 6.147331 26 C 6.174327 6.689081 8.337983 6.625893 4.732209 27 C 5.223853 5.876678 7.086721 5.359227 4.123781 28 C 7.366349 7.826519 9.445898 7.697997 5.979922 29 C 6.586738 7.141902 8.356915 6.633939 5.509479 30 C 7.548961 8.030080 9.459910 7.706651 6.310243 31 C 8.923372 9.354465 10.760423 9.011857 7.720624 32 H 1.094149 2.815034 2.634628 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149989 2.577775 34 H 2.768104 1.089820 2.828875 4.236818 3.133525 35 H 2.167484 4.190855 3.542958 1.090969 2.748195 36 H 2.172177 4.239837 2.696372 1.092975 3.443047 37 H 2.164171 4.703084 4.011792 1.093114 2.718958 38 H 3.222924 2.410447 2.733061 3.787213 3.751521 39 H 3.766760 3.870750 2.131092 3.653880 4.951692 40 H 5.147926 5.092845 3.427755 5.608316 6.468608 41 H 5.633686 5.711338 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943549 6.408205 5.626157 43 H 4.947982 5.465541 7.199422 5.796778 3.498558 44 H 6.490816 4.462014 5.036972 7.289493 6.982583 45 H 6.362578 6.835651 8.595067 6.947602 4.863983 46 H 4.570929 5.313109 6.256355 4.578549 3.716679 47 H 8.305854 8.711119 10.422615 8.681142 6.876337 48 H 7.049107 7.596049 8.616065 6.950640 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647928 6.826212 0.000000 19 C 1.385340 2.783678 8.007041 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781935 4.309086 6.827712 4.543818 4.997720 22 C 6.662664 7.301188 1.373789 8.015534 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925229 7.809786 1.470284 9.276034 9.177971 25 C 4.912274 4.342228 7.250703 5.585241 5.076678 26 C 9.127134 9.158300 2.511243 10.494084 10.524975 27 C 8.141454 7.607254 2.482764 9.440201 8.975478 28 C 10.326677 10.156569 3.780618 11.685549 11.535627 29 C 9.462923 8.776612 3.762793 10.744870 10.134659 30 C 10.483264 9.991353 4.273867 11.805508 11.364385 31 C 11.829944 11.210475 5.702423 13.137663 12.573661 32 H 2.737815 3.858770 4.307634 3.969730 4.826266 33 H 4.140015 4.492556 3.631955 5.471890 5.749148 34 H 2.893265 4.122091 4.798459 4.169407 5.116612 35 H 4.551053 3.846269 4.098304 5.569241 4.994391 36 H 3.348150 3.009697 5.347765 4.130148 3.848996 37 H 4.528220 4.636797 4.296980 5.490212 5.579936 38 H 4.022994 2.899963 4.938806 5.077773 4.220677 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715126 4.803150 7.102611 4.405536 5.371453 43 H 7.581449 8.341009 2.220576 8.923365 9.593656 44 H 5.798582 4.892434 7.953260 6.368218 5.533495 45 H 9.240322 9.540966 2.745890 10.611599 10.883449 46 H 7.391828 6.661251 2.670875 8.643323 8.014901 47 H 11.250933 11.180276 4.655776 12.619522 12.558969 48 H 9.811102 8.868362 4.630102 11.037170 10.191603 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078011 8.854797 0.000000 24 C 7.823451 2.538617 9.812044 0.000000 25 C 2.090996 7.662938 5.632891 7.946861 0.000000 26 C 8.830246 3.025626 11.106179 1.403779 9.024789 27 C 8.032928 3.778119 9.783955 1.403216 7.807874 28 C 9.876322 4.409609 12.213750 2.425955 9.857742 29 C 9.167508 4.960032 11.019391 2.426837 8.752030 30 C 10.034516 5.219197 12.180158 2.803776 9.737895 31 C 11.263381 6.624126 13.451902 4.232351 10.817710 32 H 4.950265 4.211288 4.844340 5.688427 6.038175 33 H 3.198226 3.824887 6.132038 4.663815 3.871283 34 H 2.646806 4.614913 5.108095 6.065329 4.137732 35 H 6.410597 4.871284 5.727693 4.901446 6.527718 36 H 6.153620 5.781511 4.316242 6.398541 6.582298 37 H 7.009708 4.634068 5.932961 5.355641 7.593196 38 H 3.677148 5.671157 5.124533 5.635078 3.138957 39 H 4.687790 7.285969 3.372928 7.434839 4.276835 40 H 5.058137 8.515196 2.162733 9.989970 6.336345 41 H 5.779363 9.439988 2.145523 9.850646 5.539567 42 H 1.081145 6.945172 5.175745 8.213092 3.150613 43 H 7.614998 1.080595 9.826190 2.948846 8.471481 44 H 3.136743 8.480595 6.223379 8.508417 1.081491 45 H 8.948802 2.727885 11.342875 2.165832 9.369397 46 H 7.466818 4.044493 8.888308 2.147339 7.141306 47 H 10.706383 5.068261 13.198809 3.408811 10.746593 48 H 9.522184 5.902193 11.179472 3.409985 8.886899 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520828 8.394508 33 H 5.709004 5.019985 6.821938 6.254649 7.062859 34 H 7.066322 6.557802 8.293688 7.863651 8.651930 35 H 6.254999 4.669746 7.192700 5.859555 7.028224 36 H 7.706564 6.350917 8.763827 7.593373 8.719432 37 H 6.541215 5.516416 7.632884 6.771268 7.738025 38 H 6.935110 5.328799 7.797745 6.404100 7.570815 39 H 8.812841 7.053875 9.703372 8.130900 9.404703 40 H 11.149485 10.261841 12.389686 11.593955 12.599091 41 H 11.223914 9.516648 12.161598 10.598265 11.881841 42 H 9.152600 8.580267 10.278472 9.770558 10.565544 43 H 2.917209 4.325201 4.254244 5.325423 5.300692 44 H 9.583778 8.221644 10.304608 9.045312 10.061286 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382635 3.251908 0.000000 34 H 10.015099 2.606377 1.778881 0.000000 35 H 8.269171 3.059450 4.266266 4.749376 0.000000 36 H 9.998145 2.496839 4.716692 4.527043 1.776031 37 H 9.045668 2.473872 4.854811 4.877635 1.774132 38 H 8.740676 4.034336 2.600975 3.460924 3.492646 39 H 10.555180 4.319277 4.530193 4.581158 3.546190 40 H 13.957928 4.494149 6.149627 4.650795 6.438272 41 H 13.028269 5.806238 6.602097 6.116075 5.556454 42 H 11.840232 4.914934 3.580348 2.546722 6.846331 43 H 6.635009 5.143132 4.667241 5.397765 5.926853 44 H 11.044547 6.969115 4.766331 5.189953 7.122257 45 H 4.580837 6.844878 5.868244 7.052301 6.736082 46 H 4.596569 5.573800 4.582508 6.085509 3.783558 47 H 2.676179 8.956408 7.685793 9.113607 8.221466 48 H 2.676178 8.048916 6.775482 8.409941 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990173 4.822094 0.000000 39 H 3.171346 4.712112 2.412165 0.000000 40 H 4.931357 6.132851 6.056488 4.951066 0.000000 41 H 4.521576 6.288671 4.768565 2.498569 4.300572 42 H 6.420179 7.187035 4.508451 5.357778 4.701598 43 H 6.815409 5.592380 6.667614 8.347276 9.354838 44 H 7.266332 8.338928 3.662991 4.661164 7.154573 45 H 8.031601 6.781841 7.433613 9.307530 11.178273 46 H 5.501230 4.870081 4.465410 6.052600 9.516718 47 H 9.757918 8.562266 8.810755 10.753813 13.285721 48 H 7.826620 7.162382 6.520325 8.117480 11.943702 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485515 7.610402 0.000000 44 H 5.807186 4.167815 9.291407 0.000000 45 H 11.654920 9.148993 2.249726 10.010127 0.000000 46 H 8.508146 8.074690 4.798812 7.531856 4.298448 47 H 13.207324 11.061468 4.700634 11.199010 2.451514 48 H 10.550414 10.211887 6.348173 9.065375 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3107499762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000462 -0.000003156 -0.000002165 2 9 0.000000300 -0.000002310 -0.000000773 3 9 -0.000000166 0.000001417 -0.000000211 4 8 -0.000000199 0.000001455 0.000000564 5 7 -0.000000107 -0.000000971 0.000003127 6 7 0.000000059 -0.000000216 -0.000001377 7 7 -0.000000148 0.000000318 0.000003691 8 7 -0.000000006 -0.000001183 0.000005352 9 7 -0.000000250 0.000002455 -0.000000041 10 6 -0.000000009 0.000000010 0.000000143 11 6 0.000000089 -0.000000323 -0.000001677 12 6 0.000000113 -0.000001373 0.000001338 13 6 -0.000000050 0.000000423 0.000000004 14 6 -0.000000006 0.000001104 -0.000002849 15 6 0.000000162 -0.000001107 -0.000001607 16 6 0.000000038 -0.000000794 -0.000000412 17 6 -0.000000213 0.000001971 0.000000365 18 6 0.000000232 -0.000001203 -0.000001460 19 6 0.000000117 -0.000000465 -0.000000506 20 6 -0.000000355 0.000002332 0.000000261 21 6 0.000000111 -0.000001932 0.000003808 22 6 0.000000392 -0.000002831 -0.000001842 23 6 -0.000000099 0.000001101 -0.000000088 24 6 0.000000095 -0.000000438 -0.000001193 25 6 -0.000000289 0.000000338 0.000005064 26 6 0.000000224 -0.000001361 -0.000001281 27 6 -0.000000060 0.000001256 -0.000000802 28 6 0.000000143 -0.000000587 -0.000001096 29 6 -0.000000149 0.000001977 -0.000000375 30 6 -0.000000048 0.000001097 -0.000000624 31 6 -0.000000430 0.000001741 -0.000000166 32 1 0.000000254 -0.000001349 -0.000002140 33 1 0.000000122 -0.000001489 0.000001430 34 1 0.000000285 -0.000002481 0.000000855 35 1 -0.000000158 0.000002066 -0.000002446 36 1 -0.000000080 0.000001574 -0.000002909 37 1 0.000000070 0.000000723 -0.000004103 38 1 -0.000000258 0.000001554 0.000001792 39 1 -0.000000363 0.000002938 0.000000619 40 1 0.000000212 -0.000001442 -0.000000831 41 1 -0.000000447 0.000003569 0.000000517 42 1 0.000000279 -0.000003000 0.000003387 43 1 0.000000528 -0.000003819 -0.000001999 44 1 -0.000000375 0.000001189 0.000006066 45 1 0.000000411 -0.000002642 -0.000001594 46 1 -0.000000214 0.000001926 -0.000000635 47 1 0.000000185 -0.000001335 -0.000001080 48 1 -0.000000406 0.000003270 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000035 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 94 DE= 3.64D-11 DEPred=-2.78D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00236 0.00300 0.00350 0.00466 Eigenvalues --- 0.00538 0.00993 0.01245 0.01403 0.01497 Eigenvalues --- 0.01801 0.01831 0.01931 0.02063 0.02065 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02506 0.02766 0.02975 0.03783 0.03855 Eigenvalues --- 0.04789 0.04900 0.05260 0.05592 0.05631 Eigenvalues --- 0.05676 0.05896 0.06129 0.06372 0.06744 Eigenvalues --- 0.07351 0.07990 0.08879 0.09349 0.12334 Eigenvalues --- 0.13920 0.14783 0.15357 0.15933 0.15999 Eigenvalues --- 0.16003 0.16006 0.16011 0.16023 0.16039 Eigenvalues --- 0.16057 0.16114 0.16287 0.16514 0.17451 Eigenvalues --- 0.18091 0.18516 0.19797 0.21340 0.22056 Eigenvalues --- 0.22502 0.22785 0.23200 0.23710 0.24070 Eigenvalues --- 0.24148 0.24412 0.24755 0.24963 0.25022 Eigenvalues --- 0.25347 0.25791 0.25883 0.26512 0.26728 Eigenvalues --- 0.28164 0.28694 0.29316 0.30820 0.31706 Eigenvalues --- 0.32446 0.32935 0.33985 0.34440 0.34483 Eigenvalues --- 0.34539 0.34540 0.34791 0.34967 0.35322 Eigenvalues --- 0.35401 0.35427 0.35478 0.35506 0.35555 Eigenvalues --- 0.35585 0.35632 0.35902 0.36100 0.36189 Eigenvalues --- 0.38755 0.41111 0.41956 0.42069 0.42493 Eigenvalues --- 0.42901 0.43652 0.44264 0.45648 0.45922 Eigenvalues --- 0.46638 0.47027 0.47289 0.47528 0.47696 Eigenvalues --- 0.47741 0.48676 0.49898 0.51872 0.52419 Eigenvalues --- 0.53295 0.54652 0.55414 0.57214 0.61584 Eigenvalues --- 0.63037 0.65266 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.52774147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.41044072D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 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0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-2.711471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751473 -1.714721 2.562757 2 9 0 -3.569168 -1.142466 1.732050 3 9 0 -7.010398 -1.112116 -1.437984 4 8 0 -0.873536 0.290007 -1.258609 5 7 0 -2.130513 2.040725 0.730496 6 7 0 1.550224 -1.017795 0.229952 7 7 0 -1.823165 2.743037 -0.382466 8 7 0 -3.484509 3.761632 0.750767 9 7 0 8.660710 0.930247 -1.670570 10 6 0 -1.561266 -0.209917 -0.138856 11 6 0 -0.886750 -1.562370 0.256232 12 6 0 -1.438001 0.801599 1.025468 13 6 0 -3.038201 -0.457655 -0.476210 14 6 0 -0.805352 -2.513877 -0.940620 15 6 0 0.478382 -1.383456 0.866278 16 6 0 -3.968977 -0.907349 0.461968 17 6 0 -3.519371 -0.242688 -1.770082 18 6 0 2.652123 -0.968670 1.055308 19 6 0 -5.304188 -1.134697 0.170953 20 6 0 -4.851032 -0.456778 -2.113520 21 6 0 -3.121911 2.659767 1.390008 22 6 0 2.404187 -1.316222 2.361077 23 6 0 -5.722454 -0.899757 -1.130574 24 6 0 3.948803 -0.565559 0.491518 25 6 0 -2.665443 3.762663 -0.326827 26 6 0 5.113897 -0.523197 1.273410 27 6 0 4.033580 -0.211501 -0.863647 28 6 0 6.325804 -0.139778 0.723524 29 6 0 5.240542 0.173549 -1.425423 30 6 0 6.396650 0.211858 -0.633124 31 6 0 7.644479 0.607785 -1.204956 32 1 0 -1.527104 -2.012030 1.021030 33 1 0 -0.379987 1.026573 1.182260 34 1 0 -1.859162 0.401397 1.947513 35 1 0 -0.152182 -2.100754 -1.710627 36 1 0 -1.796875 -2.678118 -1.370155 37 1 0 -0.404012 -3.479891 -0.623380 38 1 0 -1.072137 1.245284 -1.315375 39 1 0 -2.815619 0.095361 -2.522226 40 1 0 -5.989097 -1.482347 0.935075 41 1 0 -5.210924 -0.286410 -3.121907 42 1 0 -3.535309 2.283169 2.315292 43 1 0 3.087301 -1.361216 3.197149 44 1 0 -2.679728 4.528925 -1.089887 45 1 0 5.081156 -0.792928 2.323704 46 1 0 3.135008 -0.242673 -1.469234 47 1 0 7.219552 -0.111239 1.337557 48 1 0 5.294095 0.445411 -2.474309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753039 4.678899 0.000000 4 O 4.611120 4.273459 6.297555 0.000000 5 N 5.076061 3.633943 6.201289 2.932839 0.000000 6 N 2.562360 5.336668 8.722107 3.130619 4.811748 7 N 5.930827 4.755717 6.548565 2.772504 1.351440 8 N 7.156626 5.002026 6.401245 4.786122 2.189804 9 N 9.352697 12.862499 15.805346 9.564594 11.110750 10 C 3.861594 2.898553 5.674040 1.405967 2.478952 11 C 2.833204 3.090263 6.369628 2.392952 3.841115 12 C 3.672727 2.969937 6.386118 2.407770 1.449832 13 C 5.017685 2.372194 4.139042 2.420108 2.919236 14 C 3.916121 4.081986 6.380823 2.822681 5.029222 15 C 1.749959 4.146119 7.839966 3.023790 4.306946 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259432 3.616214 3.612957 2.746965 3.660026 18 C 2.538004 6.260403 9.980049 4.400994 5.659997 19 C 6.536680 2.333962 2.345280 4.868686 4.524224 20 C 7.405272 4.111174 2.355563 4.136307 4.661241 21 C 5.959412 3.843697 6.111052 4.205488 1.342028 22 C 1.711999 6.008897 10.154257 5.140580 5.872937 23 C 7.497773 3.590287 1.341042 4.994391 5.001205 24 C 3.979136 7.641441 11.141174 5.200950 6.618754 25 C 7.072959 5.395923 6.623954 4.017274 2.090252 26 C 4.702434 8.717194 12.437725 6.551471 7.703890 27 C 4.977162 8.087405 11.095513 4.948463 6.753506 28 C 6.077532 9.996649 13.545178 7.479576 8.732923 29 C 6.294671 9.450530 12.318222 6.117461 7.903593 30 C 6.767082 10.331785 13.496283 7.297462 8.827045 31 C 8.191656 11.723279 14.757295 8.524109 10.067261 32 H 2.767170 2.330604 6.076438 3.305038 4.107716 33 H 3.271188 3.895879 7.443253 2.596913 2.072905 34 H 3.416415 2.313884 6.347247 3.356052 2.059650 35 H 4.384909 4.944303 6.934469 2.537796 5.198531 36 H 4.784350 3.888820 5.444059 3.110428 5.176053 37 H 3.821314 4.585828 7.065003 3.851766 5.940621 38 H 5.208368 4.606877 6.390251 0.977354 2.436898 39 H 6.469745 4.494320 4.497749 2.325146 3.851494 40 H 6.938201 2.570359 2.609891 5.841443 5.229011 41 H 8.360961 5.195103 2.599133 4.755741 5.453943 42 H 5.866930 3.475097 6.139323 4.881650 2.131622 43 H 2.446121 6.819307 11.113506 6.186157 6.699489 44 H 8.006127 6.396804 7.120197 4.610772 3.131545 45 H 4.433171 8.677577 12.667195 7.033069 7.910503 46 H 4.909696 7.483570 10.182640 4.049263 6.146416 47 H 6.775567 10.845070 14.532613 8.508768 9.613698 48 H 7.118540 9.938422 12.445898 6.288222 8.242609 6 7 8 9 10 6 N 0.000000 7 N 5.089073 0.000000 8 N 6.961517 2.254289 0.000000 9 N 7.613531 10.717138 12.703777 0.000000 10 C 3.235747 2.974538 4.501500 10.398794 0.000000 11 C 2.497218 4.452116 5.944571 10.053840 1.562112 12 C 3.587831 2.428952 3.609079 10.453187 1.547258 13 C 4.676117 3.424840 4.416679 11.841338 1.535096 14 C 3.026093 5.383551 7.029985 10.099561 2.553911 15 C 1.299024 4.887169 6.495366 8.873517 2.558838 16 C 5.525180 4.317741 4.702925 12.939608 2.577687 17 C 5.504701 3.703667 4.731858 12.236832 2.548755 18 C 1.377609 5.989337 7.754144 6.865815 4.444590 19 C 6.855663 5.240287 5.255612 14.236347 3.867902 20 C 6.839787 4.733217 5.278874 13.589967 3.844841 21 C 6.057974 2.198941 1.324467 12.295875 3.606678 22 C 2.315168 6.471098 7.940683 7.774630 4.816471 23 C 7.399785 5.388327 5.502399 14.509167 4.332998 24 C 2.454814 6.710161 8.604994 5.395751 5.557401 25 C 6.398018 1.323694 1.353543 11.752020 4.127461 26 C 3.746090 7.844299 9.621097 4.833156 6.830112 27 C 2.830746 6.577407 8.655275 4.833741 5.641597 28 C 4.880644 8.714329 10.557651 3.511186 7.934387 29 C 4.216398 7.588542 9.681769 3.511444 6.933029 30 C 5.073933 8.604363 10.590249 2.591976 7.984399 31 C 6.468494 9.740229 11.731410 1.163402 9.303276 32 H 3.329303 4.966700 6.102430 10.940441 2.143388 33 H 2.968509 2.734480 4.159903 9.480618 2.160942 34 H 4.072841 3.303541 3.919839 11.137231 2.194398 35 H 2.799435 5.293251 7.178471 9.319637 2.833946 36 H 4.064491 5.510457 6.986902 11.066690 2.768325 37 H 3.257167 6.387242 7.988580 10.134847 3.502389 38 H 3.792934 1.917713 4.052220 9.744420 1.934181 39 H 5.279601 3.545944 4.959984 11.538131 2.710544 40 H 7.586460 6.078221 5.814314 15.074046 4.730549 41 H 7.581755 5.306505 5.862147 14.000316 4.714282 42 H 6.411526 3.228129 2.153177 12.901953 4.016861 43 H 3.359285 7.332885 8.684299 7.746508 5.836402 44 H 7.099336 2.103221 2.150446 11.911893 4.961052 45 H 4.111184 8.215598 9.827958 5.633539 7.108155 46 H 2.449406 5.888888 8.048657 5.652403 4.881185 47 H 5.847213 9.637224 11.398262 3.494347 8.904622 48 H 4.844643 7.765969 9.922818 3.495019 7.271847 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906165 3.070723 0.000000 15 C 1.505906 2.910727 3.876305 2.488112 0.000000 16 C 3.157768 3.105459 1.395974 3.815325 4.491007 17 C 3.574661 3.638370 1.397083 3.634860 4.922781 18 C 3.676224 4.456888 5.914936 4.280832 2.221020 19 C 4.438911 4.407589 2.451918 4.835003 5.829534 20 C 4.749062 4.804741 2.442773 4.687737 6.175806 21 C 4.909973 2.534015 3.634295 6.129018 5.439123 22 C 3.914234 4.586003 6.197332 4.757806 2.438785 23 C 5.074084 5.089172 2.798010 5.178742 6.532362 24 C 4.942829 5.583178 7.054528 5.333755 3.585139 25 C 5.644438 3.478968 4.239381 6.575076 6.147331 26 C 6.174326 6.689090 8.337996 6.625877 4.732209 27 C 5.223851 5.876506 7.086662 5.359302 4.123778 28 C 7.366347 7.826495 9.445899 7.697993 5.979921 29 C 6.586735 7.141725 8.356854 6.634012 5.509476 30 C 7.548958 8.029974 9.459878 7.706687 6.310241 31 C 8.923369 9.354346 10.760385 9.011897 7.720621 32 H 1.094149 2.815043 2.634620 2.149615 2.107374 33 H 2.795883 1.092973 3.466923 4.149980 2.577766 34 H 2.768103 1.089820 2.828876 4.236821 3.133509 35 H 2.167483 4.190847 3.542974 1.090969 2.748194 36 H 2.172178 4.239838 2.696383 1.092975 3.443047 37 H 2.164172 4.703083 4.011798 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787203 3.751532 39 H 3.766754 3.870754 2.131091 3.653871 4.951697 40 H 5.147930 5.092844 3.427755 5.608343 6.468601 41 H 5.633683 5.711343 3.427793 5.397100 7.034013 42 H 5.103212 2.873569 3.943567 6.408220 5.626144 43 H 4.947983 5.465558 7.199428 5.796767 3.498559 44 H 6.490815 4.462014 5.036972 7.289487 6.982584 45 H 6.362577 6.835739 8.595108 6.947550 4.863984 46 H 4.570927 5.312857 6.256263 4.578671 3.716674 47 H 8.305852 8.711136 10.422632 8.681119 6.876337 48 H 7.049105 7.595816 8.615978 6.950743 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647915 6.826216 0.000000 19 C 1.385340 2.783678 8.007030 0.000000 20 C 2.759379 1.391799 8.160934 2.425642 0.000000 21 C 3.781943 4.309105 6.827668 4.543829 4.997741 22 C 6.662658 7.301198 1.373790 8.015525 8.567314 23 C 2.368740 2.386270 8.655425 1.387125 1.386286 24 C 7.925208 7.809782 1.470284 9.276018 9.177970 25 C 4.912271 4.342236 7.250677 5.585239 5.076687 26 C 9.127136 9.158321 2.511244 10.494086 10.524995 27 C 8.141398 7.607212 2.482763 9.440158 8.975448 28 C 10.326669 10.156581 3.780618 11.685543 11.535639 29 C 9.462865 8.776566 3.762792 10.744824 10.134626 30 C 10.483228 9.991335 4.273867 11.805480 11.364374 31 C 11.829903 11.210452 5.702422 13.137631 12.573646 32 H 2.737812 3.858756 4.307634 3.969724 4.826252 33 H 4.140014 4.492558 3.631914 5.471890 5.749151 34 H 2.893264 4.122094 4.798417 4.169407 5.116614 35 H 4.551078 3.846285 4.098309 5.569271 4.994414 36 H 3.348182 3.009693 5.347772 4.130182 3.849002 37 H 4.528236 4.636795 4.296998 5.490229 5.579939 38 H 4.022991 2.899962 4.938810 5.077769 4.220675 39 H 3.352771 1.084097 6.620205 3.867716 2.148209 40 H 2.152984 3.867062 8.657310 1.083441 3.411878 41 H 3.843456 2.165801 8.929844 3.401649 1.084155 42 H 3.715143 4.803175 7.102558 4.405557 5.371482 43 H 7.581442 8.341019 2.220576 8.923355 9.593662 44 H 5.798576 4.892439 7.953241 6.368211 5.533499 45 H 9.240349 9.541012 2.745890 10.611621 10.883488 46 H 7.391747 6.661177 2.670873 8.643260 8.014847 47 H 11.250938 11.180303 4.655777 12.619528 12.558994 48 H 9.811023 8.868292 4.630101 11.037107 10.191551 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078028 8.854794 0.000000 24 C 7.823363 2.538618 9.812038 0.000000 25 C 2.090996 7.662966 5.632893 7.946788 0.000000 26 C 8.830254 3.025630 11.106190 1.403779 9.024826 27 C 8.032695 3.778117 9.783923 1.403216 7.807628 28 C 9.876284 4.409612 12.213754 2.425954 9.857729 29 C 9.167254 4.960031 11.019356 2.426836 8.751756 30 C 10.034358 5.219199 12.180142 2.803775 9.737739 31 C 11.263198 6.624127 13.451882 4.232350 10.817525 32 H 4.950277 4.211286 4.844328 5.688428 6.038179 33 H 3.198223 3.824908 6.132039 4.663735 3.871284 34 H 2.646807 4.614910 5.108097 6.065260 4.137732 35 H 6.410600 4.871272 5.727722 4.901463 6.527713 36 H 6.153636 5.781503 4.316265 6.398558 6.582294 37 H 7.009715 4.634051 5.932973 5.355681 7.593194 38 H 3.677150 5.671194 5.124530 5.635055 3.138956 39 H 4.687810 7.285986 3.372928 7.434841 4.276848 40 H 5.058144 8.515181 2.162733 9.989950 6.336339 41 H 5.779387 9.439997 2.145522 9.850652 5.539579 42 H 1.081145 6.945166 5.175772 8.212998 3.150613 43 H 7.615010 1.080595 9.826185 2.948847 8.471517 44 H 3.136743 8.480630 6.223377 8.508350 1.081491 45 H 8.948922 2.727892 11.342903 2.165832 9.369552 46 H 7.466489 4.044489 8.888256 2.147339 7.140941 47 H 10.706404 5.068265 13.198824 3.408811 10.746647 48 H 9.521842 5.902192 11.179421 3.409985 8.886511 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810522 6.141263 8.078490 7.520832 8.394509 33 H 5.709015 5.019774 6.821909 6.254438 7.062733 34 H 7.066317 6.557642 8.293654 7.863485 8.651824 35 H 6.254978 4.669824 7.192692 5.859630 7.028257 36 H 7.706549 6.350980 8.763822 7.593437 8.719463 37 H 6.541191 5.516550 7.632885 6.771402 7.738096 38 H 6.935153 5.328661 7.797759 6.403955 7.570748 39 H 8.812871 7.053834 9.703391 8.130856 9.404690 40 H 11.149481 10.261798 12.389675 11.593909 12.599061 41 H 11.223939 9.516628 12.161617 10.598243 11.881839 42 H 9.152594 8.580042 10.278422 9.770313 10.565383 43 H 2.917215 4.325200 4.254249 5.325423 5.300694 44 H 9.583824 8.221394 10.304604 9.045029 10.061130 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382495 3.251919 0.000000 34 H 10.014981 2.606388 1.778881 0.000000 35 H 8.269208 3.059450 4.266247 4.749372 0.000000 36 H 9.998181 2.496840 4.716685 4.527053 1.776031 37 H 9.045747 2.473870 4.854804 4.877637 1.774132 38 H 8.740594 4.034337 2.600977 3.460924 3.492637 39 H 10.555161 4.319262 4.530195 4.581161 3.546197 40 H 13.957893 4.494145 6.149626 4.650794 6.438304 41 H 13.028264 5.806222 6.602100 6.116078 5.556476 42 H 11.840047 4.914951 3.580343 2.546724 6.846339 43 H 6.635011 5.143130 4.667269 5.397767 5.926840 44 H 11.044357 6.969117 4.766333 5.189954 7.122250 45 H 4.580837 6.844872 5.868352 7.052371 6.736027 46 H 4.596570 5.573807 4.582204 6.085287 3.783695 47 H 2.676179 8.956404 7.685813 9.113610 8.221438 48 H 2.676178 8.048923 6.775208 8.409728 6.060371 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990154 4.822088 0.000000 39 H 3.171324 4.712101 2.412165 0.000000 40 H 4.931397 6.132874 6.056484 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498570 4.300572 42 H 6.420206 7.187050 4.508455 5.357802 4.701615 43 H 6.815399 5.592360 6.667656 8.347295 9.354820 44 H 7.266322 8.338923 3.662989 4.661174 7.154564 45 H 8.031553 6.781751 7.433721 9.307585 11.178287 46 H 5.501334 4.870289 4.465172 6.052522 9.516659 47 H 9.757895 8.562232 8.810806 10.753849 13.285719 48 H 7.826713 7.162566 6.520110 8.117406 11.943641 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485524 7.610399 0.000000 44 H 5.807194 4.167815 9.291451 0.000000 45 H 11.654962 9.149094 2.249737 10.010296 0.000000 46 H 8.508103 8.074382 4.798807 7.531481 4.298448 47 H 13.207355 11.061473 4.700641 11.199078 2.451514 48 H 10.550372 10.211562 6.348171 9.064963 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741234 0.0623015 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3127131373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000001 0.000005 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2432 764. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000000628 -0.000003170 -0.000001929 2 9 0.000000355 -0.000002317 -0.000000834 3 9 -0.000000155 0.000001421 -0.000000221 4 8 -0.000000176 0.000001576 0.000000633 5 7 0.000000123 -0.000001042 0.000002726 6 7 0.000000079 -0.000000197 -0.000001482 7 7 -0.000000263 0.000000389 0.000003966 8 7 -0.000000245 -0.000000849 0.000005272 9 7 -0.000000147 0.000002460 -0.000000071 10 6 -0.000000087 0.000000190 -0.000000023 11 6 0.000000174 -0.000000459 -0.000001634 12 6 0.000000069 -0.000001379 0.000001377 13 6 0.000000038 0.000000367 0.000000319 14 6 -0.000000020 0.000001184 -0.000002784 15 6 0.000000122 -0.000001048 -0.000001792 16 6 0.000000197 -0.000000748 -0.000000489 17 6 -0.000000328 0.000001984 0.000000242 18 6 0.000000387 -0.000001226 -0.000001439 19 6 0.000000029 -0.000000501 -0.000000520 20 6 -0.000000184 0.000002392 0.000000228 21 6 0.000000124 -0.000001967 0.000003820 22 6 0.000000268 -0.000002764 -0.000001956 23 6 -0.000000196 0.000001039 -0.000000055 24 6 -0.000000040 -0.000000436 -0.000001212 25 6 -0.000000130 0.000000104 0.000005046 26 6 0.000000077 -0.000001407 -0.000001237 27 6 -0.000000164 0.000001168 -0.000000497 28 6 0.000000280 -0.000000576 -0.000000983 29 6 -0.000000244 0.000002013 -0.000000651 30 6 -0.000000146 0.000001005 -0.000000456 31 6 -0.000000243 0.000001839 -0.000000298 32 1 0.000000172 -0.000001327 -0.000002151 33 1 0.000000125 -0.000001545 0.000001429 34 1 0.000000298 -0.000002519 0.000000898 35 1 -0.000000158 0.000002044 -0.000002463 36 1 -0.000000098 0.000001571 -0.000002921 37 1 0.000000080 0.000000707 -0.000004085 38 1 -0.000000250 0.000001469 0.000001815 39 1 -0.000000426 0.000002952 0.000000634 40 1 0.000000202 -0.000001453 -0.000000831 41 1 -0.000000434 0.000003565 0.000000558 42 1 0.000000235 -0.000003099 0.000003479 43 1 0.000000461 -0.000003829 -0.000002006 44 1 -0.000000374 0.000001190 0.000006106 45 1 0.000000410 -0.000002600 -0.000001659 46 1 -0.000000228 0.000001910 -0.000000672 47 1 0.000000175 -0.000001331 -0.000001118 48 1 -0.000000372 0.000003250 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000051 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 95 DE= -3.18D-12 DEPred=-2.71D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00211 0.00290 0.00327 0.00465 Eigenvalues --- 0.00551 0.00990 0.01242 0.01404 0.01498 Eigenvalues --- 0.01801 0.01839 0.01929 0.02063 0.02065 Eigenvalues --- 0.02129 0.02132 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02458 Eigenvalues --- 0.02506 0.02754 0.02964 0.03766 0.03855 Eigenvalues --- 0.04786 0.04915 0.05272 0.05593 0.05632 Eigenvalues --- 0.05678 0.05907 0.06125 0.06376 0.06750 Eigenvalues --- 0.07344 0.08014 0.08860 0.09360 0.12347 Eigenvalues --- 0.13925 0.14764 0.15329 0.15936 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16024 0.16038 Eigenvalues --- 0.16054 0.16114 0.16289 0.16524 0.17454 Eigenvalues --- 0.18146 0.18520 0.19895 0.21290 0.22020 Eigenvalues --- 0.22489 0.22783 0.23209 0.23729 0.24074 Eigenvalues --- 0.24164 0.24418 0.24757 0.24964 0.25021 Eigenvalues --- 0.25345 0.25802 0.25877 0.26475 0.26691 Eigenvalues --- 0.28174 0.28700 0.29349 0.30860 0.31652 Eigenvalues --- 0.32536 0.33025 0.33912 0.34440 0.34476 Eigenvalues --- 0.34537 0.34541 0.34795 0.34968 0.35325 Eigenvalues --- 0.35401 0.35424 0.35475 0.35506 0.35547 Eigenvalues --- 0.35587 0.35632 0.35901 0.36110 0.36211 Eigenvalues --- 0.38766 0.41126 0.41983 0.42031 0.42522 Eigenvalues --- 0.42864 0.43611 0.44261 0.45579 0.45941 Eigenvalues --- 0.46641 0.47019 0.47311 0.47526 0.47700 Eigenvalues --- 0.47749 0.48658 0.49883 0.51963 0.52456 Eigenvalues --- 0.53324 0.54627 0.55450 0.57234 0.61638 Eigenvalues --- 0.63028 0.65351 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.14552178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46124 0.53876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-2.062728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714695 2.562753 2 9 0 -3.569172 -1.142495 1.732033 3 9 0 -7.010388 -1.112121 -1.438014 4 8 0 -0.873535 0.290040 -1.258591 5 7 0 -2.130536 2.040721 0.730531 6 7 0 1.550230 -1.017788 0.229944 7 7 0 -1.823185 2.743053 -0.382418 8 7 0 -3.484549 3.761616 0.750816 9 7 0 8.660736 0.930172 -1.670591 10 6 0 -1.561268 -0.209904 -0.138849 11 6 0 -0.886746 -1.562358 0.256225 12 6 0 -1.438016 0.801597 1.025489 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805344 -2.513852 -0.940637 15 6 0 0.478386 -1.383443 0.866270 16 6 0 -3.968976 -0.907361 0.461953 17 6 0 -3.519366 -0.242664 -1.770084 18 6 0 2.652127 -0.968656 1.055301 19 6 0 -5.304185 -1.134715 0.170929 20 6 0 -4.851024 -0.456757 -2.113531 21 6 0 -3.121946 2.659744 1.390043 22 6 0 2.404188 -1.316197 2.361072 23 6 0 -5.722448 -0.899757 -1.130595 24 6 0 3.948810 -0.565557 0.491509 25 6 0 -2.665474 3.762670 -0.326771 26 6 0 5.113884 -0.523102 1.273426 27 6 0 4.033611 -0.211607 -0.863682 28 6 0 6.325796 -0.139703 0.723537 29 6 0 5.240578 0.173423 -1.425462 30 6 0 6.396667 0.211822 -0.633139 31 6 0 7.644501 0.607729 -1.204974 32 1 0 -1.527097 -2.012028 1.021018 33 1 0 -0.380004 1.026576 1.182289 34 1 0 -1.859178 0.401379 1.947528 35 1 0 -0.152178 -2.100719 -1.710642 36 1 0 -1.796867 -2.678095 -1.370171 37 1 0 -0.403998 -3.479867 -0.623407 38 1 0 -1.072142 1.245317 -1.315345 39 1 0 -2.815614 0.095402 -2.522220 40 1 0 -5.989095 -1.482381 0.935043 41 1 0 -5.210913 -0.286376 -3.121917 42 1 0 -3.535347 2.283128 2.315319 43 1 0 3.087301 -1.361192 3.197145 44 1 0 -2.679760 4.528943 -1.089820 45 1 0 5.081123 -0.792738 2.323744 46 1 0 3.135055 -0.242849 -1.469288 47 1 0 7.219528 -0.111091 1.337589 48 1 0 5.294150 0.445199 -2.474369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611105 4.273458 6.297556 0.000000 5 N 5.076039 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130621 4.811767 7 N 5.930803 4.755718 6.548566 2.772506 1.351440 8 N 7.156604 5.002025 6.401237 4.786121 2.189804 9 N 9.352697 12.862521 15.805353 9.564614 11.110817 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672706 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081976 6.380815 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023785 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660024 18 C 2.538004 6.260411 9.980050 4.400989 5.660008 19 C 6.536681 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008901 10.154258 5.140567 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141176 5.200953 6.618781 25 C 7.072935 5.395923 6.623950 4.017274 2.090252 26 C 4.702433 8.717191 12.437718 6.551450 7.703865 27 C 4.977163 8.087434 11.095526 4.948504 6.753607 28 C 6.077531 9.996652 13.545173 7.479565 8.732918 29 C 6.294672 9.450561 12.318236 6.117501 7.903696 30 C 6.767082 10.331803 13.496287 7.297476 8.827098 31 C 8.191656 11.723299 14.757301 8.524127 10.067322 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271161 3.895880 7.443252 2.596913 2.072905 34 H 3.416398 2.313885 6.347247 3.356052 2.059650 35 H 4.384918 4.944295 6.934457 2.537801 5.198533 36 H 4.784358 3.888805 5.444050 3.110437 5.176052 37 H 3.821330 4.585818 7.064998 3.851769 5.940621 38 H 5.208349 4.606877 6.390252 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938205 2.570359 2.609891 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866912 3.475091 6.139310 4.881647 2.131621 43 H 2.446120 6.819311 11.113508 6.186144 6.699479 44 H 8.006102 6.396805 7.120195 4.610773 3.131544 45 H 4.433169 8.677560 12.667181 7.033028 7.910426 46 H 4.909699 7.483614 10.182662 4.049340 6.146571 47 H 6.775566 10.845064 14.532603 8.508745 9.613662 48 H 7.118542 9.938463 12.445920 6.288285 8.242756 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961538 2.254290 0.000000 9 N 7.613533 10.717207 12.703867 0.000000 10 C 3.235754 2.974539 4.501498 10.398817 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587850 2.428952 3.609079 10.453237 1.547258 13 C 4.676121 3.424841 4.416674 11.841355 1.535096 14 C 3.026086 5.383555 7.029982 10.099545 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525184 4.317743 4.702920 12.939626 2.577687 17 C 5.504701 3.703667 4.731850 12.236844 2.548755 18 C 1.377609 5.989344 7.754158 6.865815 4.444592 19 C 6.855666 5.240289 5.255606 14.236361 3.867901 20 C 6.839787 4.733217 5.278865 13.589976 3.844841 21 C 6.057995 2.198941 1.324467 12.295955 3.606675 22 C 2.315168 6.471085 7.940676 7.774630 4.816465 23 C 7.399786 5.388328 5.502391 14.509177 4.332998 24 C 2.454814 6.710184 8.605027 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752103 4.127460 26 C 3.746092 7.844267 9.621069 4.833156 6.830101 27 C 2.830747 6.577514 8.655393 4.833741 5.641636 28 C 4.880646 8.714317 10.557647 3.511186 7.934382 29 C 4.216399 7.588655 9.681898 3.511445 6.933067 30 C 5.073934 8.604415 10.590316 2.591977 7.984417 31 C 6.468495 9.740292 11.731490 1.163402 9.303297 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159905 9.480675 2.160942 34 H 4.072860 3.303541 3.919839 11.137279 2.194398 35 H 2.799429 5.293257 7.178471 9.319622 2.833946 36 H 4.064486 5.510462 6.986897 11.066676 2.768326 37 H 3.257153 6.387245 7.988577 10.134814 3.502389 38 H 3.792941 1.917715 4.052221 9.744457 1.934181 39 H 5.279601 3.545944 4.959976 11.538142 2.710545 40 H 7.586464 6.078223 5.814309 15.074061 4.730549 41 H 7.581753 5.306505 5.862136 14.000321 4.714281 42 H 6.411547 3.228129 2.153178 12.902032 4.016856 43 H 3.359286 7.332870 8.684290 7.746508 5.836396 44 H 7.099353 2.103221 2.150446 11.911981 4.961052 45 H 4.111186 8.215510 9.827867 5.633539 7.108124 46 H 2.449406 5.889061 8.048835 5.652403 4.881250 47 H 5.847215 9.637179 11.398220 3.494347 8.904607 48 H 4.844643 7.766134 9.923003 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456899 5.914938 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804740 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585997 6.197329 4.757810 2.438784 23 C 5.074084 5.089172 2.798011 5.178735 6.532363 24 C 4.942830 5.583201 7.054533 5.333748 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689072 8.337985 6.625890 4.732209 27 C 5.223852 5.876585 7.086690 5.359267 4.123780 28 C 7.366349 7.826493 9.445894 7.698001 5.979922 29 C 6.586736 7.141805 8.356882 6.633979 5.509477 30 C 7.548959 8.030015 9.459891 7.706674 6.310242 31 C 8.923370 9.354392 10.760400 9.011882 7.720623 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133514 35 H 2.167484 4.190851 3.542968 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943559 6.408213 5.626148 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036970 7.289489 6.982584 45 H 6.362579 6.835681 8.595083 6.947583 4.863985 46 H 4.570927 5.312980 6.256310 4.578610 3.716675 47 H 8.305853 8.711112 10.422618 8.681138 6.876337 48 H 7.049106 7.595925 8.616020 6.950693 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827683 4.543822 4.997732 22 C 6.662659 7.301193 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925215 7.809783 1.470284 9.276024 9.177970 25 C 4.912270 4.342232 7.250686 5.585237 5.076682 26 C 9.127130 9.158309 2.511244 10.494081 10.524983 27 C 8.141424 7.607233 2.482764 9.440179 8.975464 28 C 10.326668 10.156573 3.780619 11.685542 11.535631 29 C 9.462892 8.776589 3.762792 10.744845 10.134643 30 C 10.483242 9.991343 4.273867 11.805491 11.364379 31 C 11.829919 11.210461 5.702423 13.137643 12.573653 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140014 4.492557 3.631928 5.471890 5.749150 34 H 2.893265 4.122093 4.798431 4.169408 5.116614 35 H 4.551068 3.846279 4.098308 5.569259 4.994405 36 H 3.348169 3.009694 5.347770 4.130169 3.849000 37 H 4.528230 4.636796 4.296992 5.490222 5.579937 38 H 4.022991 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102576 4.405546 5.371470 43 H 7.581444 8.341015 2.220576 8.923357 9.593659 44 H 5.798576 4.892436 7.953248 6.368211 5.533496 45 H 9.240330 9.540987 2.745891 10.611606 10.883466 46 H 7.391788 6.661216 2.670874 8.643292 8.014877 47 H 11.250930 11.180286 4.655777 12.619520 12.558979 48 H 9.811060 8.868328 4.630101 11.037138 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078019 8.854794 0.000000 24 C 7.823395 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946816 0.000000 26 C 8.830232 3.025628 11.106182 1.403779 9.024793 27 C 8.032803 3.778118 9.783940 1.403216 7.807746 28 C 9.876283 4.409611 12.213749 2.425955 9.857718 29 C 9.167369 4.960032 11.019373 2.426836 8.751883 30 C 10.034420 5.219198 12.180149 2.803776 9.737802 31 C 11.263270 6.624126 13.451890 4.232350 10.817600 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824898 6.132039 4.663764 3.871284 34 H 2.646806 4.614908 5.108097 6.065284 4.137732 35 H 6.410599 4.871277 5.727711 4.901458 6.527716 36 H 6.153629 5.781506 4.316256 6.398552 6.582295 37 H 7.009711 4.634058 5.932968 5.355668 7.593195 38 H 3.677149 5.671179 5.124531 5.635064 3.138957 39 H 4.687803 7.285979 3.372928 7.434840 4.276843 40 H 5.058139 8.515186 2.162733 9.989957 6.336339 41 H 5.779377 9.439993 2.145523 9.850650 5.539573 42 H 1.081145 6.945165 5.175760 8.213032 3.150613 43 H 7.615004 1.080595 9.826186 2.948847 8.471503 44 H 3.136743 8.480616 6.223375 8.508376 1.081491 45 H 8.948842 2.727890 11.342886 2.165832 9.369458 46 H 7.466651 4.044491 8.888284 2.147339 7.141124 47 H 10.706370 5.068264 13.198813 3.408811 10.746599 48 H 9.522003 5.902193 11.179448 3.409985 8.886697 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708994 5.019870 6.821907 6.254532 7.062781 34 H 7.066305 6.557714 8.293656 7.863558 8.651864 35 H 6.254994 4.669787 7.192702 5.859596 7.028245 36 H 7.706561 6.350950 8.763830 7.593408 8.719452 37 H 6.541213 5.516487 7.632895 6.771341 7.738069 38 H 6.935125 5.328728 7.797744 6.404023 7.570775 39 H 8.812855 7.053856 9.703380 8.130878 9.404696 40 H 11.149479 10.261819 12.389676 11.593931 12.599073 41 H 11.223926 9.516640 12.161607 10.598256 11.881840 42 H 9.152577 8.580145 10.278426 9.770422 10.565445 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583787 8.221514 10.304589 9.045161 10.061193 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382549 3.251914 0.000000 34 H 10.015026 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266254 4.749373 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045717 2.473871 4.854807 4.877635 1.774132 38 H 8.740627 4.034336 2.600976 3.460924 3.492642 39 H 10.555170 4.319267 4.530195 4.581161 3.546195 40 H 13.957907 4.494146 6.149626 4.650795 6.438291 41 H 13.028267 5.806228 6.602099 6.116078 5.556468 42 H 11.840119 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667257 5.397764 5.926845 44 H 11.044434 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844877 5.868282 7.052321 6.736061 46 H 4.596569 5.573803 4.582351 6.085394 3.783626 47 H 2.676179 8.956407 7.685785 9.113591 8.221459 48 H 2.676178 8.048919 6.775335 8.409826 6.060318 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931382 6.132865 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420194 7.187042 4.508454 5.357793 4.701606 43 H 6.815403 5.592367 6.667640 8.347287 9.354826 44 H 7.266326 8.338925 3.662990 4.661170 7.154564 45 H 8.031583 6.781808 7.433661 9.307557 11.178275 46 H 5.501282 4.870185 4.465293 6.052564 9.516689 47 H 9.757913 8.562261 8.810772 10.753829 13.285715 48 H 7.826668 7.162478 6.520214 8.117445 11.943671 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610398 0.000000 44 H 5.807190 4.167815 9.291434 0.000000 45 H 11.654940 9.149021 2.249732 10.010195 0.000000 46 H 8.508128 8.074532 4.798810 7.531670 4.298448 47 H 13.207338 11.061446 4.700638 11.199023 2.451514 48 H 10.550396 10.211714 6.348173 9.065162 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120179289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3404. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1640 1443. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003143 -0.000002055 2 9 0.000000308 -0.000002329 -0.000000734 3 9 -0.000000208 0.000001407 -0.000000230 4 8 -0.000000208 0.000001498 0.000000627 5 7 -0.000000094 -0.000000973 0.000003010 6 7 0.000000067 -0.000000248 -0.000001361 7 7 -0.000000174 0.000000351 0.000003720 8 7 -0.000000078 -0.000001177 0.000005319 9 7 -0.000000238 0.000002469 -0.000000050 10 6 -0.000000086 0.000000070 0.000000060 11 6 0.000000099 -0.000000409 -0.000001665 12 6 0.000000130 -0.000001363 0.000001289 13 6 -0.000000111 0.000000394 0.000000022 14 6 -0.000000042 0.000001100 -0.000002846 15 6 0.000000223 -0.000001040 -0.000001711 16 6 0.000000182 -0.000000726 -0.000000567 17 6 -0.000000191 0.000001975 0.000000434 18 6 0.000000160 -0.000001186 -0.000001485 19 6 0.000000093 -0.000000488 -0.000000452 20 6 -0.000000239 0.000002366 0.000000238 21 6 0.000000116 -0.000001905 0.000003865 22 6 0.000000406 -0.000002828 -0.000001840 23 6 -0.000000134 0.000001082 -0.000000102 24 6 0.000000095 -0.000000442 -0.000001199 25 6 -0.000000188 0.000000289 0.000005080 26 6 0.000000286 -0.000001363 -0.000001265 27 6 -0.000000095 0.000001262 -0.000000772 28 6 0.000000149 -0.000000593 -0.000001178 29 6 -0.000000085 0.000002010 -0.000000348 30 6 -0.000000006 0.000001084 -0.000000629 31 6 -0.000000520 0.000001709 -0.000000127 32 1 0.000000259 -0.000001353 -0.000002141 33 1 0.000000130 -0.000001491 0.000001438 34 1 0.000000271 -0.000002503 0.000000891 35 1 -0.000000152 0.000002070 -0.000002448 36 1 -0.000000067 0.000001576 -0.000002909 37 1 0.000000074 0.000000717 -0.000004106 38 1 -0.000000250 0.000001540 0.000001798 39 1 -0.000000400 0.000002939 0.000000656 40 1 0.000000199 -0.000001456 -0.000000817 41 1 -0.000000462 0.000003565 0.000000528 42 1 0.000000249 -0.000003023 0.000003409 43 1 0.000000555 -0.000003809 -0.000002009 44 1 -0.000000378 0.000001191 0.000006084 45 1 0.000000356 -0.000002679 -0.000001604 46 1 -0.000000220 0.000001948 -0.000000640 47 1 0.000000172 -0.000001360 -0.000001093 48 1 -0.000000415 0.000003276 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000042 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 96 DE= -7.28D-12 DEPred=-2.06D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00022 0.00219 0.00310 0.00352 0.00469 Eigenvalues --- 0.00531 0.00988 0.01235 0.01399 0.01496 Eigenvalues --- 0.01801 0.01820 0.01930 0.02063 0.02066 Eigenvalues --- 0.02129 0.02130 0.02148 0.02163 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02458 Eigenvalues --- 0.02506 0.02763 0.02964 0.03814 0.03915 Eigenvalues --- 0.04785 0.04885 0.05255 0.05593 0.05633 Eigenvalues --- 0.05677 0.05880 0.06134 0.06395 0.06755 Eigenvalues --- 0.07396 0.07942 0.08904 0.09349 0.12299 Eigenvalues --- 0.13923 0.14899 0.15602 0.15934 0.15999 Eigenvalues --- 0.16003 0.16006 0.16011 0.16024 0.16042 Eigenvalues --- 0.16077 0.16115 0.16310 0.16536 0.17445 Eigenvalues --- 0.18086 0.18465 0.19800 0.21477 0.22205 Eigenvalues --- 0.22564 0.22814 0.23137 0.23649 0.24112 Eigenvalues --- 0.24156 0.24432 0.24761 0.24963 0.25022 Eigenvalues --- 0.25365 0.25797 0.25882 0.26574 0.26666 Eigenvalues --- 0.28181 0.28702 0.29315 0.30787 0.32029 Eigenvalues --- 0.32422 0.33063 0.34294 0.34442 0.34506 Eigenvalues --- 0.34538 0.34567 0.34796 0.35032 0.35363 Eigenvalues --- 0.35401 0.35433 0.35494 0.35505 0.35574 Eigenvalues --- 0.35612 0.35689 0.35898 0.36107 0.36233 Eigenvalues --- 0.38891 0.41076 0.41957 0.42223 0.42448 Eigenvalues --- 0.43019 0.43654 0.44360 0.45904 0.46243 Eigenvalues --- 0.46627 0.47102 0.47320 0.47575 0.47693 Eigenvalues --- 0.47920 0.48701 0.50038 0.51908 0.52453 Eigenvalues --- 0.53299 0.54988 0.55423 0.57247 0.61546 Eigenvalues --- 0.63237 0.65341 1.25762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.66113024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30078 0.69922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 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3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D102 0.00240 0.00000 0.00001 -0.00000 0.00001 0.00241 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00042 D104 -3.13954 0.00000 0.00001 0.00000 0.00001 -3.13954 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 0.00000 -0.00001 -0.00000 -0.00001 3.13959 D112 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.419518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714689 2.562764 2 9 0 -3.569174 -1.142485 1.732038 3 9 0 -7.010385 -1.112130 -1.438015 4 8 0 -0.873532 0.290030 -1.258591 5 7 0 -2.130534 2.040725 0.730517 6 7 0 1.550229 -1.017788 0.229952 7 7 0 -1.823178 2.743050 -0.382435 8 7 0 -3.484545 3.761621 0.750788 9 7 0 8.660726 0.930190 -1.670594 10 6 0 -1.561267 -0.209906 -0.138847 11 6 0 -0.886746 -1.562358 0.256236 12 6 0 -1.438016 0.801602 1.025485 13 6 0 -3.038199 -0.457650 -0.476212 14 6 0 -0.805345 -2.513861 -0.940618 15 6 0 0.478386 -1.383440 0.866281 16 6 0 -3.968976 -0.907359 0.461956 17 6 0 -3.519363 -0.242675 -1.770084 18 6 0 2.652127 -0.968656 1.055307 19 6 0 -5.304184 -1.134714 0.170931 20 6 0 -4.851020 -0.456770 -2.113532 21 6 0 -3.121946 2.659753 1.390023 22 6 0 2.404190 -1.316193 2.361080 23 6 0 -5.722445 -0.899765 -1.130595 24 6 0 3.948808 -0.565557 0.491513 25 6 0 -2.665466 3.762668 -0.326797 26 6 0 5.113898 -0.523167 1.273410 27 6 0 4.033593 -0.211540 -0.863662 28 6 0 6.325808 -0.139764 0.723520 29 6 0 5.240557 0.173495 -1.425444 30 6 0 6.396662 0.211831 -0.633139 31 6 0 7.644493 0.607742 -1.204976 32 1 0 -1.527098 -2.012022 1.021033 33 1 0 -0.380004 1.026581 1.182286 34 1 0 -1.859180 0.401390 1.947525 35 1 0 -0.152179 -2.100733 -1.710626 36 1 0 -1.796869 -2.678107 -1.370152 37 1 0 -0.404000 -3.479874 -0.623382 38 1 0 -1.072137 1.245307 -1.315351 39 1 0 -2.815609 0.095387 -2.522221 40 1 0 -5.989096 -1.482376 0.935046 41 1 0 -5.210907 -0.286395 -3.121920 42 1 0 -3.535351 2.283142 2.315299 43 1 0 3.087303 -1.361182 3.197153 44 1 0 -2.679748 4.528937 -1.089850 45 1 0 5.081151 -0.792864 2.323713 46 1 0 3.135025 -0.242733 -1.469254 47 1 0 7.219552 -0.111204 1.337557 48 1 0 5.294116 0.445324 -2.474337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611107 4.273458 6.297556 0.000000 5 N 5.076046 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336674 8.722106 3.130618 4.811765 7 N 5.930807 4.755721 6.548570 2.772505 1.351440 8 N 7.156613 5.002027 6.401238 4.786119 2.189804 9 N 9.352697 12.862517 15.805344 9.564604 11.110802 10 C 3.861587 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841114 12 C 3.672713 2.969937 6.386118 2.407770 1.449832 13 C 5.017684 2.372193 4.139043 2.420108 2.919235 14 C 3.916128 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229517 1.352123 3.591934 3.738422 3.484709 17 C 6.259430 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980049 4.400988 5.660010 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405273 4.111173 2.355563 4.136308 4.661239 21 C 5.959401 3.843697 6.111044 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140568 5.872934 23 C 7.497777 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641453 11.141173 5.200948 6.618779 25 C 7.072941 5.395926 6.623955 4.017273 2.090252 26 C 4.702434 8.717203 12.437723 6.551462 7.703900 27 C 4.977162 8.087421 11.095512 4.948477 6.753559 28 C 6.077531 9.996661 13.545176 7.479572 8.732943 29 C 6.294671 9.450548 12.318221 6.117476 7.903651 30 C 6.767082 10.331801 13.496281 7.297467 8.827088 31 C 8.191656 11.723295 14.757293 8.524117 10.067309 32 H 2.767173 2.330599 6.076443 3.305038 4.107711 33 H 3.271166 3.895879 7.443252 2.596913 2.072905 34 H 3.416407 2.313885 6.347246 3.356052 2.059651 35 H 4.384916 4.944293 6.934453 2.537801 5.198533 36 H 4.784356 3.888802 5.444046 3.110439 5.176052 37 H 3.821325 4.585816 7.064996 3.851770 5.940621 38 H 5.208351 4.606878 6.390254 0.977354 2.436897 39 H 6.469741 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360961 5.195102 2.599133 4.755742 5.453940 42 H 5.866923 3.475092 6.139308 4.881646 2.131621 43 H 2.446121 6.819316 11.113511 6.186144 6.699484 44 H 8.006107 6.396809 7.120201 4.610772 3.131544 45 H 4.433170 8.677582 12.667193 7.033052 7.910493 46 H 4.909697 7.483589 10.182640 4.049289 6.146485 47 H 6.775567 10.845080 14.532610 8.508759 9.613709 48 H 7.118541 9.938442 12.445898 6.288246 8.242683 6 7 8 9 10 6 N 0.000000 7 N 5.089086 0.000000 8 N 6.961535 2.254289 0.000000 9 N 7.613532 10.717186 12.703847 0.000000 10 C 3.235752 2.974539 4.501497 10.398809 0.000000 11 C 2.497218 4.452117 5.944569 10.053840 1.562113 12 C 3.587849 2.428952 3.609079 10.453228 1.547258 13 C 4.676119 3.424843 4.416674 11.841347 1.535096 14 C 3.026086 5.383555 7.029982 10.099548 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525183 4.317746 4.702922 12.939619 2.577687 17 C 5.504699 3.703669 4.731849 12.236833 2.548755 18 C 1.377609 5.989343 7.754161 6.865815 4.444592 19 C 6.855665 5.240293 5.255608 14.236354 3.867901 20 C 6.839784 4.733220 5.278864 13.589965 3.844841 21 C 6.057994 2.198941 1.324467 12.295939 3.606674 22 C 2.315168 6.471088 7.940683 7.774630 4.816467 23 C 7.399784 5.388332 5.502392 14.509168 4.332998 24 C 2.454814 6.710179 8.605024 5.395752 5.557407 25 C 6.398032 1.323694 1.353544 11.752079 4.127460 26 C 3.746091 7.844299 9.621111 4.833156 6.830113 27 C 2.830746 6.577458 8.655337 4.833741 5.641615 28 C 4.880645 8.714341 10.557679 3.511186 7.934391 29 C 4.216398 7.588599 9.681841 3.511445 6.933047 30 C 5.073933 8.604400 10.590303 2.591977 7.984411 31 C 6.468494 9.740273 11.731473 1.163402 9.303289 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968532 2.734478 4.159905 9.480666 2.160942 34 H 4.072861 3.303541 3.919840 11.137273 2.194398 35 H 2.799430 5.293257 7.178469 9.319624 2.833946 36 H 4.064487 5.510464 6.986897 11.066678 2.768327 37 H 3.257155 6.387246 7.988576 10.134820 3.502389 38 H 3.792936 1.917714 4.052219 9.744441 1.934181 39 H 5.279598 3.545945 4.959974 11.538130 2.710545 40 H 7.586463 6.078227 5.814312 15.074055 4.730549 41 H 7.581750 5.306508 5.862135 14.000309 4.714281 42 H 6.411547 3.228129 2.153178 12.902020 4.016855 43 H 3.359285 7.332871 8.684297 7.746508 5.836398 44 H 7.099348 2.103221 2.150446 11.911953 4.961052 45 H 4.111185 8.215576 9.827949 5.633539 7.108148 46 H 2.449406 5.888960 8.048736 5.652403 4.881211 47 H 5.847214 9.637225 11.398279 3.494346 8.904622 48 H 4.844643 7.766046 9.922910 3.495020 7.271872 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438909 4.407589 2.451918 4.834991 5.829536 20 C 4.749062 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129013 5.439127 22 C 3.914234 4.586002 6.197331 4.757808 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583201 7.054531 5.333748 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689100 8.337995 6.625876 4.732209 27 C 5.223851 5.876550 7.086672 5.359284 4.123779 28 C 7.366347 7.826514 9.445900 7.697990 5.979922 29 C 6.586735 7.141772 8.356864 6.633994 5.509476 30 C 7.548958 8.030008 9.459885 7.706675 6.310241 31 C 8.923369 9.354384 10.760393 9.011884 7.720622 32 H 1.094149 2.815037 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577769 34 H 2.768103 1.089820 2.828875 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172178 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092844 3.427755 5.608329 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947983 5.465555 7.199427 5.796769 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835734 8.595103 6.947556 4.863984 46 H 4.570926 5.312914 6.256278 4.578645 3.716674 47 H 8.305852 8.711147 10.422631 8.681119 6.876337 48 H 7.049105 7.595873 8.615993 6.950719 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309095 6.827687 4.543823 4.997731 22 C 6.662662 7.301195 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809780 1.470284 9.276022 9.177967 25 C 4.912273 4.342233 7.250686 5.585241 5.076685 26 C 9.127140 9.158315 2.511244 10.494089 10.524989 27 C 8.141409 7.607215 2.482763 9.440165 8.975448 28 C 10.326675 10.156577 3.780619 11.685547 11.535634 29 C 9.462877 8.776570 3.762792 10.744831 10.134625 30 C 10.483238 9.991335 4.273867 11.805486 11.364371 31 C 11.829914 11.210452 5.702422 13.137637 12.573643 32 H 2.737812 3.858762 4.307635 3.969725 4.826257 33 H 4.140014 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798435 4.169407 5.116613 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009695 5.347769 4.130165 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022993 2.899963 4.938805 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803162 7.102581 4.405545 5.371466 43 H 7.581447 8.341016 2.220576 8.923361 9.593660 44 H 5.798580 4.892438 7.953246 6.368216 5.533500 45 H 9.240350 9.541003 2.745890 10.611622 10.883480 46 H 7.391761 6.661184 2.670873 8.643268 8.014850 47 H 11.250943 11.180296 4.655777 12.619531 12.558987 48 H 9.811037 8.868299 4.630101 11.037116 10.191552 21 22 23 24 25 21 C 0.000000 22 C 6.876720 0.000000 23 C 5.078019 8.854796 0.000000 24 C 7.823395 2.538618 9.812038 0.000000 25 C 2.090996 7.662959 5.632894 7.946811 0.000000 26 C 8.830272 3.025629 11.106188 1.403779 9.024830 27 C 8.032755 3.778117 9.783925 1.403216 7.807685 28 C 9.876314 4.409612 12.213753 2.425954 9.857746 29 C 9.167321 4.960031 11.019358 2.426836 8.751822 30 C 10.034410 5.219198 12.180142 2.803776 9.737785 31 C 11.263257 6.624126 13.451882 4.232350 10.817579 32 H 4.950270 4.211287 4.844332 5.688428 6.038176 33 H 3.198226 3.824904 6.132039 4.663764 3.871284 34 H 2.646807 4.614916 5.108096 6.065286 4.137732 35 H 6.410598 4.871275 5.727707 4.901457 6.527716 36 H 6.153628 5.781504 4.316253 6.398552 6.582297 37 H 7.009711 4.634054 5.932966 5.355667 7.593195 38 H 3.677148 5.671180 5.124533 5.635058 3.138956 39 H 4.687800 7.285979 3.372928 7.434836 4.276843 40 H 5.058140 8.515189 2.162733 9.989956 6.336343 41 H 5.779375 9.439994 2.145523 9.850646 5.539575 42 H 1.081145 6.945176 5.175758 8.213034 3.150613 43 H 7.615012 1.080595 9.826189 2.948847 8.471506 44 H 3.136743 8.480619 6.223381 8.508369 1.081491 45 H 8.948918 2.727891 11.342900 2.165832 9.369534 46 H 7.466563 4.044489 8.888259 2.147339 7.141018 47 H 10.706424 5.068265 13.198822 3.408811 10.746653 48 H 9.521925 5.902192 11.179424 3.409985 8.886599 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141262 8.078490 7.520831 8.394509 33 H 5.709027 5.019829 6.821932 6.254496 7.062775 34 H 7.066333 6.557685 8.293677 7.863532 8.651860 35 H 6.254979 4.669806 7.192690 5.859612 7.028246 36 H 7.706548 6.350966 8.763819 7.593422 8.719453 37 H 6.541188 5.516518 7.632876 6.771369 7.738073 38 H 6.935144 5.328687 7.797757 6.403984 7.570762 39 H 8.812861 7.053835 9.703383 8.130857 9.404686 40 H 11.149487 10.261806 12.389682 11.593918 12.599069 41 H 11.223930 9.516623 12.161608 10.598237 11.881831 42 H 9.152618 8.580102 10.278458 9.770380 10.565439 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583824 8.221450 10.304617 9.045095 10.061173 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382541 3.251912 0.000000 34 H 10.015021 2.606382 1.778881 0.000000 35 H 8.269196 3.059450 4.266256 4.749373 0.000000 36 H 9.998169 2.496839 4.716688 4.527048 1.776031 37 H 9.045722 2.473871 4.854806 4.877635 1.774132 38 H 8.740613 4.034336 2.600976 3.460924 3.492643 39 H 10.555159 4.319269 4.530195 4.581160 3.546194 40 H 13.957902 4.494145 6.149626 4.650795 6.438288 41 H 13.028256 5.806229 6.602099 6.116077 5.556465 42 H 11.840110 4.914941 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667261 5.397771 5.926844 44 H 11.044409 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844873 5.868344 7.052373 6.736035 46 H 4.596569 5.573805 4.582276 6.085340 3.783667 47 H 2.676179 8.956405 7.685826 9.113627 8.221440 48 H 2.676178 8.048921 6.775278 8.409783 6.060346 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412167 0.000000 40 H 4.931377 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300572 42 H 6.420191 7.187041 4.508452 5.357789 4.701605 43 H 6.815401 5.592364 6.667640 8.347288 9.354830 44 H 7.266328 8.338925 3.662989 4.661171 7.154570 45 H 8.031559 6.781761 7.433699 9.307572 11.178291 46 H 5.501312 4.870244 4.465217 6.052529 9.516667 47 H 9.757895 8.562229 8.810797 10.753838 13.285726 48 H 7.826692 7.162523 6.520153 8.117413 11.943651 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610409 0.000000 44 H 5.807194 4.167815 9.291436 0.000000 45 H 11.654952 9.149098 2.249736 10.010272 0.000000 46 H 8.508101 8.074453 4.798808 7.531558 4.298448 47 H 13.207344 11.061501 4.700640 11.199078 2.451514 48 H 10.550369 10.211644 6.348172 9.065054 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741236 0.0623013 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3122448076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000457 -0.000003135 -0.000002175 2 9 0.000000300 -0.000002329 -0.000000742 3 9 -0.000000108 0.000001415 -0.000000199 4 8 -0.000000209 0.000001432 0.000000581 5 7 -0.000000012 -0.000000998 0.000003013 6 7 0.000000076 -0.000000253 -0.000001366 7 7 -0.000000104 0.000000366 0.000003668 8 7 -0.000000033 -0.000001184 0.000005340 9 7 -0.000000326 0.000002422 -0.000000015 10 6 0.000000046 0.000000063 0.000000115 11 6 0.000000115 -0.000000380 -0.000001701 12 6 0.000000130 -0.000001379 0.000001327 13 6 0.000000019 0.000000453 -0.000000045 14 6 -0.000000011 0.000001087 -0.000002869 15 6 0.000000149 -0.000001083 -0.000001595 16 6 0.000000017 -0.000000825 -0.000000304 17 6 -0.000000292 0.000001993 0.000000258 18 6 0.000000234 -0.000001194 -0.000001440 19 6 0.000000067 -0.000000483 -0.000000527 20 6 -0.000000343 0.000002330 0.000000307 21 6 -0.000000002 -0.000001828 0.000003836 22 6 0.000000405 -0.000002818 -0.000001846 23 6 -0.000000130 0.000001115 -0.000000166 24 6 0.000000116 -0.000000443 -0.000001150 25 6 -0.000000265 0.000000247 0.000005155 26 6 0.000000205 -0.000001334 -0.000001291 27 6 -0.000000112 0.000001232 -0.000000794 28 6 0.000000071 -0.000000632 -0.000000910 29 6 -0.000000253 0.000001947 -0.000000460 30 6 -0.000000126 0.000001060 -0.000000612 31 6 -0.000000123 0.000001849 -0.000000300 32 1 0.000000247 -0.000001350 -0.000002131 33 1 0.000000120 -0.000001483 0.000001433 34 1 0.000000261 -0.000002500 0.000000894 35 1 -0.000000160 0.000002073 -0.000002444 36 1 -0.000000077 0.000001578 -0.000002907 37 1 0.000000063 0.000000736 -0.000004108 38 1 -0.000000271 0.000001562 0.000001803 39 1 -0.000000358 0.000002951 0.000000650 40 1 0.000000218 -0.000001458 -0.000000819 41 1 -0.000000444 0.000003574 0.000000539 42 1 0.000000248 -0.000003026 0.000003425 43 1 0.000000529 -0.000003813 -0.000002017 44 1 -0.000000372 0.000001199 0.000006066 45 1 0.000000410 -0.000002622 -0.000001610 46 1 -0.000000200 0.000001921 -0.000000647 47 1 0.000000216 -0.000001320 -0.000001078 48 1 -0.000000388 0.000003264 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001646 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 0.000000027 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 97 DE= 7.73D-12 DEPred=-3.42D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00208 0.00246 0.00322 0.00463 Eigenvalues --- 0.00548 0.00990 0.01232 0.01406 0.01496 Eigenvalues --- 0.01801 0.01828 0.01932 0.02063 0.02065 Eigenvalues --- 0.02129 0.02132 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02456 Eigenvalues --- 0.02506 0.02754 0.02960 0.03759 0.03865 Eigenvalues --- 0.04788 0.04912 0.05270 0.05592 0.05635 Eigenvalues --- 0.05678 0.05911 0.06116 0.06381 0.06750 Eigenvalues --- 0.07345 0.08002 0.08829 0.09357 0.12352 Eigenvalues --- 0.13786 0.14719 0.15283 0.15933 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16025 0.16038 Eigenvalues --- 0.16053 0.16114 0.16273 0.16535 0.17447 Eigenvalues --- 0.18122 0.18511 0.19942 0.21231 0.21985 Eigenvalues --- 0.22477 0.22777 0.23228 0.23742 0.24082 Eigenvalues --- 0.24173 0.24415 0.24759 0.24964 0.25022 Eigenvalues --- 0.25352 0.25802 0.25880 0.26466 0.26709 Eigenvalues --- 0.28180 0.28688 0.29356 0.30688 0.31652 Eigenvalues --- 0.32574 0.33086 0.33961 0.34439 0.34480 Eigenvalues --- 0.34532 0.34542 0.34797 0.34998 0.35319 Eigenvalues --- 0.35401 0.35421 0.35477 0.35510 0.35546 Eigenvalues --- 0.35594 0.35633 0.35904 0.36109 0.36244 Eigenvalues --- 0.38789 0.41128 0.41939 0.42022 0.42508 Eigenvalues --- 0.42847 0.43615 0.44232 0.45470 0.45949 Eigenvalues --- 0.46645 0.47042 0.47301 0.47517 0.47699 Eigenvalues --- 0.47746 0.48653 0.49831 0.51891 0.52427 Eigenvalues --- 0.53338 0.54608 0.55471 0.57247 0.61620 Eigenvalues --- 0.62960 0.65394 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.24399704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64604 0.35396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94529 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 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0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.803755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714689 2.562760 2 9 0 -3.569173 -1.142488 1.732037 3 9 0 -7.010386 -1.112128 -1.438015 4 8 0 -0.873534 0.290034 -1.258592 5 7 0 -2.130535 2.040724 0.730523 6 7 0 1.550230 -1.017788 0.229949 7 7 0 -1.823183 2.743051 -0.382429 8 7 0 -3.484548 3.761619 0.750800 9 7 0 8.660731 0.930181 -1.670593 10 6 0 -1.561268 -0.209905 -0.138847 11 6 0 -0.886746 -1.562358 0.256232 12 6 0 -1.438016 0.801601 1.025487 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940625 15 6 0 0.478386 -1.383440 0.866277 16 6 0 -3.968977 -0.907360 0.461955 17 6 0 -3.519364 -0.242671 -1.770084 18 6 0 2.652127 -0.968655 1.055305 19 6 0 -5.304185 -1.134715 0.170930 20 6 0 -4.851021 -0.456766 -2.113532 21 6 0 -3.121946 2.659750 1.390031 22 6 0 2.404189 -1.316193 2.361077 23 6 0 -5.722446 -0.899763 -1.130596 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665471 3.762669 -0.326787 26 6 0 5.113894 -0.523144 1.273416 27 6 0 4.033600 -0.211564 -0.863669 28 6 0 6.325805 -0.139743 0.723526 29 6 0 5.240565 0.173469 -1.425450 30 6 0 6.396664 0.211826 -0.633139 31 6 0 7.644496 0.607735 -1.204976 32 1 0 -1.527098 -2.012024 1.021027 33 1 0 -0.380005 1.026580 1.182286 34 1 0 -1.859179 0.401387 1.947526 35 1 0 -0.152178 -2.100727 -1.710632 36 1 0 -1.796868 -2.678102 -1.370159 37 1 0 -0.403999 -3.479871 -0.623391 38 1 0 -1.072140 1.245311 -1.315349 39 1 0 -2.815611 0.095392 -2.522221 40 1 0 -5.989096 -1.482378 0.935045 41 1 0 -5.210909 -0.286390 -3.121919 42 1 0 -3.535349 2.283137 2.315307 43 1 0 3.087302 -1.361184 3.197150 44 1 0 -2.679755 4.528939 -1.089838 45 1 0 5.081142 -0.792819 2.323724 46 1 0 3.135036 -0.242774 -1.469266 47 1 0 7.219544 -0.111165 1.337568 48 1 0 5.294129 0.445278 -2.474349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076043 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336675 8.722106 3.130620 4.811767 7 N 5.930806 4.755719 6.548568 2.772506 1.351440 8 N 7.156609 5.002025 6.401238 4.786121 2.189804 9 N 9.352697 12.862519 15.805348 9.564609 11.110810 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081976 6.380814 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260413 9.980050 4.400989 5.660010 19 C 6.536684 2.333962 2.345280 4.868686 4.524224 20 C 7.405272 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843695 6.111045 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140568 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641454 11.141174 5.200951 6.618781 25 C 7.072938 5.395924 6.623953 4.017274 2.090252 26 C 4.702434 8.717200 12.437721 6.551459 7.703889 27 C 4.977162 8.087426 11.095518 4.948487 6.753578 28 C 6.077531 9.996658 13.545175 7.479570 8.732936 29 C 6.294672 9.450553 12.318227 6.117486 7.903669 30 C 6.767082 10.331802 13.496284 7.297471 8.827093 31 C 8.191656 11.723298 14.757297 8.524121 10.067316 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271164 3.895880 7.443253 2.596913 2.072905 34 H 3.416403 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934454 2.537801 5.198533 36 H 4.784357 3.888804 5.444047 3.110438 5.176052 37 H 3.821328 4.585818 7.064996 3.851769 5.940621 38 H 5.208350 4.606877 6.390252 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755741 5.453941 42 H 5.866917 3.475091 6.139311 4.881647 2.131621 43 H 2.446120 6.819315 11.113510 6.186144 6.699482 44 H 8.006105 6.396806 7.120198 4.610773 3.131544 45 H 4.433170 8.677575 12.667189 7.033045 7.910470 46 H 4.909698 7.483598 10.182649 4.049309 6.146517 47 H 6.775566 10.845075 14.532608 8.508755 9.613694 48 H 7.118541 9.938451 12.445906 6.288261 8.242711 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961537 2.254290 0.000000 9 N 7.613532 10.717197 12.703857 0.000000 10 C 3.235754 2.974539 4.501497 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587850 2.428952 3.609079 10.453232 1.547258 13 C 4.676120 3.424842 4.416674 11.841351 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939622 2.577687 17 C 5.504700 3.703668 4.731850 12.236838 2.548754 18 C 1.377609 5.989344 7.754160 6.865815 4.444592 19 C 6.855665 5.240291 5.255607 14.236357 3.867901 20 C 6.839785 4.733218 5.278865 13.589969 3.844840 21 C 6.057995 2.198941 1.324467 12.295947 3.606675 22 C 2.315168 6.471087 7.940680 7.774630 4.816466 23 C 7.399785 5.388330 5.502392 14.509172 4.332998 24 C 2.454814 6.710183 8.605027 5.395752 5.557408 25 C 6.398035 1.323694 1.353544 11.752092 4.127460 26 C 3.746091 7.844290 9.621098 4.833156 6.830109 27 C 2.830746 6.577480 8.655359 4.833741 5.641623 28 C 4.880645 8.714335 10.557670 3.511186 7.934388 29 C 4.216398 7.588622 9.681864 3.511444 6.933055 30 C 5.073934 8.604408 10.590310 2.591976 7.984414 31 C 6.468494 9.740283 11.731482 1.163402 9.303293 32 H 3.329302 4.966699 6.102425 10.940440 2.143387 33 H 2.968534 2.734478 4.159905 9.480671 2.160942 34 H 4.072861 3.303541 3.919839 11.137276 2.194398 35 H 2.799429 5.293257 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986897 11.066677 2.768327 37 H 3.257153 6.387246 7.988577 10.134817 3.502389 38 H 3.792939 1.917715 4.052220 9.744449 1.934181 39 H 5.279599 3.545945 4.959976 11.538135 2.710545 40 H 7.586464 6.078225 5.814311 15.074058 4.730549 41 H 7.581751 5.306506 5.862137 14.000313 4.714281 42 H 6.411547 3.228129 2.153177 12.902026 4.016856 43 H 3.359286 7.332871 8.684294 7.746508 5.836397 44 H 7.099351 2.103221 2.150446 11.911967 4.961052 45 H 4.111185 8.215555 9.827921 5.633539 7.108140 46 H 2.449406 5.888998 8.048773 5.652403 4.881226 47 H 5.847214 9.637212 11.398260 3.494347 8.904617 48 H 4.844643 7.766081 9.922946 3.495020 7.271884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687732 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439127 22 C 3.914234 4.586000 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583201 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689091 8.337992 6.625881 4.732209 27 C 5.223851 5.876563 7.086679 5.359277 4.123779 28 C 7.366348 7.826507 9.445899 7.697993 5.979922 29 C 6.586736 7.141785 8.356872 6.633988 5.509476 30 C 7.548958 8.030012 9.459888 7.706674 6.310241 31 C 8.923369 9.354388 10.760396 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751528 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465553 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835716 8.595096 6.947565 4.863984 46 H 4.570927 5.312939 6.256290 4.578632 3.716675 47 H 8.305852 8.711135 10.422627 8.681125 6.876337 48 H 7.049105 7.595893 8.616003 6.950709 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309097 6.827686 4.543823 4.997732 22 C 6.662661 7.301194 1.373789 8.015529 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809781 1.470284 9.276023 9.177968 25 C 4.912271 4.342233 7.250687 5.585239 5.076684 26 C 9.127137 9.158313 2.511244 10.494086 10.524987 27 C 8.141415 7.607222 2.482763 9.440171 8.975454 28 C 10.326673 10.156576 3.780619 11.685546 11.535633 29 C 9.462883 8.776577 3.762792 10.744837 10.134632 30 C 10.483240 9.991338 4.273867 11.805489 11.364375 31 C 11.829916 11.210456 5.702422 13.137640 12.573647 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169408 5.116614 35 H 4.551067 3.846277 4.098308 5.569257 4.994403 36 H 3.348168 3.009694 5.347770 4.130166 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579936 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715134 4.803164 7.102579 4.405547 5.371469 43 H 7.581446 8.341015 2.220576 8.923360 9.593659 44 H 5.798577 4.892437 7.953248 6.368213 5.533498 45 H 9.240343 9.540997 2.745891 10.611617 10.883475 46 H 7.391771 6.661196 2.670873 8.643277 8.014860 47 H 11.250939 11.180293 4.655777 12.619528 12.558984 48 H 9.811046 8.868310 4.630101 11.037125 10.191562 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823396 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946814 0.000000 26 C 8.830259 3.025629 11.106186 1.403779 9.024819 27 C 8.032774 3.778118 9.783931 1.403216 7.807709 28 C 9.876304 4.409612 12.213752 2.425954 9.857739 29 C 9.167340 4.960032 11.019364 2.426836 8.751847 30 C 10.034416 5.219198 12.180145 2.803776 9.737794 31 C 11.263264 6.624126 13.451886 4.232350 10.817590 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824902 6.132039 4.663765 3.871284 34 H 2.646807 4.614912 5.108097 6.065286 4.137732 35 H 6.410598 4.871276 5.727708 4.901457 6.527716 36 H 6.153628 5.781505 4.316254 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355667 7.593195 38 H 3.677149 5.671180 5.124531 5.635062 3.138957 39 H 4.687802 7.285979 3.372928 7.434838 4.276844 40 H 5.058140 8.515188 2.162733 9.989957 6.336341 41 H 5.779377 9.439993 2.145523 9.850647 5.539575 42 H 1.081145 6.945171 5.175760 8.213034 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471505 44 H 3.136743 8.480618 6.223378 8.508374 1.081491 45 H 8.948892 2.727891 11.342895 2.165832 9.369508 46 H 7.466596 4.044490 8.888269 2.147339 7.141059 47 H 10.706406 5.068264 13.198819 3.408811 10.746636 48 H 9.521955 5.902192 11.179433 3.409985 8.886638 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709016 5.019845 6.821924 6.254510 7.062778 34 H 7.066323 6.557696 8.293670 7.863542 8.651862 35 H 6.254984 4.669799 7.192694 5.859605 7.028245 36 H 7.706553 6.350960 8.763822 7.593416 8.719452 37 H 6.541196 5.516506 7.632882 6.771358 7.738071 38 H 6.935139 5.328704 7.797754 6.404000 7.570769 39 H 8.812859 7.053843 9.703383 8.130865 9.404690 40 H 11.149484 10.261811 12.389680 11.593923 12.599071 41 H 11.223929 9.516629 12.161608 10.598244 11.881835 42 H 9.152604 8.580118 10.278447 9.770396 10.565442 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583814 8.221476 10.304610 9.045122 10.061184 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382545 3.251914 0.000000 34 H 10.015023 2.606382 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749373 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045719 2.473871 4.854807 4.877635 1.774132 38 H 8.740620 4.034336 2.600977 3.460924 3.492642 39 H 10.555163 4.319268 4.530195 4.581161 3.546193 40 H 13.957904 4.494146 6.149626 4.650796 6.438289 41 H 13.028261 5.806228 6.602099 6.116078 5.556465 42 H 11.840115 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143131 4.667260 5.397767 5.926845 44 H 11.044423 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844874 5.868323 7.052354 6.736044 46 H 4.596569 5.573804 4.582303 6.085359 3.783652 47 H 2.676179 8.956406 7.685813 9.113615 8.221446 48 H 2.676178 8.048920 6.775299 8.409799 6.060335 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931379 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288668 4.768564 2.498569 4.300572 42 H 6.420193 7.187042 4.508453 5.357792 4.701606 43 H 6.815402 5.592366 6.667641 8.347287 9.354828 44 H 7.266327 8.338925 3.662990 4.661171 7.154566 45 H 8.031567 6.781777 7.433687 9.307567 11.178286 46 H 5.501301 4.870222 4.465246 6.052542 9.516675 47 H 9.757901 8.562240 8.810790 10.753835 13.285722 48 H 7.826683 7.162506 6.520177 8.117425 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807192 4.167815 9.291436 0.000000 45 H 11.654948 9.149071 2.249735 10.010247 0.000000 46 H 8.508111 8.074483 4.798808 7.531601 4.298448 47 H 13.207342 11.061482 4.700640 11.199062 2.451514 48 H 10.550379 10.211670 6.348172 9.065097 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120992295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2528 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003146 -0.000002060 2 9 0.000000304 -0.000002317 -0.000000783 3 9 -0.000000221 0.000001407 -0.000000228 4 8 -0.000000184 0.000001513 0.000000613 5 7 0.000000003 -0.000001010 0.000002936 6 7 0.000000136 -0.000000230 -0.000001342 7 7 -0.000000229 0.000000342 0.000003839 8 7 -0.000000125 -0.000001058 0.000005263 9 7 -0.000000322 0.000002425 -0.000000012 10 6 -0.000000089 0.000000071 0.000000108 11 6 0.000000071 -0.000000372 -0.000001693 12 6 0.000000103 -0.000001333 0.000001307 13 6 -0.000000121 0.000000393 -0.000000007 14 6 -0.000000027 0.000001096 -0.000002864 15 6 0.000000229 -0.000001062 -0.000001674 16 6 0.000000187 -0.000000747 -0.000000480 17 6 -0.000000191 0.000001982 0.000000438 18 6 0.000000172 -0.000001202 -0.000001503 19 6 0.000000103 -0.000000492 -0.000000446 20 6 -0.000000266 0.000002362 0.000000236 21 6 0.000000168 -0.000001978 0.000003831 22 6 0.000000422 -0.000002805 -0.000001892 23 6 -0.000000119 0.000001088 -0.000000125 24 6 0.000000086 -0.000000449 -0.000001158 25 6 -0.000000172 0.000000248 0.000005075 26 6 0.000000164 -0.000001360 -0.000001301 27 6 -0.000000148 0.000001218 -0.000000702 28 6 0.000000097 -0.000000651 -0.000000882 29 6 -0.000000323 0.000001972 -0.000000503 30 6 -0.000000159 0.000001039 -0.000000545 31 6 -0.000000017 0.000001880 -0.000000360 32 1 0.000000255 -0.000001358 -0.000002128 33 1 0.000000122 -0.000001501 0.000001438 34 1 0.000000281 -0.000002505 0.000000873 35 1 -0.000000158 0.000002068 -0.000002442 36 1 -0.000000069 0.000001576 -0.000002908 37 1 0.000000074 0.000000716 -0.000004103 38 1 -0.000000239 0.000001533 0.000001800 39 1 -0.000000400 0.000002940 0.000000651 40 1 0.000000197 -0.000001460 -0.000000817 41 1 -0.000000463 0.000003570 0.000000525 42 1 0.000000224 -0.000003034 0.000003456 43 1 0.000000524 -0.000003814 -0.000002017 44 1 -0.000000384 0.000001200 0.000006086 45 1 0.000000400 -0.000002647 -0.000001622 46 1 -0.000000194 0.000001942 -0.000000641 47 1 0.000000225 -0.000001338 -0.000001095 48 1 -0.000000378 0.000003286 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000025 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 98 DE= 1.82D-12 DEPred=-6.80D-12 R=-2.67D-01 Trust test=-2.67D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00215 0.00309 0.00333 0.00474 Eigenvalues --- 0.00542 0.00983 0.01209 0.01401 0.01497 Eigenvalues --- 0.01801 0.01835 0.01931 0.02063 0.02066 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02189 0.02191 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02456 Eigenvalues --- 0.02506 0.02760 0.02960 0.03813 0.03860 Eigenvalues --- 0.04785 0.04896 0.05268 0.05593 0.05638 Eigenvalues --- 0.05677 0.05886 0.06107 0.06401 0.06765 Eigenvalues --- 0.07337 0.07958 0.08866 0.09357 0.12343 Eigenvalues --- 0.13959 0.14847 0.15464 0.15932 0.15999 Eigenvalues --- 0.16003 0.16005 0.16011 0.16022 0.16040 Eigenvalues --- 0.16061 0.16114 0.16307 0.16535 0.17439 Eigenvalues --- 0.18146 0.18457 0.19857 0.21359 0.22111 Eigenvalues --- 0.22516 0.22783 0.23157 0.23678 0.24080 Eigenvalues --- 0.24153 0.24426 0.24763 0.24964 0.25020 Eigenvalues --- 0.25363 0.25795 0.25887 0.26530 0.26635 Eigenvalues --- 0.28196 0.28676 0.29343 0.31000 0.31830 Eigenvalues --- 0.32513 0.32995 0.34073 0.34441 0.34467 Eigenvalues --- 0.34539 0.34544 0.34796 0.34972 0.35347 Eigenvalues --- 0.35401 0.35424 0.35476 0.35501 0.35558 Eigenvalues --- 0.35581 0.35631 0.35889 0.36121 0.36201 Eigenvalues --- 0.38825 0.41090 0.42004 0.42066 0.42438 Eigenvalues --- 0.42908 0.43526 0.44278 0.45868 0.45930 Eigenvalues --- 0.46635 0.46974 0.47321 0.47555 0.47700 Eigenvalues --- 0.47789 0.48661 0.49913 0.51967 0.52420 Eigenvalues --- 0.53355 0.54774 0.55357 0.57269 0.61610 Eigenvalues --- 0.63097 0.65245 1.25771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.79457885D-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: 0.62419 0.37581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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-0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-1.723821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714685 2.562762 2 9 0 -3.569174 -1.142489 1.732036 3 9 0 -7.010385 -1.112131 -1.438017 4 8 0 -0.873533 0.290035 -1.258590 5 7 0 -2.130537 2.040725 0.730522 6 7 0 1.550230 -1.017787 0.229950 7 7 0 -1.823183 2.743052 -0.382429 8 7 0 -3.484551 3.761618 0.750796 9 7 0 8.660731 0.930178 -1.670596 10 6 0 -1.561268 -0.209904 -0.138846 11 6 0 -0.886745 -1.562356 0.256234 12 6 0 -1.438017 0.801602 1.025488 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940623 15 6 0 0.478386 -1.383439 0.866279 16 6 0 -3.968976 -0.907361 0.461955 17 6 0 -3.519363 -0.242672 -1.770084 18 6 0 2.652128 -0.968654 1.055306 19 6 0 -5.304184 -1.134716 0.170929 20 6 0 -4.851020 -0.456768 -2.113533 21 6 0 -3.121950 2.659749 1.390029 22 6 0 2.404190 -1.316190 2.361079 23 6 0 -5.722445 -0.899765 -1.130597 24 6 0 3.948810 -0.565557 0.491512 25 6 0 -2.665472 3.762669 -0.326789 26 6 0 5.113896 -0.523153 1.273414 27 6 0 4.033598 -0.211556 -0.863667 28 6 0 6.325807 -0.139752 0.723523 29 6 0 5.240563 0.173476 -1.425449 30 6 0 6.396665 0.211825 -0.633140 31 6 0 7.644497 0.607733 -1.204978 32 1 0 -1.527097 -2.012022 1.021029 33 1 0 -0.380006 1.026582 1.182288 34 1 0 -1.859181 0.401388 1.947527 35 1 0 -0.152178 -2.100727 -1.710630 36 1 0 -1.796867 -2.678102 -1.370156 37 1 0 -0.403997 -3.479870 -0.623388 38 1 0 -1.072139 1.245312 -1.315348 39 1 0 -2.815610 0.095392 -2.522221 40 1 0 -5.989096 -1.482380 0.935044 41 1 0 -5.210907 -0.286391 -3.121920 42 1 0 -3.535355 2.283137 2.315304 43 1 0 3.087303 -1.361179 3.197152 44 1 0 -2.679755 4.528939 -1.089840 45 1 0 5.081146 -0.792835 2.323720 46 1 0 3.135032 -0.242760 -1.469262 47 1 0 7.219548 -0.111181 1.337563 48 1 0 5.294125 0.445292 -2.474346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611105 4.273459 6.297555 0.000000 5 N 5.076042 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336676 8.722106 3.130619 4.811768 7 N 5.930804 4.755721 6.548570 2.772506 1.351440 8 N 7.156609 5.002026 6.401237 4.786120 2.189804 9 N 9.352697 12.862520 15.805347 9.564608 11.110812 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017683 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260413 9.980050 4.400988 5.660011 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661239 21 C 5.959397 3.843696 6.111043 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140567 5.872933 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641454 11.141174 5.200950 6.618783 25 C 7.072938 5.395925 6.623954 4.017274 2.090252 26 C 4.702434 8.717202 12.437722 6.551460 7.703896 27 C 4.977162 8.087425 11.095516 4.948484 6.753574 28 C 6.077531 9.996661 13.545176 7.479571 8.732942 29 C 6.294672 9.450552 12.318225 6.117484 7.903667 30 C 6.767082 10.331803 13.496283 7.297471 8.827095 31 C 8.191656 11.723299 14.757296 8.524121 10.067319 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271163 3.895880 7.443253 2.596913 2.072905 34 H 3.416403 2.313886 6.347247 3.356052 2.059650 35 H 4.384917 4.944293 6.934453 2.537801 5.198533 36 H 4.784357 3.888802 5.444046 3.110439 5.176052 37 H 3.821328 4.585817 7.064996 3.851769 5.940621 38 H 5.208349 4.606878 6.390253 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866918 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186143 6.699482 44 H 8.006104 6.396808 7.120200 4.610773 3.131544 45 H 4.433170 8.677579 12.667191 7.033047 7.910481 46 H 4.909698 7.483596 10.182645 4.049303 6.146509 47 H 6.775567 10.845078 14.532609 8.508758 9.613703 48 H 7.118541 9.938449 12.445903 6.288257 8.242705 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961538 2.254290 0.000000 9 N 7.613532 10.717198 12.703861 0.000000 10 C 3.235754 2.974539 4.501497 10.398813 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587851 2.428952 3.609079 10.453235 1.547258 13 C 4.676120 3.424843 4.416673 11.841351 1.535096 14 C 3.026085 5.383555 7.029981 10.099545 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317746 4.702921 12.939623 2.577687 17 C 5.504700 3.703669 4.731848 12.236837 2.548754 18 C 1.377609 5.989344 7.754162 6.865815 4.444593 19 C 6.855665 5.240293 5.255607 14.236357 3.867901 20 C 6.839785 4.733220 5.278863 13.589968 3.844840 21 C 6.057996 2.198941 1.324467 12.295951 3.606674 22 C 2.315168 6.471086 7.940681 7.774631 4.816467 23 C 7.399785 5.388332 5.502391 14.509171 4.332998 24 C 2.454814 6.710183 8.605029 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752094 4.127460 26 C 3.746091 7.844295 9.621107 4.833156 6.830111 27 C 2.830746 6.577475 8.655355 4.833741 5.641621 28 C 4.880645 8.714340 10.557678 3.511186 7.934390 29 C 4.216398 7.588618 9.681861 3.511445 6.933054 30 C 5.073933 8.604409 10.590313 2.591977 7.984414 31 C 6.468494 9.740284 11.731486 1.163402 9.303293 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968536 2.734477 4.159905 9.480674 2.160942 34 H 4.072863 3.303541 3.919839 11.137279 2.194398 35 H 2.799429 5.293257 7.178469 9.319622 2.833946 36 H 4.064486 5.510464 6.986896 11.066676 2.768327 37 H 3.257152 6.387246 7.988576 10.134815 3.502389 38 H 3.792938 1.917715 4.052219 9.744449 1.934181 39 H 5.279599 3.545945 4.959973 11.538134 2.710545 40 H 7.586464 6.078227 5.814311 15.074058 4.730549 41 H 7.581751 5.306507 5.862134 14.000312 4.714281 42 H 6.411550 3.228129 2.153177 12.902031 4.016855 43 H 3.359285 7.332870 8.684295 7.746508 5.836397 44 H 7.099352 2.103221 2.150446 11.911969 4.961052 45 H 4.111185 8.215564 9.827935 5.633539 7.108143 46 H 2.449406 5.888988 8.048763 5.652403 4.881221 47 H 5.847214 9.637219 11.398272 3.494347 8.904620 48 H 4.844643 7.766073 9.922939 3.495020 7.271881 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749062 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586001 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583203 7.054532 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689097 8.337994 6.625878 4.732209 27 C 5.223851 5.876561 7.086677 5.359279 4.123779 28 C 7.366347 7.826513 9.445900 7.697991 5.979922 29 C 6.586735 7.141783 8.356870 6.633989 5.509476 30 C 7.548958 8.030014 9.459888 7.706673 6.310241 31 C 8.923369 9.354391 10.760396 9.011881 7.720622 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608329 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947983 5.465553 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835724 8.595099 6.947561 4.863984 46 H 4.570927 5.312932 6.256286 4.578636 3.716674 47 H 8.305852 8.711143 10.422629 8.681121 6.876337 48 H 7.049105 7.595889 8.616001 6.950711 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827688 4.543822 4.997730 22 C 6.662662 7.301194 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925216 7.809781 1.470284 9.276023 9.177968 25 C 4.912272 4.342233 7.250688 5.585240 5.076684 26 C 9.127139 9.158314 2.511244 10.494088 10.524988 27 C 8.141414 7.607220 2.482763 9.440169 8.975452 28 C 10.326675 10.156577 3.780619 11.685547 11.535634 29 C 9.462881 8.776575 3.762792 10.744836 10.134630 30 C 10.483240 9.991337 4.273867 11.805489 11.364374 31 C 11.829917 11.210455 5.702423 13.137640 12.573646 32 H 2.737812 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116614 35 H 4.551066 3.846276 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636795 4.296990 5.490220 5.579937 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102583 4.405544 5.371466 43 H 7.581447 8.341015 2.220576 8.923361 9.593660 44 H 5.798579 4.892437 7.953248 6.368215 5.533499 45 H 9.240346 9.541000 2.745891 10.611620 10.883477 46 H 7.391768 6.661192 2.670873 8.643274 8.014856 47 H 11.250941 11.180295 4.655777 12.619530 12.558985 48 H 9.811044 8.868306 4.630101 11.037122 10.191559 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078018 8.854796 0.000000 24 C 7.823399 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632893 7.946815 0.000000 26 C 8.830268 3.025629 11.106187 1.403779 9.024826 27 C 8.032771 3.778117 9.783929 1.403216 7.807704 28 C 9.876313 4.409612 12.213753 2.425954 9.857745 29 C 9.167338 4.960031 11.019362 2.426836 8.751843 30 C 10.034419 5.219199 12.180144 2.803776 9.737796 31 C 11.263268 6.624127 13.451885 4.232350 10.817592 32 H 4.950269 4.211287 4.844332 5.688427 6.038176 33 H 3.198226 3.824902 6.132039 4.663767 3.871284 34 H 2.646807 4.614914 5.108097 6.065288 4.137732 35 H 6.410598 4.871276 5.727707 4.901456 6.527716 36 H 6.153627 5.781505 4.316253 6.398551 6.582296 37 H 7.009710 4.634055 5.932966 5.355665 7.593195 38 H 3.677148 5.671179 5.124532 5.635061 3.138956 39 H 4.687800 7.285979 3.372928 7.434837 4.276842 40 H 5.058139 8.515189 2.162733 9.989957 6.336342 41 H 5.779375 9.439993 2.145523 9.850647 5.539574 42 H 1.081145 6.945174 5.175757 8.213038 3.150613 43 H 7.615010 1.080595 9.826188 2.948847 8.471505 44 H 3.136743 8.480618 6.223379 8.508374 1.081491 45 H 8.948905 2.727891 11.342897 2.165832 9.369520 46 H 7.466588 4.044490 8.888265 2.147339 7.141047 47 H 10.706418 5.068265 13.198821 3.408811 10.746646 48 H 9.521950 5.902192 11.179430 3.409985 8.886629 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709023 5.019843 6.821930 6.254509 7.062781 34 H 7.066330 6.557695 8.293675 7.863541 8.651865 35 H 6.254981 4.669800 7.192691 5.859606 7.028244 36 H 7.706550 6.350961 8.763820 7.593417 8.719451 37 H 6.541191 5.516508 7.632878 6.771359 7.738069 38 H 6.935142 5.328699 7.797756 6.403996 7.570768 39 H 8.812860 7.053841 9.703383 8.130863 9.404689 40 H 11.149486 10.261810 12.389682 11.593922 12.599071 41 H 11.223929 9.516627 12.161608 10.598242 11.881833 42 H 9.152614 8.580116 10.278457 9.770396 10.565447 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583820 8.221470 10.304616 9.045117 10.061185 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382549 3.251913 0.000000 34 H 10.015027 2.606382 1.778881 0.000000 35 H 8.269194 3.059450 4.266256 4.749374 0.000000 36 H 9.998167 2.496839 4.716689 4.527048 1.776031 37 H 9.045717 2.473871 4.854807 4.877635 1.774132 38 H 8.740620 4.034336 2.600976 3.460924 3.492642 39 H 10.555162 4.319269 4.530195 4.581161 3.546193 40 H 13.957905 4.494146 6.149626 4.650795 6.438288 41 H 13.028259 5.806229 6.602099 6.116077 5.556464 42 H 11.840120 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667259 5.397769 5.926845 44 H 11.044424 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868332 7.052363 6.736040 46 H 4.596570 5.573804 4.582297 6.085355 3.783656 47 H 2.676179 8.956405 7.685821 9.113622 8.221443 48 H 2.676178 8.048920 6.775296 8.409796 6.060337 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412166 0.000000 40 H 4.931377 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420191 7.187041 4.508452 5.357789 4.701604 43 H 6.815402 5.592366 6.667639 8.347287 9.354829 44 H 7.266328 8.338925 3.662990 4.661170 7.154568 45 H 8.031564 6.781770 7.433692 9.307569 11.178289 46 H 5.501304 4.870228 4.465237 6.052537 9.516673 47 H 9.757898 8.562233 8.810794 10.753836 13.285725 48 H 7.826685 7.162509 6.520171 8.117421 11.943656 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610406 0.000000 44 H 5.807192 4.167815 9.291434 0.000000 45 H 11.654949 9.149085 2.249735 10.010258 0.000000 46 H 8.508107 8.074476 4.798808 7.531589 4.298448 47 H 13.207343 11.061495 4.700640 11.199072 2.451514 48 H 10.550375 10.211666 6.348172 9.065087 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120967544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003184 -0.000001985 2 9 0.000000274 -0.000002313 -0.000000822 3 9 -0.000000311 0.000001392 -0.000000250 4 8 -0.000000207 0.000001536 0.000000618 5 7 -0.000000012 -0.000000848 0.000002798 6 7 0.000000228 -0.000000222 -0.000001272 7 7 -0.000000327 0.000000200 0.000004061 8 7 -0.000000256 -0.000000903 0.000005331 9 7 -0.000000337 0.000002428 -0.000000004 10 6 -0.000000201 0.000000067 0.000000147 11 6 -0.000000015 -0.000000356 -0.000001711 12 6 0.000000047 -0.000001229 0.000001327 13 6 -0.000000231 0.000000355 -0.000000084 14 6 -0.000000035 0.000001083 -0.000002872 15 6 0.000000289 -0.000001046 -0.000001735 16 6 0.000000328 -0.000000696 -0.000000578 17 6 -0.000000046 0.000001961 0.000000642 18 6 0.000000097 -0.000001195 -0.000001583 19 6 0.000000155 -0.000000505 -0.000000345 20 6 -0.000000220 0.000002388 0.000000165 21 6 0.000000374 -0.000002257 0.000003857 22 6 0.000000469 -0.000002784 -0.000001936 23 6 -0.000000123 0.000001091 -0.000000112 24 6 0.000000094 -0.000000456 -0.000001137 25 6 -0.000000035 0.000000201 0.000004925 26 6 0.000000091 -0.000001349 -0.000001335 27 6 -0.000000153 0.000001185 -0.000000647 28 6 0.000000087 -0.000000667 -0.000000763 29 6 -0.000000428 0.000001945 -0.000000564 30 6 -0.000000201 0.000001025 -0.000000527 31 6 0.000000115 0.000001918 -0.000000418 32 1 0.000000280 -0.000001361 -0.000002135 33 1 0.000000107 -0.000001513 0.000001442 34 1 0.000000310 -0.000002495 0.000000851 35 1 -0.000000152 0.000002070 -0.000002442 36 1 -0.000000052 0.000001580 -0.000002900 37 1 0.000000077 0.000000712 -0.000004103 38 1 -0.000000221 0.000001511 0.000001775 39 1 -0.000000431 0.000002933 0.000000643 40 1 0.000000174 -0.000001464 -0.000000818 41 1 -0.000000485 0.000003570 0.000000506 42 1 0.000000207 -0.000002999 0.000003456 43 1 0.000000512 -0.000003819 -0.000002014 44 1 -0.000000406 0.000001237 0.000006075 45 1 0.000000412 -0.000002610 -0.000001625 46 1 -0.000000167 0.000001917 -0.000000645 47 1 0.000000240 -0.000001299 -0.000001094 48 1 -0.000000352 0.000003266 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000059 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 99 DE= 4.55D-13 DEPred=-1.72D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00211 0.00281 0.00325 0.00455 Eigenvalues --- 0.00545 0.00988 0.01214 0.01407 0.01497 Eigenvalues --- 0.01801 0.01841 0.01933 0.02063 0.02064 Eigenvalues --- 0.02129 0.02132 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02456 Eigenvalues --- 0.02506 0.02756 0.02970 0.03759 0.03865 Eigenvalues --- 0.04793 0.04909 0.05272 0.05591 0.05639 Eigenvalues --- 0.05678 0.05915 0.06101 0.06399 0.06764 Eigenvalues --- 0.07329 0.08024 0.08831 0.09359 0.12363 Eigenvalues --- 0.13826 0.14698 0.15256 0.15932 0.15999 Eigenvalues --- 0.16003 0.16006 0.16010 0.16024 0.16039 Eigenvalues --- 0.16060 0.16116 0.16293 0.16527 0.17443 Eigenvalues --- 0.18156 0.18538 0.19893 0.21284 0.21981 Eigenvalues --- 0.22481 0.22780 0.23247 0.23759 0.24067 Eigenvalues --- 0.24155 0.24405 0.24763 0.24964 0.25016 Eigenvalues --- 0.25369 0.25809 0.25886 0.26452 0.26739 Eigenvalues --- 0.28186 0.28670 0.29365 0.30647 0.31625 Eigenvalues --- 0.32533 0.33140 0.33934 0.34442 0.34473 Eigenvalues --- 0.34540 0.34545 0.34798 0.35012 0.35313 Eigenvalues --- 0.35401 0.35416 0.35473 0.35509 0.35533 Eigenvalues --- 0.35596 0.35634 0.35901 0.36114 0.36264 Eigenvalues --- 0.38781 0.41180 0.41848 0.42038 0.42483 Eigenvalues --- 0.42828 0.43563 0.44194 0.45658 0.45953 Eigenvalues --- 0.46653 0.47035 0.47337 0.47534 0.47684 Eigenvalues --- 0.47746 0.48680 0.49843 0.52043 0.52468 Eigenvalues --- 0.53393 0.54691 0.55484 0.57261 0.61734 Eigenvalues --- 0.62976 0.65550 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.46072609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31797 0.68203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 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1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92783 -0.00000 0.00000 -0.00000 0.00000 1.92783 D64 -1.24510 -0.00000 0.00000 -0.00000 0.00000 -1.24510 D65 -2.17213 -0.00000 0.00000 -0.00000 0.00000 -2.17213 D66 0.93813 0.00000 0.00000 -0.00000 0.00000 0.93813 D67 -0.10990 -0.00000 0.00000 -0.00000 0.00000 -0.10990 D68 3.00036 0.00000 0.00000 -0.00000 0.00000 3.00036 D69 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11760 -0.00000 -0.00001 0.00000 -0.00001 -3.11761 D90 0.02434 -0.00000 -0.00001 0.00000 -0.00001 0.02434 D91 0.02313 -0.00000 -0.00001 0.00000 -0.00001 0.02312 D92 -3.11811 -0.00000 -0.00001 0.00000 -0.00001 -3.11812 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13959 0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000004 0.000004 YES Predicted change in Energy=-3.199148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714688 2.562760 2 9 0 -3.569172 -1.142489 1.732036 3 9 0 -7.010386 -1.112130 -1.438014 4 8 0 -0.873534 0.290034 -1.258592 5 7 0 -2.130536 2.040724 0.730522 6 7 0 1.550230 -1.017787 0.229949 7 7 0 -1.823183 2.743051 -0.382429 8 7 0 -3.484548 3.761619 0.750799 9 7 0 8.660732 0.930180 -1.670593 10 6 0 -1.561268 -0.209905 -0.138848 11 6 0 -0.886746 -1.562357 0.256232 12 6 0 -1.438016 0.801601 1.025486 13 6 0 -3.038200 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940625 15 6 0 0.478386 -1.383440 0.866277 16 6 0 -3.968976 -0.907360 0.461955 17 6 0 -3.519365 -0.242671 -1.770084 18 6 0 2.652127 -0.968655 1.055305 19 6 0 -5.304184 -1.134716 0.170931 20 6 0 -4.851022 -0.456767 -2.113531 21 6 0 -3.121946 2.659750 1.390031 22 6 0 2.404189 -1.316192 2.361078 23 6 0 -5.722446 -0.899764 -1.130595 24 6 0 3.948809 -0.565557 0.491512 25 6 0 -2.665471 3.762669 -0.326788 26 6 0 5.113894 -0.523147 1.273416 27 6 0 4.033600 -0.211562 -0.863668 28 6 0 6.325805 -0.139746 0.723525 29 6 0 5.240565 0.173471 -1.425449 30 6 0 6.396665 0.211826 -0.633139 31 6 0 7.644497 0.607734 -1.204975 32 1 0 -1.527097 -2.012024 1.021027 33 1 0 -0.380005 1.026581 1.182286 34 1 0 -1.859179 0.401387 1.947526 35 1 0 -0.152178 -2.100726 -1.710632 36 1 0 -1.796867 -2.678102 -1.370159 37 1 0 -0.403998 -3.479870 -0.623391 38 1 0 -1.072140 1.245311 -1.315350 39 1 0 -2.815612 0.095392 -2.522221 40 1 0 -5.989095 -1.482379 0.935046 41 1 0 -5.210910 -0.286390 -3.121919 42 1 0 -3.535350 2.283138 2.315307 43 1 0 3.087302 -1.361182 3.197151 44 1 0 -2.679755 4.528939 -1.089840 45 1 0 5.081142 -0.792824 2.323723 46 1 0 3.135035 -0.242769 -1.469265 47 1 0 7.219545 -0.111170 1.337568 48 1 0 5.294128 0.445283 -2.474347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611106 4.273458 6.297556 0.000000 5 N 5.076042 3.633945 6.201289 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130620 4.811767 7 N 5.930805 4.755720 6.548569 2.772505 1.351440 8 N 7.156608 5.002026 6.401239 4.786120 2.189804 9 N 9.352698 12.862519 15.805349 9.564610 11.110811 10 C 3.861585 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616213 3.612957 2.746966 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660010 19 C 6.536683 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843696 6.111046 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140568 5.872932 23 C 7.497775 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641453 11.141175 5.200951 6.618781 25 C 7.072938 5.395925 6.623954 4.017274 2.090252 26 C 4.702434 8.717199 12.437722 6.551460 7.703891 27 C 4.977162 8.087425 11.095518 4.948487 6.753576 28 C 6.077531 9.996658 13.545176 7.479571 8.732938 29 C 6.294672 9.450552 12.318227 6.117486 7.903668 30 C 6.767082 10.331802 13.496284 7.297472 8.827094 31 C 8.191656 11.723298 14.757298 8.524123 10.067317 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271163 3.895880 7.443253 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934455 2.537801 5.198533 36 H 4.784357 3.888803 5.444048 3.110438 5.176052 37 H 3.821328 4.585817 7.064996 3.851769 5.940621 38 H 5.208350 4.606878 6.390253 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453941 42 H 5.866917 3.475093 6.139311 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186144 6.699482 44 H 8.006104 6.396807 7.120200 4.610773 3.131544 45 H 4.433170 8.677575 12.667189 7.033046 7.910473 46 H 4.909698 7.483597 10.182649 4.049307 6.146514 47 H 6.775566 10.845075 14.532609 8.508757 9.613697 48 H 7.118541 9.938450 12.445907 6.288261 8.242709 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961537 2.254290 0.000000 9 N 7.613532 10.717198 12.703858 0.000000 10 C 3.235754 2.974539 4.501497 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587850 2.428952 3.609079 10.453234 1.547258 13 C 4.676120 3.424842 4.416674 11.841352 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317745 4.702922 12.939623 2.577686 17 C 5.504700 3.703668 4.731850 12.236839 2.548754 18 C 1.377609 5.989344 7.754160 6.865815 4.444593 19 C 6.855665 5.240292 5.255608 14.236358 3.867901 20 C 6.839786 4.733219 5.278865 13.589971 3.844840 21 C 6.057995 2.198941 1.324467 12.295948 3.606675 22 C 2.315168 6.471087 7.940680 7.774631 4.816467 23 C 7.399786 5.388331 5.502393 14.509173 4.332998 24 C 2.454814 6.710183 8.605027 5.395752 5.557409 25 C 6.398035 1.323694 1.353544 11.752093 4.127460 26 C 3.746091 7.844292 9.621100 4.833157 6.830110 27 C 2.830746 6.577479 8.655358 4.833741 5.641623 28 C 4.880645 8.714337 10.557672 3.511186 7.934389 29 C 4.216398 7.588621 9.681862 3.511445 6.933055 30 C 5.073933 8.604409 10.590311 2.591977 7.984414 31 C 6.468495 9.740284 11.731483 1.163402 9.303294 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159905 9.480672 2.160942 34 H 4.072861 3.303540 3.919839 11.137277 2.194398 35 H 2.799429 5.293256 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986898 11.066677 2.768327 37 H 3.257153 6.387245 7.988577 10.134816 3.502390 38 H 3.792939 1.917715 4.052220 9.744450 1.934181 39 H 5.279600 3.545944 4.959975 11.538137 2.710545 40 H 7.586464 6.078226 5.814312 15.074058 4.730549 41 H 7.581752 5.306506 5.862137 14.000315 4.714281 42 H 6.411548 3.228129 2.153177 12.902027 4.016856 43 H 3.359285 7.332870 8.684293 7.746508 5.836397 44 H 7.099351 2.103222 2.150447 11.911968 4.961052 45 H 4.111185 8.215558 9.827925 5.633539 7.108141 46 H 2.449406 5.888995 8.048770 5.652404 4.881225 47 H 5.847214 9.637214 11.398263 3.494347 8.904619 48 H 4.844643 7.766078 9.922943 3.495020 7.271883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505906 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438909 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.586000 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583202 7.054532 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689092 8.337993 6.625880 4.732209 27 C 5.223851 5.876562 7.086679 5.359278 4.123779 28 C 7.366348 7.826509 9.445900 7.697992 5.979922 29 C 6.586736 7.141784 8.356872 6.633988 5.509476 30 C 7.548958 8.030012 9.459888 7.706674 6.310241 31 C 8.923370 9.354389 10.760397 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289489 6.982584 45 H 6.362577 6.835718 8.595097 6.947564 4.863984 46 H 4.570927 5.312936 6.256289 4.578633 3.716674 47 H 8.305852 8.711138 10.422628 8.681124 6.876337 48 H 7.049105 7.595891 8.616003 6.950710 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781939 4.309097 6.827686 4.543824 4.997732 22 C 6.662661 7.301194 1.373789 8.015529 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912272 4.342233 7.250687 5.585240 5.076684 26 C 9.127137 9.158314 2.511244 10.494086 10.524988 27 C 8.141415 7.607222 2.482763 9.440170 8.975455 28 C 10.326673 10.156577 3.780619 11.685546 11.535634 29 C 9.462882 8.776578 3.762792 10.744837 10.134633 30 C 10.483240 9.991339 4.273867 11.805489 11.364376 31 C 11.829917 11.210457 5.702423 13.137641 12.573648 32 H 2.737812 3.858761 4.307634 3.969725 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169408 5.116614 35 H 4.551067 3.846278 4.098307 5.569257 4.994403 36 H 3.348168 3.009694 5.347769 4.130166 3.848999 37 H 4.528229 4.636796 4.296990 5.490221 5.579937 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803164 7.102579 4.405547 5.371469 43 H 7.581445 8.341015 2.220576 8.923359 9.593659 44 H 5.798578 4.892437 7.953248 6.368215 5.533499 45 H 9.240344 9.540998 2.745891 10.611617 10.883476 46 H 7.391770 6.661196 2.670873 8.643277 8.014860 47 H 11.250939 11.180294 4.655777 12.619528 12.558985 48 H 9.811046 8.868310 4.630101 11.037125 10.191563 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078021 8.854795 0.000000 24 C 7.823396 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632893 7.946814 0.000000 26 C 8.830261 3.025629 11.106187 1.403779 9.024821 27 C 8.032772 3.778117 9.783931 1.403216 7.807708 28 C 9.876306 4.409612 12.213753 2.425954 9.857741 29 C 9.167339 4.960031 11.019364 2.426836 8.751846 30 C 10.034416 5.219198 12.180146 2.803776 9.737795 31 C 11.263265 6.624127 13.451887 4.232350 10.817591 32 H 4.950270 4.211286 4.844332 5.688427 6.038176 33 H 3.198225 3.824901 6.132039 4.663765 3.871284 34 H 2.646806 4.614912 5.108097 6.065286 4.137732 35 H 6.410598 4.871276 5.727708 4.901457 6.527716 36 H 6.153629 5.781505 4.316254 6.398551 6.582296 37 H 7.009711 4.634056 5.932967 5.355666 7.593195 38 H 3.677149 5.671180 5.124532 5.635062 3.138956 39 H 4.687802 7.285979 3.372928 7.434839 4.276843 40 H 5.058141 8.515187 2.162733 9.989957 6.336342 41 H 5.779377 9.439993 2.145523 9.850648 5.539575 42 H 1.081145 6.945171 5.175760 8.213034 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223379 8.508374 1.081491 45 H 8.948895 2.727891 11.342896 2.165832 9.369512 46 H 7.466593 4.044490 8.888269 2.147339 7.141055 47 H 10.706409 5.068264 13.198820 3.408811 10.746639 48 H 9.521953 5.902192 11.179433 3.409985 8.886635 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709018 5.019843 6.821926 6.254509 7.062779 34 H 7.066325 6.557695 8.293671 7.863541 8.651863 35 H 6.254983 4.669799 7.192693 5.859606 7.028245 36 H 7.706552 6.350960 8.763822 7.593416 8.719452 37 H 6.541194 5.516507 7.632880 6.771358 7.738070 38 H 6.935140 5.328703 7.797756 6.403999 7.570769 39 H 8.812861 7.053844 9.703384 8.130866 9.404692 40 H 11.149484 10.261811 12.389680 11.593923 12.599071 41 H 11.223930 9.516630 12.161609 10.598245 11.881836 42 H 9.152606 8.580116 10.278449 9.770395 10.565443 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583816 8.221474 10.304612 9.045121 10.061185 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382546 3.251914 0.000000 34 H 10.015024 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749374 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045718 2.473871 4.854806 4.877635 1.774132 38 H 8.740621 4.034337 2.600976 3.460924 3.492642 39 H 10.555165 4.319268 4.530195 4.581161 3.546194 40 H 13.957905 4.494145 6.149626 4.650795 6.438289 41 H 13.028262 5.806228 6.602099 6.116078 5.556466 42 H 11.840116 4.914942 3.580345 2.546723 6.846335 43 H 6.635011 5.143130 4.667259 5.397767 5.926845 44 H 11.044424 6.969116 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868326 7.052357 6.736043 46 H 4.596570 5.573804 4.582301 6.085358 3.783653 47 H 2.676179 8.956405 7.685815 9.113616 8.221445 48 H 2.676178 8.048920 6.775298 8.409798 6.060336 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171334 4.712105 2.412166 0.000000 40 H 4.931379 6.132863 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420193 7.187042 4.508453 5.357791 4.701607 43 H 6.815402 5.592366 6.667640 8.347288 9.354827 44 H 7.266327 8.338925 3.662990 4.661171 7.154568 45 H 8.031566 6.781774 7.433689 9.307568 11.178286 46 H 5.501302 4.870224 4.465243 6.052542 9.516675 47 H 9.757900 8.562237 8.810792 10.753837 13.285722 48 H 7.826684 7.162507 6.520176 8.117425 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807192 4.167815 9.291435 0.000000 45 H 11.654949 9.149074 2.249735 10.010250 0.000000 46 H 8.508112 8.074480 4.798808 7.531597 4.298448 47 H 13.207344 11.061485 4.700640 11.199066 2.451514 48 H 10.550380 10.211668 6.348172 9.065094 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120926932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000467 -0.000003135 -0.000002118 2 9 0.000000310 -0.000002328 -0.000000743 3 9 -0.000000145 0.000001415 -0.000000209 4 8 -0.000000196 0.000001471 0.000000585 5 7 0.000000008 -0.000001033 0.000002954 6 7 0.000000053 -0.000000247 -0.000001360 7 7 -0.000000152 0.000000385 0.000003723 8 7 -0.000000037 -0.000001142 0.000005247 9 7 -0.000000251 0.000002449 -0.000000046 10 6 -0.000000004 0.000000070 0.000000090 11 6 0.000000110 -0.000000389 -0.000001665 12 6 0.000000119 -0.000001365 0.000001311 13 6 -0.000000032 0.000000430 -0.000000002 14 6 -0.000000019 0.000001094 -0.000002857 15 6 0.000000174 -0.000001067 -0.000001677 16 6 0.000000089 -0.000000784 -0.000000399 17 6 -0.000000258 0.000001989 0.000000325 18 6 0.000000191 -0.000001203 -0.000001456 19 6 0.000000075 -0.000000488 -0.000000492 20 6 -0.000000302 0.000002343 0.000000273 21 6 0.000000034 -0.000001845 0.000003851 22 6 0.000000414 -0.000002820 -0.000001832 23 6 -0.000000125 0.000001099 -0.000000148 24 6 0.000000113 -0.000000440 -0.000001166 25 6 -0.000000264 0.000000264 0.000005169 26 6 0.000000266 -0.000001343 -0.000001292 27 6 -0.000000083 0.000001251 -0.000000783 28 6 0.000000135 -0.000000586 -0.000001126 29 6 -0.000000100 0.000001987 -0.000000380 30 6 -0.000000039 0.000001075 -0.000000606 31 6 -0.000000461 0.000001740 -0.000000154 32 1 0.000000246 -0.000001353 -0.000002131 33 1 0.000000133 -0.000001500 0.000001431 34 1 0.000000264 -0.000002509 0.000000893 35 1 -0.000000156 0.000002074 -0.000002445 36 1 -0.000000083 0.000001575 -0.000002914 37 1 0.000000068 0.000000727 -0.000004103 38 1 -0.000000268 0.000001544 0.000001819 39 1 -0.000000377 0.000002951 0.000000643 40 1 0.000000208 -0.000001456 -0.000000825 41 1 -0.000000451 0.000003569 0.000000543 42 1 0.000000233 -0.000003039 0.000003445 43 1 0.000000539 -0.000003811 -0.000002016 44 1 -0.000000371 0.000001175 0.000006093 45 1 0.000000376 -0.000002646 -0.000001602 46 1 -0.000000225 0.000001928 -0.000000651 47 1 0.000000175 -0.000001334 -0.000001100 48 1 -0.000000401 0.000003260 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000022 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 100 DE= -3.14D-11 DEPred=-3.20D-12 R= 9.81D+00 Trust test= 9.81D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00214 0.00315 0.00342 0.00469 Eigenvalues --- 0.00545 0.00987 0.01220 0.01402 0.01498 Eigenvalues --- 0.01801 0.01844 0.01931 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02458 Eigenvalues --- 0.02506 0.02757 0.02970 0.03806 0.03848 Eigenvalues --- 0.04788 0.04904 0.05273 0.05593 0.05639 Eigenvalues --- 0.05677 0.05895 0.06106 0.06411 0.06770 Eigenvalues --- 0.07317 0.07974 0.08865 0.09363 0.12356 Eigenvalues --- 0.13965 0.14834 0.15432 0.15935 0.15999 Eigenvalues --- 0.16003 0.16005 0.16010 0.16023 0.16040 Eigenvalues --- 0.16060 0.16116 0.16321 0.16524 0.17442 Eigenvalues --- 0.18171 0.18497 0.19897 0.21385 0.22090 Eigenvalues --- 0.22510 0.22796 0.23180 0.23707 0.24048 Eigenvalues --- 0.24151 0.24412 0.24764 0.24965 0.25021 Eigenvalues --- 0.25366 0.25790 0.25891 0.26519 0.26696 Eigenvalues --- 0.28200 0.28677 0.29341 0.31053 0.31683 Eigenvalues --- 0.32535 0.32998 0.33926 0.34443 0.34471 Eigenvalues --- 0.34540 0.34551 0.34798 0.34946 0.35335 Eigenvalues --- 0.35401 0.35428 0.35470 0.35500 0.35551 Eigenvalues --- 0.35584 0.35635 0.35886 0.36123 0.36199 Eigenvalues --- 0.38793 0.41134 0.41987 0.42099 0.42426 Eigenvalues --- 0.42948 0.43544 0.44241 0.45857 0.45963 Eigenvalues --- 0.46650 0.46973 0.47323 0.47553 0.47701 Eigenvalues --- 0.47757 0.48677 0.49925 0.51959 0.52469 Eigenvalues --- 0.53355 0.54801 0.55409 0.57273 0.61635 Eigenvalues --- 0.63084 0.65284 1.25870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.34774451D-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: 0.92371 0.07629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.886128D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714680 2.562763 2 9 0 -3.569174 -1.142492 1.732035 3 9 0 -7.010383 -1.112133 -1.438021 4 8 0 -0.873534 0.290038 -1.258588 5 7 0 -2.130540 2.040725 0.730525 6 7 0 1.550231 -1.017786 0.229949 7 7 0 -1.823185 2.743054 -0.382424 8 7 0 -3.484556 3.761617 0.750800 9 7 0 8.660734 0.930169 -1.670599 10 6 0 -1.561268 -0.209903 -0.138845 11 6 0 -0.886745 -1.562355 0.256234 12 6 0 -1.438020 0.801602 1.025490 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805342 -2.513854 -0.940624 15 6 0 0.478387 -1.383436 0.866279 16 6 0 -3.968977 -0.907362 0.461953 17 6 0 -3.519363 -0.242670 -1.770084 18 6 0 2.652128 -0.968652 1.055306 19 6 0 -5.304184 -1.134719 0.170927 20 6 0 -4.851019 -0.456767 -2.113534 21 6 0 -3.121954 2.659747 1.390031 22 6 0 2.404190 -1.316186 2.361079 23 6 0 -5.722444 -0.899766 -1.130600 24 6 0 3.948811 -0.565557 0.491511 25 6 0 -2.665476 3.762670 -0.326784 26 6 0 5.113896 -0.523147 1.273414 27 6 0 4.033601 -0.211563 -0.863669 28 6 0 6.325807 -0.139749 0.723523 29 6 0 5.240566 0.173467 -1.425452 30 6 0 6.396667 0.211821 -0.633142 31 6 0 7.644499 0.607726 -1.204980 32 1 0 -1.527096 -2.012022 1.021029 33 1 0 -0.380009 1.026583 1.182291 34 1 0 -1.859184 0.401387 1.947528 35 1 0 -0.152177 -2.100723 -1.710631 36 1 0 -1.796865 -2.678100 -1.370157 37 1 0 -0.403995 -3.479867 -0.623389 38 1 0 -1.072140 1.245315 -1.315345 39 1 0 -2.815609 0.095396 -2.522220 40 1 0 -5.989095 -1.482385 0.935040 41 1 0 -5.210906 -0.286389 -3.121922 42 1 0 -3.535360 2.283133 2.315305 43 1 0 3.087303 -1.361174 3.197152 44 1 0 -2.679759 4.528941 -1.089834 45 1 0 5.081144 -0.792823 2.323722 46 1 0 3.135036 -0.242771 -1.469266 47 1 0 7.219548 -0.111173 1.337564 48 1 0 5.294130 0.445277 -2.474350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611103 4.273458 6.297555 0.000000 5 N 5.076040 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336677 8.722106 3.130620 4.811771 7 N 5.930801 4.755721 6.548571 2.772506 1.351440 8 N 7.156606 5.002026 6.401237 4.786119 2.189804 9 N 9.352697 12.862523 15.805348 9.564611 11.110820 10 C 3.861584 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660013 19 C 6.536685 2.333962 2.345280 4.868686 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661238 21 C 5.959394 3.843696 6.111043 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140566 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641456 11.141175 5.200951 6.618786 25 C 7.072935 5.395926 6.623954 4.017274 2.090252 26 C 4.702434 8.717203 12.437722 6.551459 7.703896 27 C 4.977162 8.087428 11.095517 4.948488 6.753584 28 C 6.077531 9.996662 13.545176 7.479571 8.732945 29 C 6.294672 9.450556 12.318226 6.117487 7.903676 30 C 6.767082 10.331806 13.496284 7.297473 8.827102 31 C 8.191656 11.723301 14.757297 8.524123 10.067326 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271160 3.895880 7.443253 2.596913 2.072905 34 H 3.416401 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944292 6.934451 2.537801 5.198534 36 H 4.784358 3.888800 5.444045 3.110440 5.176052 37 H 3.821330 4.585816 7.064995 3.851770 5.940621 38 H 5.208346 4.606878 6.390254 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866917 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186142 6.699481 44 H 8.006101 6.396808 7.120201 4.610773 3.131544 45 H 4.433169 8.677579 12.667190 7.033045 7.910478 46 H 4.909698 7.483599 10.182647 4.049309 6.146521 47 H 6.775566 10.845079 14.532609 8.508757 9.613704 48 H 7.118541 9.938453 12.445905 6.288263 8.242718 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961541 2.254290 0.000000 9 N 7.613532 10.717206 12.703872 0.000000 10 C 3.235755 2.974539 4.501497 10.398816 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587854 2.428952 3.609079 10.453241 1.547258 13 C 4.676121 3.424844 4.416672 11.841353 1.535096 14 C 3.026084 5.383556 7.029981 10.099543 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525185 4.317746 4.702921 12.939625 2.577686 17 C 5.504700 3.703669 4.731847 12.236838 2.548754 18 C 1.377609 5.989345 7.754164 6.865815 4.444593 19 C 6.855666 5.240293 5.255607 14.236359 3.867901 20 C 6.839785 4.733220 5.278862 13.589969 3.844840 21 C 6.057999 2.198941 1.324467 12.295961 3.606674 22 C 2.315168 6.471085 7.940681 7.774630 4.816466 23 C 7.399785 5.388333 5.502390 14.509172 4.332998 24 C 2.454814 6.710186 8.605034 5.395752 5.557410 25 C 6.398038 1.323694 1.353544 11.752103 4.127460 26 C 3.746091 7.844295 9.621108 4.833156 6.830111 27 C 2.830746 6.577484 8.655366 4.833741 5.641625 28 C 4.880645 8.714342 10.557681 3.511186 7.934391 29 C 4.216398 7.588628 9.681873 3.511445 6.933058 30 C 5.073933 8.604415 10.590322 2.591977 7.984417 31 C 6.468494 9.740291 11.731495 1.163402 9.303296 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968539 2.734477 4.159905 9.480681 2.160942 34 H 4.072866 3.303540 3.919839 11.137285 2.194398 35 H 2.799428 5.293258 7.178469 9.319620 2.833946 36 H 4.064485 5.510465 6.986896 11.066674 2.768327 37 H 3.257151 6.387246 7.988576 10.134811 3.502390 38 H 3.792939 1.917715 4.052219 9.744453 1.934181 39 H 5.279599 3.545945 4.959972 11.538135 2.710545 40 H 7.586464 6.078228 5.814311 15.074060 4.730549 41 H 7.581751 5.306508 5.862133 14.000312 4.714281 42 H 6.411553 3.228129 2.153177 12.902041 4.016855 43 H 3.359285 7.332868 8.684294 7.746508 5.836396 44 H 7.099354 2.103221 2.150446 11.911979 4.961052 45 H 4.111185 8.215559 9.827931 5.633539 7.108142 46 H 2.449406 5.889001 8.048777 5.652403 4.881227 47 H 5.847214 9.637219 11.398273 3.494347 8.904620 48 H 4.844643 7.766087 9.922955 3.495020 7.271886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834990 5.829537 20 C 4.749062 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586001 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689098 8.337994 6.625878 4.732209 27 C 5.223851 5.876568 7.086680 5.359276 4.123779 28 C 7.366348 7.826515 9.445901 7.697990 5.979922 29 C 6.586736 7.141791 8.356873 6.633986 5.509476 30 C 7.548958 8.030019 9.459889 7.706671 6.310241 31 C 8.923369 9.354396 10.760398 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947983 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835722 8.595098 6.947563 4.863984 46 H 4.570927 5.312943 6.256290 4.578631 3.716675 47 H 8.305852 8.711143 10.422629 8.681122 6.876337 48 H 7.049105 7.595899 8.616004 6.950707 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827690 4.543822 4.997729 22 C 6.662662 7.301194 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809781 1.470284 9.276024 9.177968 25 C 4.912272 4.342232 7.250689 5.585241 5.076684 26 C 9.127139 9.158314 2.511244 10.494088 10.524987 27 C 8.141416 7.607221 2.482763 9.440171 8.975453 28 C 10.326675 10.156576 3.780619 11.685548 11.535634 29 C 9.462884 8.776577 3.762792 10.744838 10.134631 30 C 10.483242 9.991338 4.273867 11.805490 11.364374 31 C 11.829919 11.210456 5.702423 13.137642 12.573647 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893265 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846276 4.098307 5.569254 4.994401 36 H 3.348165 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636795 4.296989 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803160 7.102585 4.405543 5.371464 43 H 7.581447 8.341015 2.220576 8.923361 9.593659 44 H 5.798579 4.892438 7.953249 6.368216 5.533499 45 H 9.240346 9.540998 2.745891 10.611619 10.883476 46 H 7.391771 6.661195 2.670873 8.643277 8.014858 47 H 11.250942 11.180294 4.655777 12.619530 12.558985 48 H 9.811047 8.868309 4.630101 11.037125 10.191561 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078018 8.854796 0.000000 24 C 7.823404 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632893 7.946819 0.000000 26 C 8.830269 3.025629 11.106187 1.403779 9.024826 27 C 8.032781 3.778117 9.783930 1.403216 7.807714 28 C 9.876316 4.409612 12.213753 2.425954 9.857748 29 C 9.167349 4.960031 11.019363 2.426836 8.751854 30 C 10.034427 5.219198 12.180145 2.803776 9.737803 31 C 11.263277 6.624126 13.451886 4.232350 10.817601 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824901 6.132039 4.663771 3.871284 34 H 2.646807 4.614915 5.108097 6.065292 4.137732 35 H 6.410597 4.871276 5.727705 4.901455 6.527716 36 H 6.153626 5.781505 4.316252 6.398550 6.582297 37 H 7.009710 4.634056 5.932966 5.355663 7.593195 38 H 3.677148 5.671177 5.124532 5.635063 3.138956 39 H 4.687799 7.285978 3.372928 7.434837 4.276842 40 H 5.058139 8.515189 2.162733 9.989958 6.336343 41 H 5.779374 9.439993 2.145523 9.850646 5.539574 42 H 1.081145 6.945175 5.175755 8.213043 3.150613 43 H 7.615010 1.080595 9.826188 2.948847 8.471503 44 H 3.136743 8.480616 6.223380 8.508378 1.081491 45 H 8.948902 2.727891 11.342897 2.165832 9.369515 46 H 7.466600 4.044490 8.888267 2.147339 7.141061 47 H 10.706420 5.068264 13.198821 3.408811 10.746646 48 H 9.521964 5.902192 11.179432 3.409985 8.886645 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078490 7.520830 8.394508 33 H 5.709024 5.019852 6.821933 6.254518 7.062787 34 H 7.066331 6.557702 8.293678 7.863549 8.651870 35 H 6.254982 4.669797 7.192691 5.859603 7.028242 36 H 7.706550 6.350958 8.763820 7.593414 8.719450 37 H 6.541191 5.516503 7.632877 6.771353 7.738065 38 H 6.935141 5.328705 7.797757 6.404002 7.570772 39 H 8.812859 7.053842 9.703383 8.130865 9.404690 40 H 11.149487 10.261812 12.389683 11.593924 12.599072 41 H 11.223928 9.516628 12.161607 10.598243 11.881834 42 H 9.152616 8.580126 10.278461 9.770407 10.565455 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583819 8.221480 10.304618 9.045129 10.061193 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382555 3.251912 0.000000 34 H 10.015032 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045713 2.473871 4.854807 4.877635 1.774132 38 H 8.740624 4.034336 2.600976 3.460924 3.492643 39 H 10.555163 4.319269 4.530194 4.581160 3.546193 40 H 13.957906 4.494146 6.149626 4.650796 6.438286 41 H 13.028259 5.806230 6.602099 6.116077 5.556463 42 H 11.840129 4.914940 3.580347 2.546723 6.846333 43 H 6.635011 5.143131 4.667258 5.397769 5.926845 44 H 11.044433 6.969116 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868330 7.052362 6.736042 46 H 4.596569 5.573804 4.582309 6.085364 3.783651 47 H 2.676179 8.956405 7.685822 9.113624 8.221443 48 H 2.676178 8.048920 6.775307 8.409805 6.060333 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300573 42 H 6.420189 7.187040 4.508452 5.357787 4.701603 43 H 6.815402 5.592366 6.667637 8.347286 9.354830 44 H 7.266328 8.338926 3.662990 4.661170 7.154569 45 H 8.031565 6.781772 7.433689 9.307567 11.178289 46 H 5.501300 4.870220 4.465246 6.052541 9.516675 47 H 9.757898 8.562234 8.810793 10.753835 13.285725 48 H 7.826681 7.162502 6.520180 8.117424 11.943659 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610407 0.000000 44 H 5.807193 4.167815 9.291432 0.000000 45 H 11.654948 9.149083 2.249735 10.010253 0.000000 46 H 8.508109 8.074488 4.798808 7.531603 4.298448 47 H 13.207342 11.061497 4.700640 11.199071 2.451514 48 H 10.550377 10.211680 6.348172 9.065103 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119989478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003138 -0.000002134 2 9 0.000000322 -0.000002325 -0.000000739 3 9 -0.000000125 0.000001420 -0.000000200 4 8 -0.000000185 0.000001472 0.000000582 5 7 0.000000019 -0.000001077 0.000002992 6 7 0.000000056 -0.000000236 -0.000001380 7 7 -0.000000152 0.000000393 0.000003659 8 7 -0.000000004 -0.000001158 0.000005242 9 7 -0.000000315 0.000002433 -0.000000015 10 6 0.000000030 0.000000054 0.000000101 11 6 0.000000127 -0.000000371 -0.000001663 12 6 0.000000129 -0.000001399 0.000001320 13 6 -0.000000000 0.000000439 0.000000011 14 6 -0.000000017 0.000001092 -0.000002857 15 6 0.000000181 -0.000001073 -0.000001633 16 6 0.000000033 -0.000000809 -0.000000361 17 6 -0.000000306 0.000001991 0.000000259 18 6 0.000000226 -0.000001200 -0.000001446 19 6 0.000000058 -0.000000478 -0.000000532 20 6 -0.000000327 0.000002332 0.000000305 21 6 0.000000004 -0.000001784 0.000003854 22 6 0.000000393 -0.000002823 -0.000001854 23 6 -0.000000113 0.000001105 -0.000000152 24 6 0.000000099 -0.000000444 -0.000001165 25 6 -0.000000293 0.000000268 0.000005203 26 6 0.000000211 -0.000001352 -0.000001273 27 6 -0.000000125 0.000001231 -0.000000769 28 6 0.000000097 -0.000000630 -0.000000942 29 6 -0.000000265 0.000001968 -0.000000468 30 6 -0.000000131 0.000001052 -0.000000565 31 6 -0.000000106 0.000001848 -0.000000318 32 1 0.000000242 -0.000001351 -0.000002135 33 1 0.000000128 -0.000001487 0.000001432 34 1 0.000000261 -0.000002507 0.000000893 35 1 -0.000000156 0.000002072 -0.000002449 36 1 -0.000000085 0.000001575 -0.000002914 37 1 0.000000067 0.000000728 -0.000004106 38 1 -0.000000262 0.000001557 0.000001810 39 1 -0.000000369 0.000002945 0.000000650 40 1 0.000000215 -0.000001454 -0.000000819 41 1 -0.000000442 0.000003570 0.000000542 42 1 0.000000247 -0.000003044 0.000003447 43 1 0.000000532 -0.000003814 -0.000002016 44 1 -0.000000369 0.000001174 0.000006085 45 1 0.000000394 -0.000002637 -0.000001615 46 1 -0.000000208 0.000001926 -0.000000646 47 1 0.000000210 -0.000001327 -0.000001084 48 1 -0.000000390 0.000003271 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 101 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00036 0.00220 0.00300 0.00339 0.00462 Eigenvalues --- 0.00543 0.00991 0.01225 0.01405 0.01497 Eigenvalues --- 0.01801 0.01838 0.01932 0.02063 0.02066 Eigenvalues --- 0.02129 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02188 0.02192 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02455 Eigenvalues --- 0.02506 0.02760 0.02976 0.03793 0.03840 Eigenvalues --- 0.04793 0.04906 0.05272 0.05591 0.05638 Eigenvalues --- 0.05677 0.05893 0.06110 0.06409 0.06769 Eigenvalues --- 0.07320 0.07967 0.08870 0.09331 0.12336 Eigenvalues --- 0.13804 0.14746 0.15368 0.15930 0.15999 Eigenvalues --- 0.16003 0.16005 0.16010 0.16025 0.16040 Eigenvalues --- 0.16061 0.16117 0.16306 0.16518 0.17446 Eigenvalues --- 0.18119 0.18513 0.19915 0.21393 0.22043 Eigenvalues --- 0.22491 0.22773 0.23189 0.23738 0.24059 Eigenvalues --- 0.24154 0.24391 0.24763 0.24965 0.25017 Eigenvalues --- 0.25374 0.25805 0.25884 0.26511 0.26736 Eigenvalues --- 0.28192 0.28666 0.29344 0.30964 0.31686 Eigenvalues --- 0.32526 0.32938 0.33931 0.34441 0.34477 Eigenvalues --- 0.34539 0.34540 0.34791 0.34979 0.35314 Eigenvalues --- 0.35400 0.35424 0.35475 0.35504 0.35548 Eigenvalues --- 0.35587 0.35630 0.35891 0.36118 0.36207 Eigenvalues --- 0.38712 0.41175 0.41952 0.42084 0.42441 Eigenvalues --- 0.42856 0.43518 0.44257 0.45698 0.45959 Eigenvalues --- 0.46639 0.46998 0.47299 0.47525 0.47703 Eigenvalues --- 0.47754 0.48662 0.49850 0.51917 0.52387 Eigenvalues --- 0.53376 0.54750 0.55400 0.57252 0.61583 Eigenvalues --- 0.63003 0.65302 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.63262851D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.58976407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.421870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714687 2.562756 2 9 0 -3.569172 -1.142496 1.732032 3 9 0 -7.010386 -1.112126 -1.438019 4 8 0 -0.873535 0.290042 -1.258589 5 7 0 -2.130540 2.040722 0.730532 6 7 0 1.550231 -1.017787 0.229944 7 7 0 -1.823189 2.743055 -0.382416 8 7 0 -3.484555 3.761615 0.750817 9 7 0 8.660739 0.930163 -1.670595 10 6 0 -1.561269 -0.209902 -0.138847 11 6 0 -0.886745 -1.562356 0.256226 12 6 0 -1.438018 0.801599 1.025491 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805342 -2.513850 -0.940635 15 6 0 0.478387 -1.383439 0.866272 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519365 -0.242664 -1.770084 18 6 0 2.652128 -0.968653 1.055302 19 6 0 -5.304184 -1.134718 0.170927 20 6 0 -4.851022 -0.456759 -2.113533 21 6 0 -3.121951 2.659743 1.390044 22 6 0 2.404189 -1.316190 2.361074 23 6 0 -5.722446 -0.899761 -1.130598 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665479 3.762670 -0.326770 26 6 0 5.113887 -0.523108 1.273424 27 6 0 4.033611 -0.211603 -0.863681 28 6 0 6.325799 -0.139711 0.723534 29 6 0 5.240578 0.173425 -1.425462 30 6 0 6.396669 0.211818 -0.633141 31 6 0 7.644503 0.607721 -1.204977 32 1 0 -1.527096 -2.012026 1.021019 33 1 0 -0.380007 1.026579 1.182291 34 1 0 -1.859180 0.401380 1.947529 35 1 0 -0.152176 -2.100716 -1.710640 36 1 0 -1.796865 -2.678094 -1.370170 37 1 0 -0.403996 -3.479865 -0.623405 38 1 0 -1.072143 1.245319 -1.315343 39 1 0 -2.815612 0.095404 -2.522220 40 1 0 -5.989095 -1.482386 0.935040 41 1 0 -5.210910 -0.286378 -3.121919 42 1 0 -3.535353 2.283126 2.315319 43 1 0 3.087301 -1.361182 3.197148 44 1 0 -2.679765 4.528944 -1.089818 45 1 0 5.081127 -0.792748 2.323741 46 1 0 3.135053 -0.242840 -1.469286 47 1 0 7.219532 -0.111105 1.337585 48 1 0 5.294149 0.445204 -2.474368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611103 4.273458 6.297556 0.000000 5 N 5.076036 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336676 8.722107 3.130622 4.811771 7 N 5.930800 4.755718 6.548567 2.772506 1.351440 8 N 7.156601 5.002025 6.401237 4.786121 2.189804 9 N 9.352698 12.862524 15.805353 9.564616 11.110826 10 C 3.861582 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260412 9.980050 4.400989 5.660011 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140566 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641454 11.141176 5.200953 6.618785 25 C 7.072932 5.395923 6.623951 4.017275 2.090252 26 C 4.702433 8.717195 12.437719 6.551452 7.703874 27 C 4.977163 8.087435 11.095525 4.948503 6.753609 28 C 6.077531 9.996655 13.545174 7.479567 8.732927 29 C 6.294672 9.450562 12.318235 6.117501 7.903700 30 C 6.767082 10.331805 13.496287 7.297477 8.827105 31 C 8.191656 11.723302 14.757301 8.524128 10.067330 32 H 2.767173 2.330600 6.076442 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944294 6.934455 2.537801 5.198534 36 H 4.784359 3.888803 5.444047 3.110438 5.176052 37 H 3.821333 4.585817 7.064996 3.851769 5.940621 38 H 5.208346 4.606877 6.390252 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938205 2.570359 2.609891 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866909 3.475091 6.139311 4.881647 2.131621 43 H 2.446120 6.819312 11.113508 6.186142 6.699478 44 H 8.006099 6.396805 7.120196 4.610774 3.131544 45 H 4.433169 8.677564 12.667182 7.033031 7.910436 46 H 4.909699 7.483613 10.182660 4.049338 6.146570 47 H 6.775566 10.845068 14.532604 8.508747 9.613673 48 H 7.118541 9.938464 12.445918 6.288284 8.242758 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961541 2.254290 0.000000 9 N 7.613533 10.717216 12.703878 0.000000 10 C 3.235756 2.974539 4.501497 10.398819 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587853 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424841 4.416673 11.841357 1.535096 14 C 3.026084 5.383555 7.029982 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317743 4.702920 12.939628 2.577686 17 C 5.504701 3.703667 4.731850 12.236844 2.548754 18 C 1.377609 5.989346 7.754161 6.865815 4.444593 19 C 6.855666 5.240290 5.255606 14.236362 3.867901 20 C 6.839786 4.733217 5.278865 13.589975 3.844840 21 C 6.057998 2.198941 1.324467 12.295965 3.606675 22 C 2.315168 6.471084 7.940675 7.774631 4.816465 23 C 7.399786 5.388329 5.502391 14.509177 4.332998 24 C 2.454814 6.710189 8.605032 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752114 4.127460 26 C 3.746092 7.844275 9.621079 4.833156 6.830103 27 C 2.830746 6.577516 8.655396 4.833741 5.641637 28 C 4.880646 8.714326 10.557658 3.511186 7.934385 29 C 4.216399 7.588659 9.681903 3.511445 6.933068 30 C 5.073934 8.604422 10.590325 2.591977 7.984419 31 C 6.468495 9.740300 11.731501 1.163402 9.303299 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968538 2.734478 4.159905 9.480683 2.160942 34 H 4.072863 3.303541 3.919839 11.137286 2.194398 35 H 2.799427 5.293257 7.178471 9.319619 2.833946 36 H 4.064485 5.510463 6.986897 11.066673 2.768326 37 H 3.257151 6.387246 7.988577 10.134810 3.502389 38 H 3.792942 1.917716 4.052221 9.744461 1.934181 39 H 5.279601 3.545944 4.959976 11.538142 2.710545 40 H 7.586464 6.078224 5.814310 15.074062 4.730549 41 H 7.581753 5.306505 5.862136 14.000320 4.714281 42 H 6.411551 3.228129 2.153177 12.902042 4.016856 43 H 3.359285 7.332867 8.684289 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911992 4.961052 45 H 4.111186 8.215520 9.827880 5.633539 7.108127 46 H 2.449406 5.889059 8.048834 5.652403 4.881249 47 H 5.847215 9.637190 11.398234 3.494347 8.904610 48 H 4.844643 7.766136 9.923006 3.495020 7.271903 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749063 4.804741 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583205 7.054534 5.333747 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689079 8.337987 6.625887 4.732209 27 C 5.223852 5.876587 7.086690 5.359266 4.123779 28 C 7.366348 7.826500 9.445896 7.697998 5.979922 29 C 6.586736 7.141808 8.356882 6.633977 5.509477 30 C 7.548959 8.030020 9.459892 7.706671 6.310242 31 C 8.923370 9.354398 10.760402 9.011879 7.720623 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465549 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835689 8.595086 6.947579 4.863985 46 H 4.570927 5.312979 6.256308 4.578610 3.716675 47 H 8.305853 8.711120 10.422621 8.681134 6.876337 48 H 7.049105 7.595927 8.616020 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827686 4.543823 4.997732 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809783 1.470284 9.276024 9.177970 25 C 4.912270 4.342232 7.250689 5.585237 5.076682 26 C 9.127132 9.158310 2.511244 10.494083 10.524984 27 C 8.141424 7.607232 2.482763 9.440178 8.975463 28 C 10.326670 10.156574 3.780619 11.685544 11.535632 29 C 9.462892 8.776588 3.762792 10.744845 10.134642 30 C 10.483244 9.991343 4.273867 11.805492 11.364379 31 C 11.829921 11.210462 5.702423 13.137644 12.573652 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631931 5.471890 5.749150 34 H 2.893266 4.122094 4.798433 4.169408 5.116615 35 H 4.551067 3.846278 4.098307 5.569258 4.994404 36 H 3.348168 3.009694 5.347769 4.130166 3.848999 37 H 4.528228 4.636795 4.296991 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102579 4.405547 5.371469 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798576 4.892436 7.953250 6.368212 5.533496 45 H 9.240333 9.540989 2.745891 10.611609 10.883468 46 H 7.391786 6.661213 2.670873 8.643290 8.014875 47 H 11.250933 11.180288 4.655777 12.619523 12.558980 48 H 9.811060 8.868326 4.630101 11.037137 10.191576 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078020 8.854794 0.000000 24 C 7.823401 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946821 0.000000 26 C 8.830242 3.025629 11.106183 1.403779 9.024802 27 C 8.032806 3.778118 9.783939 1.403216 7.807748 28 C 9.876293 4.409611 12.213750 2.425955 9.857728 29 C 9.167374 4.960032 11.019372 2.426836 8.751888 30 C 10.034428 5.219198 12.180149 2.803776 9.737810 31 C 11.263279 6.624127 13.451891 4.232350 10.817610 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824898 6.132039 4.663769 3.871284 34 H 2.646806 4.614908 5.108098 6.065288 4.137732 35 H 6.410599 4.871277 5.727709 4.901456 6.527717 36 H 6.153628 5.781506 4.316254 6.398551 6.582296 37 H 7.009711 4.634059 5.932967 5.355665 7.593195 38 H 3.677150 5.671178 5.124531 5.635066 3.138957 39 H 4.687802 7.285978 3.372928 7.434840 4.276843 40 H 5.058139 8.515186 2.162733 9.989958 6.336339 41 H 5.779377 9.439992 2.145523 9.850649 5.539573 42 H 1.081145 6.945166 5.175760 8.213038 3.150613 43 H 7.615003 1.080595 9.826186 2.948847 8.471501 44 H 3.136743 8.480615 6.223376 8.508381 1.081491 45 H 8.948853 2.727890 11.342888 2.165832 9.369469 46 H 7.466650 4.044490 8.888282 2.147339 7.141123 47 H 10.706383 5.068264 13.198815 3.408811 10.746612 48 H 9.522006 5.902193 11.179446 3.409985 8.886700 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709002 5.019872 6.821916 6.254536 7.062788 34 H 7.066312 6.557716 8.293662 7.863561 8.651869 35 H 6.254991 4.669786 7.192698 5.859594 7.028242 36 H 7.706559 6.350950 8.763827 7.593406 8.719450 37 H 6.541208 5.516486 7.632890 6.771339 7.738065 38 H 6.935129 5.328728 7.797749 6.404024 7.570778 39 H 8.812856 7.053855 9.703381 8.130877 9.404695 40 H 11.149481 10.261818 12.389678 11.593931 12.599074 41 H 11.223926 9.516638 12.161607 10.598254 11.881839 42 H 9.152587 8.580148 10.278436 9.770427 10.565453 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583796 8.221517 10.304600 9.045166 10.061202 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382556 3.251914 0.000000 34 H 10.015032 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266255 4.749374 0.000000 36 H 9.998165 2.496840 4.716688 4.527049 1.776031 37 H 9.045713 2.473871 4.854807 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492642 39 H 10.555170 4.319268 4.530194 4.581161 3.546194 40 H 13.957908 4.494146 6.149626 4.650796 6.438290 41 H 13.028266 5.806228 6.602099 6.116078 5.556466 42 H 11.840129 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667256 5.397763 5.926846 44 H 11.044444 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868291 7.052329 6.736057 46 H 4.596569 5.573803 4.582350 6.085393 3.783627 47 H 2.676179 8.956407 7.685795 9.113599 8.221455 48 H 2.676178 8.048919 6.775337 8.409828 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931379 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420193 7.187041 4.508454 5.357792 4.701606 43 H 6.815403 5.592369 6.667638 8.347286 9.354827 44 H 7.266326 8.338925 3.662990 4.661170 7.154565 45 H 8.031580 6.781802 7.433666 9.307558 11.178278 46 H 5.501282 4.870186 4.465290 6.052561 9.516687 47 H 9.757909 8.562255 8.810777 10.753830 13.285717 48 H 7.826667 7.162477 6.520214 8.117443 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654941 9.149033 2.249733 10.010206 0.000000 46 H 8.508125 8.074532 4.798809 7.531668 4.298448 47 H 13.207339 11.061459 4.700639 11.199037 2.451514 48 H 10.550393 10.211717 6.348173 9.065165 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119251911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2716 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000479 -0.000003098 -0.000002163 2 9 0.000000321 -0.000002325 -0.000000727 3 9 -0.000000115 0.000001423 -0.000000202 4 8 -0.000000229 0.000001485 0.000000603 5 7 0.000000022 -0.000001002 0.000002905 6 7 -0.000000028 -0.000000260 -0.000001421 7 7 -0.000000234 0.000000395 0.000003772 8 7 -0.000000096 -0.000001107 0.000005213 9 7 -0.000000263 0.000002448 -0.000000037 10 6 0.000000081 0.000000084 0.000000088 11 6 0.000000192 -0.000000404 -0.000001657 12 6 0.000000115 -0.000001350 0.000001303 13 6 0.000000030 0.000000430 0.000000044 14 6 -0.000000025 0.000001102 -0.000002835 15 6 0.000000132 -0.000001074 -0.000001634 16 6 0.000000047 -0.000000807 -0.000000362 17 6 -0.000000344 0.000002004 0.000000212 18 6 0.000000285 -0.000001170 -0.000001379 19 6 0.000000001 -0.000000475 -0.000000590 20 6 -0.000000322 0.000002326 0.000000322 21 6 0.000000083 -0.000001900 0.000003891 22 6 0.000000379 -0.000002853 -0.000001829 23 6 -0.000000099 0.000001090 -0.000000125 24 6 0.000000091 -0.000000442 -0.000001187 25 6 -0.000000154 0.000000230 0.000005128 26 6 0.000000286 -0.000001344 -0.000001271 27 6 -0.000000090 0.000001245 -0.000000776 28 6 0.000000138 -0.000000571 -0.000001197 29 6 -0.000000062 0.000002001 -0.000000366 30 6 -0.000000036 0.000001069 -0.000000579 31 6 -0.000000463 0.000001734 -0.000000162 32 1 0.000000235 -0.000001358 -0.000002134 33 1 0.000000115 -0.000001498 0.000001434 34 1 0.000000255 -0.000002516 0.000000894 35 1 -0.000000159 0.000002071 -0.000002450 36 1 -0.000000093 0.000001569 -0.000002922 37 1 0.000000071 0.000000720 -0.000004111 38 1 -0.000000256 0.000001539 0.000001813 39 1 -0.000000363 0.000002949 0.000000658 40 1 0.000000229 -0.000001454 -0.000000812 41 1 -0.000000431 0.000003568 0.000000552 42 1 0.000000221 -0.000003054 0.000003472 43 1 0.000000563 -0.000003808 -0.000002017 44 1 -0.000000382 0.000001197 0.000006083 45 1 0.000000348 -0.000002678 -0.000001599 46 1 -0.000000233 0.000001948 -0.000000657 47 1 0.000000170 -0.000001353 -0.000001094 48 1 -0.000000415 0.000003270 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000035 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 102 DE= -1.82D-12 DEPred=-1.42D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00213 0.00308 0.00345 0.00465 Eigenvalues --- 0.00538 0.00989 0.01227 0.01403 0.01496 Eigenvalues --- 0.01801 0.01824 0.01933 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02163 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02454 Eigenvalues --- 0.02506 0.02762 0.02963 0.03818 0.03882 Eigenvalues --- 0.04789 0.04897 0.05261 0.05594 0.05638 Eigenvalues --- 0.05678 0.05872 0.06099 0.06417 0.06770 Eigenvalues --- 0.07367 0.07918 0.08889 0.09336 0.12301 Eigenvalues --- 0.13837 0.14796 0.15492 0.15933 0.15999 Eigenvalues --- 0.16003 0.16007 0.16012 0.16025 0.16041 Eigenvalues --- 0.16068 0.16120 0.16309 0.16519 0.17434 Eigenvalues --- 0.18101 0.18455 0.19888 0.21452 0.22148 Eigenvalues --- 0.22526 0.22818 0.23108 0.23690 0.24072 Eigenvalues --- 0.24155 0.24425 0.24763 0.24965 0.25022 Eigenvalues --- 0.25381 0.25800 0.25885 0.26558 0.26687 Eigenvalues --- 0.28214 0.28661 0.29331 0.30858 0.31935 Eigenvalues --- 0.32556 0.33029 0.34137 0.34440 0.34499 Eigenvalues --- 0.34527 0.34550 0.34780 0.35001 0.35326 Eigenvalues --- 0.35400 0.35428 0.35483 0.35501 0.35572 Eigenvalues --- 0.35593 0.35648 0.35889 0.36102 0.36196 Eigenvalues --- 0.38834 0.41132 0.41931 0.42226 0.42423 Eigenvalues --- 0.42923 0.43649 0.44411 0.45938 0.45956 Eigenvalues --- 0.46626 0.47038 0.47296 0.47547 0.47701 Eigenvalues --- 0.47855 0.48653 0.49935 0.51986 0.52324 Eigenvalues --- 0.53381 0.54974 0.55305 0.57279 0.61443 Eigenvalues --- 0.63197 0.65100 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.84236365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12573 0.87427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 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A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 -0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 -0.00000 0.00000 1.39720 D8 3.11389 -0.00000 -0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 0.00000 -0.00000 -0.98137 D11 1.10575 -0.00000 -0.00000 0.00000 0.00000 1.10575 D12 -3.11960 0.00000 -0.00000 0.00000 0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 0.00000 0.00000 -0.01073 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 -0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D24 0.00592 -0.00000 -0.00000 0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 -0.00000 0.00000 0.00000 -0.92412 D31 1.24692 -0.00000 -0.00000 0.00000 0.00000 1.24692 D32 -2.98850 0.00000 -0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 -0.00000 -0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 0.00000 0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 0.00000 0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 0.00000 0.00000 1.17209 D37 -2.94007 -0.00000 -0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 -0.00000 0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 -0.00000 0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 0.00000 -0.00000 -3.02710 D42 -3.07494 0.00000 -0.00000 0.00000 -0.00000 -3.07494 D43 1.12361 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0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00000 0.00000 3.13901 D87 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11764 0.00000 0.00003 -0.00000 0.00003 -3.11761 D90 0.02430 0.00000 0.00003 -0.00000 0.00003 0.02433 D91 0.02308 0.00000 0.00003 -0.00000 0.00003 0.02312 D92 -3.11815 0.00000 0.00003 -0.00000 0.00003 -3.11812 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.139442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714692 2.562759 2 9 0 -3.569172 -1.142488 1.732037 3 9 0 -7.010387 -1.112127 -1.438013 4 8 0 -0.873534 0.290033 -1.258593 5 7 0 -2.130534 2.040724 0.730522 6 7 0 1.550229 -1.017788 0.229948 7 7 0 -1.823182 2.743051 -0.382430 8 7 0 -3.484546 3.761619 0.750800 9 7 0 8.660730 0.930183 -1.670592 10 6 0 -1.561268 -0.209905 -0.138848 11 6 0 -0.886746 -1.562358 0.256231 12 6 0 -1.438015 0.801600 1.025486 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513858 -0.940626 15 6 0 0.478386 -1.383442 0.866276 16 6 0 -3.968976 -0.907359 0.461955 17 6 0 -3.519365 -0.242671 -1.770084 18 6 0 2.652127 -0.968656 1.055305 19 6 0 -5.304185 -1.134714 0.170932 20 6 0 -4.851022 -0.456766 -2.113531 21 6 0 -3.121944 2.659750 1.390031 22 6 0 2.404189 -1.316195 2.361077 23 6 0 -5.722447 -0.899762 -1.130594 24 6 0 3.948809 -0.565557 0.491512 25 6 0 -2.665470 3.762668 -0.326788 26 6 0 5.113893 -0.523143 1.273417 27 6 0 4.033600 -0.211565 -0.863669 28 6 0 6.325804 -0.139741 0.723527 29 6 0 5.240565 0.173469 -1.425450 30 6 0 6.396664 0.211828 -0.633138 31 6 0 7.644496 0.607737 -1.204974 32 1 0 -1.527098 -2.012025 1.021026 33 1 0 -0.380003 1.026579 1.182285 34 1 0 -1.859178 0.401386 1.947526 35 1 0 -0.152178 -2.100727 -1.710633 36 1 0 -1.796868 -2.678102 -1.370161 37 1 0 -0.403999 -3.479871 -0.623392 38 1 0 -1.072140 1.245310 -1.315350 39 1 0 -2.815612 0.095392 -2.522221 40 1 0 -5.989096 -1.482377 0.935047 41 1 0 -5.210910 -0.286389 -3.121918 42 1 0 -3.535347 2.283138 2.315308 43 1 0 3.087302 -1.361186 3.197150 44 1 0 -2.679754 4.528939 -1.089839 45 1 0 5.081141 -0.792817 2.323725 46 1 0 3.135036 -0.242776 -1.469266 47 1 0 7.219543 -0.111161 1.337570 48 1 0 5.294129 0.445278 -2.474348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611107 4.273458 6.297555 0.000000 5 N 5.076043 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336674 8.722107 3.130620 4.811766 7 N 5.930806 4.755719 6.548568 2.772506 1.351440 8 N 7.156609 5.002025 6.401239 4.786120 2.189804 9 N 9.352698 12.862518 15.805348 9.564609 11.110807 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081976 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839966 3.023785 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260411 9.980050 4.400989 5.660009 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843695 6.111045 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140569 5.872932 23 C 7.497775 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641452 11.141175 5.200951 6.618779 25 C 7.072939 5.395924 6.623953 4.017274 2.090252 26 C 4.702434 8.717198 12.437721 6.551459 7.703887 27 C 4.977162 8.087425 11.095518 4.948488 6.753576 28 C 6.077531 9.996657 13.545175 7.479570 8.732933 29 C 6.294672 9.450552 12.318228 6.117486 7.903667 30 C 6.767082 10.331801 13.496284 7.297471 8.827091 31 C 8.191656 11.723296 14.757297 8.524121 10.067314 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271165 3.895880 7.443253 2.596913 2.072905 34 H 3.416402 2.313885 6.347248 3.356052 2.059650 35 H 4.384917 4.944295 6.934456 2.537801 5.198533 36 H 4.784357 3.888805 5.444048 3.110437 5.176052 37 H 3.821327 4.585818 7.064996 3.851769 5.940621 38 H 5.208351 4.606877 6.390253 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755742 5.453941 42 H 5.866917 3.475092 6.139311 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186145 6.699482 44 H 8.006106 6.396806 7.120198 4.610773 3.131544 45 H 4.433170 8.677573 12.667189 7.033045 7.910468 46 H 4.909698 7.483598 10.182650 4.049309 6.146517 47 H 6.775567 10.845073 14.532608 8.508755 9.613691 48 H 7.118541 9.938450 12.445907 6.288261 8.242709 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.961536 2.254290 0.000000 9 N 7.613532 10.717195 12.703854 0.000000 10 C 3.235753 2.974539 4.501497 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587849 2.428952 3.609079 10.453231 1.547258 13 C 4.676120 3.424842 4.416674 11.841351 1.535096 14 C 3.026086 5.383555 7.029982 10.099547 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939622 2.577687 17 C 5.504700 3.703668 4.731850 12.236838 2.548754 18 C 1.377609 5.989344 7.754159 6.865815 4.444592 19 C 6.855665 5.240291 5.255607 14.236357 3.867901 20 C 6.839786 4.733218 5.278865 13.589970 3.844841 21 C 6.057994 2.198941 1.324467 12.295944 3.606675 22 C 2.315168 6.471087 7.940680 7.774631 4.816467 23 C 7.399785 5.388330 5.502392 14.509172 4.332998 24 C 2.454814 6.710182 8.605025 5.395752 5.557408 25 C 6.398034 1.323694 1.353544 11.752089 4.127460 26 C 3.746091 7.844288 9.621095 4.833156 6.830108 27 C 2.830746 6.577480 8.655358 4.833741 5.641623 28 C 4.880645 8.714333 10.557666 3.511186 7.934388 29 C 4.216398 7.588621 9.681862 3.511445 6.933055 30 C 5.073933 8.604406 10.590307 2.591977 7.984413 31 C 6.468494 9.740281 11.731479 1.163402 9.303292 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968532 2.734478 4.159905 9.480668 2.160942 34 H 4.072860 3.303541 3.919839 11.137274 2.194398 35 H 2.799429 5.293256 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986897 11.066677 2.768327 37 H 3.257154 6.387245 7.988577 10.134818 3.502389 38 H 3.792939 1.917715 4.052220 9.744448 1.934181 39 H 5.279600 3.545944 4.959976 11.538136 2.710545 40 H 7.586463 6.078225 5.814311 15.074057 4.730549 41 H 7.581752 5.306506 5.862137 14.000315 4.714281 42 H 6.411546 3.228129 2.153177 12.902023 4.016856 43 H 3.359285 7.332871 8.684293 7.746509 5.836397 44 H 7.099351 2.103221 2.150446 11.911965 4.961052 45 H 4.111186 8.215553 9.827918 5.633539 7.108139 46 H 2.449405 5.888998 8.048773 5.652403 4.881226 47 H 5.847214 9.637209 11.398256 3.494347 8.904617 48 H 4.844643 7.766080 9.922945 3.495020 7.271883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.586000 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583200 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689089 8.337991 6.625881 4.732209 27 C 5.223851 5.876562 7.086679 5.359278 4.123779 28 C 7.366348 7.826505 9.445898 7.697994 5.979922 29 C 6.586736 7.141783 8.356872 6.633988 5.509476 30 C 7.548958 8.030010 9.459887 7.706675 6.310241 31 C 8.923370 9.354386 10.760396 9.011883 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542968 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092845 3.427755 5.608331 6.468604 41 H 5.633683 5.711342 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362578 6.835714 8.595096 6.947566 4.863985 46 H 4.570927 5.312938 6.256290 4.578632 3.716674 47 H 8.305853 8.711133 10.422626 8.681126 6.876337 48 H 7.049105 7.595891 8.616004 6.950709 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827684 4.543824 4.997733 22 C 6.662661 7.301194 1.373789 8.015528 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912271 4.342233 7.250686 5.585239 5.076684 26 C 9.127136 9.158313 2.511244 10.494086 10.524987 27 C 8.141415 7.607223 2.482763 9.440171 8.975455 28 C 10.326672 10.156576 3.780619 11.685545 11.535634 29 C 9.462882 8.776578 3.762792 10.744837 10.134633 30 C 10.483239 9.991338 4.273867 11.805488 11.364375 31 C 11.829916 11.210457 5.702423 13.137640 12.573648 32 H 2.737812 3.858761 4.307634 3.969725 4.826256 33 H 4.140015 4.492557 3.631928 5.471890 5.749150 34 H 2.893266 4.122094 4.798432 4.169408 5.116614 35 H 4.551068 3.846278 4.098307 5.569259 4.994404 36 H 3.348169 3.009694 5.347770 4.130168 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102577 4.405547 5.371470 43 H 7.581445 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953248 6.368213 5.533498 45 H 9.240342 9.540997 2.745891 10.611616 10.883475 46 H 7.391771 6.661197 2.670873 8.643278 8.014861 47 H 11.250938 11.180293 4.655777 12.619527 12.558984 48 H 9.811046 8.868311 4.630101 11.037125 10.191563 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823394 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946813 0.000000 26 C 8.830256 3.025629 11.106186 1.403779 9.024817 27 C 8.032772 3.778118 9.783931 1.403216 7.807708 28 C 9.876301 4.409612 12.213752 2.425954 9.857736 29 C 9.167338 4.960032 11.019364 2.426836 8.751846 30 C 10.034413 5.219199 12.180145 2.803776 9.737792 31 C 11.263261 6.624127 13.451886 4.232350 10.817588 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663763 3.871284 34 H 2.646807 4.614911 5.108097 6.065283 4.137732 35 H 6.410599 4.871276 5.727710 4.901457 6.527716 36 H 6.153629 5.781505 4.316255 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355668 7.593195 38 H 3.677149 5.671181 5.124531 5.635062 3.138957 39 H 4.687802 7.285980 3.372928 7.434839 4.276843 40 H 5.058140 8.515187 2.162733 9.989956 6.336341 41 H 5.779377 9.439993 2.145523 9.850648 5.539575 42 H 1.081145 6.945170 5.175761 8.213031 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480619 6.223378 8.508373 1.081491 45 H 8.948888 2.727891 11.342895 2.165832 9.369506 46 H 7.466595 4.044490 8.888269 2.147339 7.141058 47 H 10.706403 5.068265 13.198819 3.408811 10.746633 48 H 9.521953 5.902193 11.179434 3.409985 8.886637 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709014 5.019843 6.821921 6.254508 7.062776 34 H 7.066321 6.557694 8.293667 7.863540 8.651860 35 H 6.254984 4.669799 7.192694 5.859605 7.028245 36 H 7.706553 6.350960 8.763823 7.593416 8.719453 37 H 6.541198 5.516507 7.632884 6.771359 7.738072 38 H 6.935139 5.328704 7.797754 6.404000 7.570768 39 H 8.812860 7.053844 9.703383 8.130866 9.404691 40 H 11.149483 10.261811 12.389679 11.593923 12.599070 41 H 11.223929 9.516631 12.161609 10.598246 11.881836 42 H 9.152601 8.580116 10.278443 9.770394 10.565439 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583812 8.221475 10.304608 9.045121 10.061182 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382543 3.251914 0.000000 34 H 10.015021 2.606383 1.778881 0.000000 35 H 8.269196 3.059450 4.266254 4.749373 0.000000 36 H 9.998168 2.496840 4.716688 4.527049 1.776031 37 H 9.045720 2.473871 4.854806 4.877635 1.774132 38 H 8.740619 4.034336 2.600976 3.460924 3.492642 39 H 10.555164 4.319267 4.530195 4.581161 3.546194 40 H 13.957904 4.494145 6.149626 4.650796 6.438291 41 H 13.028262 5.806228 6.602099 6.116078 5.556467 42 H 11.840111 4.914942 3.580345 2.546723 6.846335 43 H 6.635011 5.143130 4.667259 5.397766 5.926844 44 H 11.044421 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868320 7.052352 6.736045 46 H 4.596569 5.573804 4.582302 6.085358 3.783651 47 H 2.676179 8.956406 7.685810 9.113612 8.221447 48 H 2.676178 8.048920 6.775297 8.409797 6.060335 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412166 0.000000 40 H 4.931381 6.132864 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420194 7.187042 4.508453 5.357792 4.701607 43 H 6.815402 5.592366 6.667641 8.347288 9.354827 44 H 7.266326 8.338925 3.662990 4.661171 7.154566 45 H 8.031568 6.781779 7.433687 9.307567 11.178285 46 H 5.501301 4.870222 4.465246 6.052544 9.516675 47 H 9.757902 8.562241 8.810789 10.753836 13.285721 48 H 7.826683 7.162507 6.520177 8.117426 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610402 0.000000 44 H 5.807192 4.167815 9.291436 0.000000 45 H 11.654948 9.149067 2.249735 10.010245 0.000000 46 H 8.508113 8.074482 4.798808 7.531601 4.298448 47 H 13.207343 11.061478 4.700640 11.199059 2.451514 48 H 10.550381 10.211669 6.348172 9.065096 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121456992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000459 -0.000003144 -0.000002071 2 9 0.000000304 -0.000002321 -0.000000774 3 9 -0.000000189 0.000001411 -0.000000222 4 8 -0.000000203 0.000001473 0.000000615 5 7 -0.000000057 -0.000001035 0.000003041 6 7 0.000000084 -0.000000241 -0.000001364 7 7 -0.000000140 0.000000392 0.000003682 8 7 -0.000000032 -0.000001198 0.000005283 9 7 -0.000000281 0.000002437 -0.000000029 10 6 -0.000000033 0.000000065 0.000000072 11 6 0.000000114 -0.000000397 -0.000001683 12 6 0.000000138 -0.000001399 0.000001297 13 6 -0.000000065 0.000000412 0.000000030 14 6 -0.000000028 0.000001107 -0.000002850 15 6 0.000000208 -0.000001050 -0.000001680 16 6 0.000000152 -0.000000765 -0.000000437 17 6 -0.000000239 0.000001990 0.000000360 18 6 0.000000206 -0.000001184 -0.000001494 19 6 0.000000072 -0.000000488 -0.000000488 20 6 -0.000000269 0.000002357 0.000000255 21 6 0.000000041 -0.000001813 0.000003832 22 6 0.000000405 -0.000002815 -0.000001868 23 6 -0.000000129 0.000001084 -0.000000115 24 6 0.000000088 -0.000000443 -0.000001175 25 6 -0.000000259 0.000000289 0.000005151 26 6 0.000000190 -0.000001350 -0.000001283 27 6 -0.000000116 0.000001215 -0.000000711 28 6 0.000000126 -0.000000602 -0.000001015 29 6 -0.000000209 0.000001972 -0.000000453 30 6 -0.000000106 0.000001053 -0.000000577 31 6 -0.000000236 0.000001812 -0.000000262 32 1 0.000000245 -0.000001355 -0.000002133 33 1 0.000000135 -0.000001488 0.000001439 34 1 0.000000266 -0.000002503 0.000000883 35 1 -0.000000160 0.000002067 -0.000002444 36 1 -0.000000075 0.000001575 -0.000002911 37 1 0.000000073 0.000000719 -0.000004106 38 1 -0.000000256 0.000001552 0.000001808 39 1 -0.000000386 0.000002946 0.000000652 40 1 0.000000207 -0.000001459 -0.000000816 41 1 -0.000000453 0.000003570 0.000000534 42 1 0.000000253 -0.000003044 0.000003423 43 1 0.000000543 -0.000003813 -0.000002011 44 1 -0.000000368 0.000001188 0.000006079 45 1 0.000000372 -0.000002638 -0.000001612 46 1 -0.000000203 0.000001924 -0.000000652 47 1 0.000000201 -0.000001323 -0.000001089 48 1 -0.000000388 0.000003256 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 103 DE= -2.36D-11 DEPred=-1.14D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00040 0.00210 0.00284 0.00327 0.00463 Eigenvalues --- 0.00545 0.00989 0.01231 0.01407 0.01494 Eigenvalues --- 0.01801 0.01828 0.01934 0.02063 0.02066 Eigenvalues --- 0.02129 0.02132 0.02148 0.02163 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02506 0.02758 0.02953 0.03788 0.03854 Eigenvalues --- 0.04784 0.04915 0.05265 0.05594 0.05637 Eigenvalues --- 0.05679 0.05888 0.06093 0.06419 0.06777 Eigenvalues --- 0.07352 0.07943 0.08850 0.09340 0.12346 Eigenvalues --- 0.13689 0.14759 0.15207 0.15933 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16028 0.16041 Eigenvalues --- 0.16061 0.16119 0.16296 0.16530 0.17427 Eigenvalues --- 0.18094 0.18474 0.19915 0.21346 0.22026 Eigenvalues --- 0.22482 0.22801 0.23170 0.23746 0.24039 Eigenvalues --- 0.24155 0.24419 0.24763 0.24966 0.25015 Eigenvalues --- 0.25395 0.25816 0.25888 0.26480 0.26741 Eigenvalues --- 0.28191 0.28633 0.29371 0.30771 0.31667 Eigenvalues --- 0.32573 0.33161 0.33982 0.34439 0.34474 Eigenvalues --- 0.34520 0.34544 0.34777 0.35026 0.35287 Eigenvalues --- 0.35400 0.35423 0.35471 0.35506 0.35545 Eigenvalues --- 0.35589 0.35627 0.35895 0.36112 0.36248 Eigenvalues --- 0.38779 0.41165 0.41920 0.42048 0.42445 Eigenvalues --- 0.42863 0.43610 0.44237 0.45601 0.45973 Eigenvalues --- 0.46634 0.47018 0.47302 0.47516 0.47707 Eigenvalues --- 0.47736 0.48653 0.49881 0.51901 0.52305 Eigenvalues --- 0.53397 0.54857 0.55376 0.57241 0.61444 Eigenvalues --- 0.62998 0.65275 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.18209963D-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: 0.62975 0.37025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 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0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 0.00000 2.07103 A72 2.11088 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 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.148549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714677 2.562761 2 9 0 -3.569174 -1.142496 1.732033 3 9 0 -7.010383 -1.112133 -1.438024 4 8 0 -0.873534 0.290043 -1.258586 5 7 0 -2.130543 2.040724 0.730531 6 7 0 1.550232 -1.017785 0.229947 7 7 0 -1.823189 2.743056 -0.382417 8 7 0 -3.484562 3.761614 0.750809 9 7 0 8.660739 0.930157 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256231 12 6 0 -1.438021 0.801602 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940628 15 6 0 0.478388 -1.383434 0.866277 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519363 -0.242666 -1.770085 18 6 0 2.652129 -0.968650 1.055304 19 6 0 -5.304183 -1.134721 0.170924 20 6 0 -4.851019 -0.456763 -2.113535 21 6 0 -3.121959 2.659744 1.390038 22 6 0 2.404190 -1.316182 2.361078 23 6 0 -5.722444 -0.899765 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665482 3.762670 -0.326775 26 6 0 5.113893 -0.523130 1.273418 27 6 0 4.033607 -0.211583 -0.863676 28 6 0 6.325806 -0.139735 0.723526 29 6 0 5.240574 0.173444 -1.425458 30 6 0 6.396670 0.211815 -0.633144 31 6 0 7.644503 0.607717 -1.204981 32 1 0 -1.527095 -2.012022 1.021026 33 1 0 -0.380011 1.026584 1.182294 34 1 0 -1.859185 0.401384 1.947530 35 1 0 -0.152176 -2.100717 -1.710634 36 1 0 -1.796864 -2.678096 -1.370161 37 1 0 -0.403993 -3.479863 -0.623396 38 1 0 -1.072142 1.245320 -1.315341 39 1 0 -2.815609 0.095402 -2.522219 40 1 0 -5.989095 -1.482389 0.935036 41 1 0 -5.210905 -0.286383 -3.121922 42 1 0 -3.535364 2.283126 2.315311 43 1 0 3.087303 -1.361170 3.197151 44 1 0 -2.679766 4.528944 -1.089823 45 1 0 5.081138 -0.792789 2.323730 46 1 0 3.135045 -0.242803 -1.469276 47 1 0 7.219543 -0.111146 1.337572 48 1 0 5.294140 0.445239 -2.474360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076036 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156602 5.002025 6.401234 4.786120 2.189804 9 N 9.352697 12.862526 15.805350 9.564615 11.110831 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980050 4.400988 5.660015 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843695 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140564 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618791 25 C 7.072931 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551456 7.703891 27 C 4.977162 8.087434 11.095520 4.948496 6.753601 28 C 6.077531 9.996662 13.545175 7.479570 8.732943 29 C 6.294672 9.450561 12.318230 6.117495 7.903695 30 C 6.767082 10.331808 13.496285 7.297476 8.827111 31 C 8.191656 11.723304 14.757299 8.524127 10.067336 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944291 6.934451 2.537802 5.198534 36 H 4.784359 3.888799 5.444045 3.110440 5.176052 37 H 3.821333 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866912 3.475089 6.139304 4.881646 2.131621 43 H 2.446120 6.819316 11.113511 6.186140 6.699479 44 H 8.006097 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677574 12.667187 7.033038 7.910463 46 H 4.909699 7.483608 10.182653 4.049323 6.146549 47 H 6.775566 10.845077 14.532608 8.508753 9.613696 48 H 7.118541 9.938460 12.445910 6.288275 8.242744 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717219 12.703886 0.000000 10 C 3.235756 2.974539 4.501496 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424843 4.416671 11.841356 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873518 2.558837 16 C 5.525186 4.317746 4.702919 12.939628 2.577686 17 C 5.504700 3.703669 4.731846 12.236842 2.548755 18 C 1.377609 5.989347 7.754166 6.865815 4.444594 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278861 13.589972 3.844840 21 C 6.058003 2.198941 1.324467 12.295973 3.606674 22 C 2.315168 6.471083 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502388 14.509175 4.332998 24 C 2.454814 6.710191 8.605039 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752118 4.127460 26 C 3.746091 7.844290 9.621101 4.833156 6.830109 27 C 2.830747 6.577504 8.655387 4.833741 5.641632 28 C 4.880645 8.714340 10.557679 3.511186 7.934390 29 C 4.216399 7.588649 9.681895 3.511444 6.933065 30 C 5.073934 8.604425 10.590333 2.591977 7.984420 31 C 6.468495 9.740302 11.731508 1.163402 9.303300 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968543 2.734477 4.159905 9.480689 2.160943 34 H 4.072868 3.303541 3.919839 11.137292 2.194398 35 H 2.799427 5.293258 7.178469 9.319618 2.833946 36 H 4.064484 5.510465 6.986895 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134806 3.502390 38 H 3.792941 1.917716 4.052220 9.744460 1.934181 39 H 5.279600 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078227 5.814309 15.074063 4.730549 41 H 7.581751 5.306506 5.862132 14.000315 4.714281 42 H 6.411556 3.228129 2.153177 12.902053 4.016854 43 H 3.359286 7.332866 8.684292 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111185 8.215544 9.827913 5.633539 7.108136 46 H 2.449406 5.889033 8.048809 5.652403 4.881239 47 H 5.847214 9.637211 11.398264 3.494347 8.904617 48 H 4.844643 7.766117 9.922988 3.495020 7.271896 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689093 8.337992 6.625881 4.732209 27 C 5.223852 5.876582 7.086686 5.359270 4.123779 28 C 7.366348 7.826513 9.445900 7.697992 5.979922 29 C 6.586736 7.141804 8.356878 6.633980 5.509477 30 C 7.548959 8.030025 9.459892 7.706669 6.310241 31 C 8.923370 9.354403 10.760401 9.011877 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362577 6.835710 8.595093 6.947569 4.863984 46 H 4.570927 5.312964 6.256299 4.578621 3.716675 47 H 8.305853 8.711138 10.422627 8.681125 6.876337 48 H 7.049105 7.595918 8.616013 6.950699 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827692 4.543820 4.997728 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250691 5.585239 5.076682 26 C 9.127137 9.158312 2.511244 10.494087 10.524986 27 C 8.141421 7.607226 2.482763 9.440175 8.975457 28 C 10.326675 10.156576 3.780619 11.685547 11.535633 29 C 9.462889 8.776582 3.762792 10.744842 10.134636 30 C 10.483245 9.991341 4.273867 11.805492 11.364376 31 C 11.829922 11.210459 5.702423 13.137644 12.573649 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749150 34 H 2.893265 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803159 7.102587 4.405542 5.371463 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953251 6.368214 5.533497 45 H 9.240342 9.540994 2.745890 10.611616 10.883472 46 H 7.391779 6.661203 2.670874 8.643284 8.014865 47 H 11.250939 11.180292 4.655777 12.619528 12.558983 48 H 9.811055 8.868317 4.630101 11.037131 10.191568 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823408 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946824 0.000000 26 C 8.830263 3.025629 11.106186 1.403779 9.024820 27 C 8.032799 3.778118 9.783934 1.403216 7.807736 28 C 9.876314 4.409611 12.213753 2.425954 9.857746 29 C 9.167369 4.960031 11.019368 2.426836 8.751878 30 C 10.034436 5.219198 12.180147 2.803776 9.737814 31 C 11.263288 6.624126 13.451889 4.232350 10.817614 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663775 3.871284 34 H 2.646807 4.614913 5.108097 6.065294 4.137732 35 H 6.410597 4.871277 5.727705 4.901455 6.527716 36 H 6.153626 5.781506 4.316251 6.398549 6.582296 37 H 7.009710 4.634058 5.932966 5.355661 7.593195 38 H 3.677148 5.671176 5.124532 5.635065 3.138957 39 H 4.687798 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515190 2.162733 9.989959 6.336341 41 H 5.779372 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945173 5.175754 8.213047 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223378 8.508383 1.081491 45 H 8.948886 2.727890 11.342893 2.165832 9.369498 46 H 7.466629 4.044490 8.888274 2.147339 7.141095 47 H 10.706411 5.068264 13.198819 3.408811 10.746637 48 H 9.521992 5.902193 11.179439 3.409985 8.886679 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709019 5.019868 6.821931 6.254534 7.062794 34 H 7.066327 6.557713 8.293676 7.863560 8.651876 35 H 6.254985 4.669791 7.192693 5.859597 7.028241 36 H 7.706553 6.350953 8.763822 7.593409 8.719448 37 H 6.541196 5.516492 7.632879 6.771343 7.738061 38 H 6.935136 5.328718 7.797755 6.404016 7.570777 39 H 8.812857 7.053848 9.703382 8.130870 9.404692 40 H 11.149486 10.261816 12.389683 11.593928 12.599075 41 H 11.223927 9.516632 12.161607 10.598247 11.881836 42 H 9.152610 8.580143 10.278459 9.770425 10.565464 43 H 2.917213 4.325200 4.254248 5.325423 5.300693 44 H 9.583813 8.221503 10.304616 9.045153 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382563 3.251913 0.000000 34 H 10.015038 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740630 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319270 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438286 41 H 13.028262 5.806230 6.602099 6.116077 5.556463 42 H 11.840139 4.914939 3.580347 2.546722 6.846333 43 H 6.635011 5.143131 4.667256 5.397767 5.926846 44 H 11.044447 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844874 5.868316 7.052351 6.736048 46 H 4.596569 5.573804 4.582334 6.085382 3.783639 47 H 2.676179 8.956406 7.685815 9.113618 8.221447 48 H 2.676178 8.048919 6.775329 8.409822 6.060324 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931374 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420188 7.187039 4.508452 5.357787 4.701601 43 H 6.815403 5.592368 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662990 4.661169 7.154567 45 H 8.031570 6.781783 7.433678 9.307562 11.178286 46 H 5.501291 4.870202 4.465269 6.052550 9.516681 47 H 9.757902 8.562240 8.810788 10.753833 13.285724 48 H 7.826674 7.162487 6.520200 8.117433 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610405 0.000000 44 H 5.807191 4.167815 9.291430 0.000000 45 H 11.654944 9.149067 2.249733 10.010235 0.000000 46 H 8.508115 8.074514 4.798809 7.531638 4.298448 47 H 13.207340 11.061489 4.700639 11.199062 2.451514 48 H 10.550383 10.211706 6.348172 9.065140 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118834565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2979 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003195 -0.000001990 2 9 0.000000281 -0.000002316 -0.000000799 3 9 -0.000000270 0.000001399 -0.000000240 4 8 -0.000000174 0.000001453 0.000000610 5 7 -0.000000182 -0.000001115 0.000003299 6 7 0.000000202 -0.000000213 -0.000001272 7 7 -0.000000016 0.000000359 0.000003512 8 7 0.000000077 -0.000001371 0.000005366 9 7 -0.000000262 0.000002454 -0.000000043 10 6 -0.000000163 0.000000004 0.000000094 11 6 -0.000000007 -0.000000351 -0.000001721 12 6 0.000000171 -0.000001464 0.000001297 13 6 -0.000000195 0.000000398 -0.000000028 14 6 -0.000000029 0.000001106 -0.000002871 15 6 0.000000312 -0.000001041 -0.000001731 16 6 0.000000251 -0.000000708 -0.000000556 17 6 -0.000000084 0.000001959 0.000000567 18 6 0.000000073 -0.000001200 -0.000001635 19 6 0.000000173 -0.000000494 -0.000000359 20 6 -0.000000226 0.000002386 0.000000172 21 6 0.000000020 -0.000001660 0.000003736 22 6 0.000000459 -0.000002797 -0.000001884 23 6 -0.000000170 0.000001083 -0.000000097 24 6 0.000000088 -0.000000447 -0.000001167 25 6 -0.000000426 0.000000437 0.000005201 26 6 0.000000166 -0.000001368 -0.000001288 27 6 -0.000000113 0.000001232 -0.000000735 28 6 0.000000128 -0.000000620 -0.000000998 29 6 -0.000000236 0.000001972 -0.000000408 30 6 -0.000000066 0.000001091 -0.000000644 31 6 -0.000000296 0.000001782 -0.000000217 32 1 0.000000268 -0.000001350 -0.000002128 33 1 0.000000151 -0.000001468 0.000001439 34 1 0.000000281 -0.000002477 0.000000859 35 1 -0.000000160 0.000002065 -0.000002433 36 1 -0.000000051 0.000001581 -0.000002897 37 1 0.000000074 0.000000717 -0.000004101 38 1 -0.000000257 0.000001573 0.000001792 39 1 -0.000000406 0.000002934 0.000000636 40 1 0.000000180 -0.000001457 -0.000000823 41 1 -0.000000483 0.000003569 0.000000499 42 1 0.000000301 -0.000003016 0.000003355 43 1 0.000000530 -0.000003820 -0.000001998 44 1 -0.000000354 0.000001168 0.000006067 45 1 0.000000406 -0.000002652 -0.000001614 46 1 -0.000000191 0.000001937 -0.000000624 47 1 0.000000213 -0.000001342 -0.000001080 48 1 -0.000000396 0.000003283 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000045 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 104 DE= 2.73D-12 DEPred=-3.15D-12 R=-8.67D-01 Trust test=-8.67D-01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00028 0.00223 0.00310 0.00345 0.00473 Eigenvalues --- 0.00545 0.00992 0.01216 0.01404 0.01493 Eigenvalues --- 0.01801 0.01829 0.01933 0.02063 0.02066 Eigenvalues --- 0.02129 0.02131 0.02148 0.02162 0.02175 Eigenvalues --- 0.02187 0.02190 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02449 Eigenvalues --- 0.02506 0.02771 0.02953 0.03818 0.03865 Eigenvalues --- 0.04780 0.04895 0.05265 0.05596 0.05634 Eigenvalues --- 0.05677 0.05869 0.06104 0.06434 0.06783 Eigenvalues --- 0.07348 0.07907 0.08884 0.09340 0.12345 Eigenvalues --- 0.13808 0.14737 0.15472 0.15936 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16028 0.16042 Eigenvalues --- 0.16071 0.16118 0.16313 0.16537 0.17421 Eigenvalues --- 0.18093 0.18485 0.19893 0.21436 0.22162 Eigenvalues --- 0.22536 0.22836 0.23132 0.23688 0.24033 Eigenvalues --- 0.24149 0.24435 0.24764 0.24966 0.25014 Eigenvalues --- 0.25433 0.25805 0.25892 0.26521 0.26725 Eigenvalues --- 0.28202 0.28652 0.29369 0.30904 0.31850 Eigenvalues --- 0.32616 0.33100 0.34144 0.34443 0.34481 Eigenvalues --- 0.34524 0.34546 0.34786 0.35034 0.35341 Eigenvalues --- 0.35400 0.35431 0.35472 0.35500 0.35560 Eigenvalues --- 0.35587 0.35626 0.35885 0.36112 0.36192 Eigenvalues --- 0.38905 0.41106 0.41810 0.42078 0.42423 Eigenvalues --- 0.42932 0.43633 0.44278 0.45952 0.45983 Eigenvalues --- 0.46625 0.47013 0.47321 0.47543 0.47702 Eigenvalues --- 0.47746 0.48670 0.50100 0.51804 0.52232 Eigenvalues --- 0.53350 0.55114 0.55300 0.57206 0.61275 Eigenvalues --- 0.63042 0.65121 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.30902019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41036 0.58964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.055972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714692 2.562757 2 9 0 -3.569171 -1.142488 1.732037 3 9 0 -7.010388 -1.112126 -1.438010 4 8 0 -0.873535 0.290034 -1.258594 5 7 0 -2.130534 2.040723 0.730523 6 7 0 1.550230 -1.017788 0.229947 7 7 0 -1.823184 2.743051 -0.382429 8 7 0 -3.484547 3.761618 0.750803 9 7 0 8.660733 0.930181 -1.670589 10 6 0 -1.561268 -0.209905 -0.138849 11 6 0 -0.886746 -1.562358 0.256229 12 6 0 -1.438014 0.801600 1.025485 13 6 0 -3.038200 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940630 15 6 0 0.478386 -1.383442 0.866274 16 6 0 -3.968976 -0.907359 0.461956 17 6 0 -3.519366 -0.242671 -1.770084 18 6 0 2.652127 -0.968656 1.055304 19 6 0 -5.304185 -1.134713 0.170933 20 6 0 -4.851024 -0.456765 -2.113530 21 6 0 -3.121944 2.659749 1.390033 22 6 0 2.404188 -1.316195 2.361076 23 6 0 -5.722448 -0.899762 -1.130592 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665472 3.762668 -0.326785 26 6 0 5.113891 -0.523137 1.273419 27 6 0 4.033602 -0.211571 -0.863670 28 6 0 6.325803 -0.139736 0.723529 29 6 0 5.240568 0.173462 -1.425451 30 6 0 6.396665 0.211827 -0.633137 31 6 0 7.644498 0.607735 -1.204973 32 1 0 -1.527098 -2.012025 1.021023 33 1 0 -0.380003 1.026580 1.182283 34 1 0 -1.859176 0.401386 1.947525 35 1 0 -0.152177 -2.100726 -1.710636 36 1 0 -1.796867 -2.678101 -1.370164 37 1 0 -0.403999 -3.479871 -0.623396 38 1 0 -1.072142 1.245311 -1.315351 39 1 0 -2.815614 0.095392 -2.522222 40 1 0 -5.989095 -1.482376 0.935049 41 1 0 -5.210913 -0.286388 -3.121917 42 1 0 -3.535345 2.283136 2.315310 43 1 0 3.087301 -1.361186 3.197149 44 1 0 -2.679758 4.528939 -1.089837 45 1 0 5.081137 -0.792806 2.323728 46 1 0 3.135040 -0.242786 -1.469270 47 1 0 7.219541 -0.111152 1.337574 48 1 0 5.294133 0.445267 -2.474350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611107 4.273458 6.297556 0.000000 5 N 5.076042 3.633943 6.201288 2.932839 0.000000 6 N 2.562360 5.336674 8.722107 3.130621 4.811766 7 N 5.930806 4.755718 6.548567 2.772506 1.351440 8 N 7.156607 5.002023 6.401238 4.786121 2.189804 9 N 9.352697 12.862518 15.805351 9.564611 11.110809 10 C 3.861585 2.898551 5.674040 1.405967 2.478952 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672709 2.969936 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081977 6.380816 2.822686 5.029222 15 C 1.749960 4.146121 7.839966 3.023785 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660024 18 C 2.538005 6.260410 9.980050 4.400990 5.660008 19 C 6.536681 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661239 21 C 5.959394 3.843694 6.111045 4.205486 1.342028 22 C 1.711999 6.008901 10.154258 5.140569 5.872930 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641451 11.141176 5.200953 6.618779 25 C 7.072938 5.395922 6.623952 4.017275 2.090252 26 C 4.702434 8.717196 12.437721 6.551459 7.703883 27 C 4.977162 8.087426 11.095521 4.948492 6.753581 28 C 6.077531 9.996655 13.545176 7.479571 8.732931 29 C 6.294672 9.450553 12.318231 6.117490 7.903672 30 C 6.767082 10.331801 13.496286 7.297474 8.827092 31 C 8.191656 11.723296 14.757300 8.524124 10.067316 32 H 2.767172 2.330601 6.076441 3.305038 4.107712 33 H 3.271165 3.895880 7.443253 2.596912 2.072905 34 H 3.416399 2.313885 6.347248 3.356052 2.059650 35 H 4.384917 4.944296 6.934458 2.537800 5.198534 36 H 4.784357 3.888807 5.444050 3.110436 5.176052 37 H 3.821328 4.585819 7.064997 3.851769 5.940621 38 H 5.208351 4.606877 6.390252 0.977354 2.436899 39 H 6.469740 4.494320 4.497749 2.325147 3.851492 40 H 6.938204 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453941 42 H 5.866914 3.475090 6.139311 4.881647 2.131621 43 H 2.446120 6.819311 11.113508 6.186145 6.699480 44 H 8.006105 6.396805 7.120197 4.610774 3.131545 45 H 4.433169 8.677569 12.667187 7.033044 7.910462 46 H 4.909698 7.483600 10.182654 4.049315 6.146525 47 H 6.775566 10.845071 14.532608 8.508755 9.613687 48 H 7.118541 9.938452 12.445912 6.288266 8.242717 6 7 8 9 10 6 N 0.000000 7 N 5.089090 0.000000 8 N 6.961536 2.254290 0.000000 9 N 7.613532 10.717199 12.703857 0.000000 10 C 3.235754 2.974539 4.501498 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587848 2.428953 3.609079 10.453231 1.547258 13 C 4.676121 3.424842 4.416674 11.841353 1.535096 14 C 3.026086 5.383555 7.029983 10.099547 2.553912 15 C 1.299024 4.887169 6.495368 8.873518 2.558837 16 C 5.525184 4.317743 4.702920 12.939623 2.577686 17 C 5.504701 3.703668 4.731851 12.236842 2.548754 18 C 1.377609 5.989345 7.754159 6.865815 4.444592 19 C 6.855665 5.240290 5.255606 14.236359 3.867901 20 C 6.839786 4.733218 5.278866 13.589974 3.844840 21 C 6.057993 2.198941 1.324467 12.295946 3.606675 22 C 2.315168 6.471087 7.940678 7.774630 4.816466 23 C 7.399786 5.388329 5.502391 14.509175 4.332998 24 C 2.454814 6.710183 8.605025 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752094 4.127460 26 C 3.746091 7.844286 9.621091 4.833156 6.830108 27 C 2.830746 6.577486 8.655364 4.833741 5.641626 28 C 4.880645 8.714332 10.557664 3.511186 7.934388 29 C 4.216398 7.588627 9.681868 3.511445 6.933057 30 C 5.073934 8.604410 10.590310 2.591977 7.984415 31 C 6.468495 9.740284 11.731482 1.163402 9.303294 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968532 2.734478 4.159904 9.480668 2.160942 34 H 4.072858 3.303541 3.919839 11.137273 2.194398 35 H 2.799429 5.293257 7.178471 9.319623 2.833946 36 H 4.064486 5.510463 6.986898 11.066677 2.768326 37 H 3.257154 6.387246 7.988577 10.134817 3.502389 38 H 3.792940 1.917715 4.052221 9.744452 1.934181 39 H 5.279601 3.545945 4.959977 11.538140 2.710545 40 H 7.586463 6.078224 5.814309 15.074058 4.730549 41 H 7.581753 5.306506 5.862138 14.000319 4.714281 42 H 6.411545 3.228129 2.153177 12.902023 4.016856 43 H 3.359285 7.332871 8.684291 7.746508 5.836397 44 H 7.099352 2.103221 2.150447 11.911971 4.961052 45 H 4.111186 8.215548 9.827910 5.633539 7.108137 46 H 2.449406 5.889009 8.048782 5.652403 4.881230 47 H 5.847214 9.637207 11.398251 3.494347 8.904616 48 H 4.844643 7.766089 9.922954 3.495020 7.271887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505906 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815318 4.491008 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456899 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834995 5.829536 20 C 4.749062 4.804741 2.442773 4.687734 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439125 22 C 3.914234 4.585998 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178735 6.532363 24 C 4.942829 5.583199 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689086 8.337991 6.625883 4.732209 27 C 5.223852 5.876564 7.086682 5.359276 4.123779 28 C 7.366348 7.826503 9.445898 7.697995 5.979922 29 C 6.586736 7.141786 8.356875 6.633987 5.509477 30 C 7.548959 8.030010 9.459889 7.706675 6.310241 31 C 8.923370 9.354386 10.760398 9.011883 7.720622 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828877 4.236819 3.133513 35 H 2.167484 4.190850 3.542969 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410447 2.733059 3.787207 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608333 6.468603 41 H 5.633683 5.711342 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408213 5.626147 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835708 8.595094 6.947569 4.863984 46 H 4.570927 5.312943 6.256294 4.578629 3.716675 47 H 8.305853 8.711129 10.422626 8.681127 6.876337 48 H 7.049105 7.595896 8.616008 6.950707 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309098 6.827683 4.543823 4.997733 22 C 6.662659 7.301194 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809783 1.470284 9.276023 9.177970 25 C 4.912270 4.342233 7.250687 5.585237 5.076683 26 C 9.127134 9.158314 2.511244 10.494084 10.524988 27 C 8.141417 7.607226 2.482763 9.440173 8.975458 28 C 10.326671 10.156577 3.780619 11.685544 11.535635 29 C 9.462884 8.776582 3.762792 10.744839 10.134637 30 C 10.483240 9.991341 4.273867 11.805489 11.364378 31 C 11.829917 11.210459 5.702423 13.137641 12.573651 32 H 2.737812 3.858760 4.307634 3.969725 4.826256 33 H 4.140015 4.492557 3.631928 5.471890 5.749150 34 H 2.893266 4.122094 4.798429 4.169408 5.116615 35 H 4.551069 3.846279 4.098308 5.569260 4.994406 36 H 3.348170 3.009694 5.347770 4.130170 3.849000 37 H 4.528230 4.636795 4.296992 5.490222 5.579937 38 H 4.022991 2.899962 4.938809 5.077770 4.220676 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715134 4.803165 7.102575 4.405547 5.371470 43 H 7.581443 8.341015 2.220576 8.923357 9.593659 44 H 5.798576 4.892437 7.953249 6.368211 5.533498 45 H 9.240339 9.540996 2.745891 10.611613 10.883474 46 H 7.391775 6.661202 2.670873 8.643281 8.014866 47 H 11.250936 11.180293 4.655777 12.619525 12.558985 48 H 9.811049 8.868316 4.630101 11.037128 10.191569 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078020 8.854794 0.000000 24 C 7.823393 2.538618 9.812040 0.000000 25 C 2.090996 7.662957 5.632891 7.946815 0.000000 26 C 8.830252 3.025629 11.106186 1.403779 9.024815 27 C 8.032776 3.778118 9.783934 1.403216 7.807715 28 C 9.876298 4.409611 12.213752 2.425954 9.857735 29 C 9.167343 4.960031 11.019368 2.426836 8.751853 30 C 10.034414 5.219198 12.180147 2.803776 9.737795 31 C 11.263262 6.624126 13.451889 4.232350 10.817592 32 H 4.950270 4.211286 4.844331 5.688427 6.038176 33 H 3.198225 3.824900 6.132039 4.663762 3.871284 34 H 2.646807 4.614908 5.108098 6.065282 4.137732 35 H 6.410599 4.871276 5.727711 4.901457 6.527717 36 H 6.153629 5.781505 4.316256 6.398552 6.582296 37 H 7.009711 4.634057 5.932968 5.355668 7.593195 38 H 3.677150 5.671181 5.124531 5.635064 3.138957 39 H 4.687803 7.285980 3.372928 7.434841 4.276844 40 H 5.058139 8.515185 2.162733 9.989956 6.336339 41 H 5.779378 9.439993 2.145523 9.850650 5.539575 42 H 1.081145 6.945166 5.175761 8.213030 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471505 44 H 3.136743 8.480619 6.223376 8.508375 1.081491 45 H 8.948881 2.727890 11.342893 2.165832 9.369500 46 H 7.466603 4.044490 8.888273 2.147339 7.141070 47 H 10.706397 5.068264 13.198819 3.408811 10.746630 48 H 9.521961 5.902192 11.179438 3.409985 8.886648 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709010 5.019845 6.821919 6.254510 7.062775 34 H 7.066316 6.557695 8.293663 7.863541 8.651859 35 H 6.254986 4.669797 7.192695 5.859604 7.028246 36 H 7.706554 6.350959 8.763824 7.593415 8.719453 37 H 6.541200 5.516504 7.632885 6.771356 7.738072 38 H 6.935138 5.328709 7.797754 6.404005 7.570771 39 H 8.812861 7.053848 9.703385 8.130871 9.404694 40 H 11.149482 10.261813 12.389678 11.593925 12.599071 41 H 11.223930 9.516635 12.161611 10.598250 11.881839 42 H 9.152595 8.580119 10.278439 9.770397 10.565439 43 H 2.917213 4.325200 4.254248 5.325423 5.300694 44 H 9.583810 8.221483 10.304608 9.045130 10.061187 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382543 3.251915 0.000000 34 H 10.015020 2.606383 1.778881 0.000000 35 H 8.269196 3.059450 4.266254 4.749373 0.000000 36 H 9.998168 2.496840 4.716688 4.527050 1.776031 37 H 9.045720 2.473870 4.854806 4.877635 1.774132 38 H 8.740623 4.034337 2.600976 3.460924 3.492642 39 H 10.555168 4.319267 4.530195 4.581162 3.546195 40 H 13.957905 4.494145 6.149626 4.650796 6.438292 41 H 13.028266 5.806227 6.602099 6.116079 5.556468 42 H 11.840112 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667259 5.397763 5.926845 44 H 11.044426 6.969116 4.766332 5.189954 7.122255 45 H 4.580836 6.844874 5.868314 7.052345 6.736047 46 H 4.596569 5.573804 4.582307 6.085362 3.783648 47 H 2.676179 8.956406 7.685805 9.113607 8.221448 48 H 2.676178 8.048920 6.775301 8.409800 6.060333 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171331 4.712104 2.412166 0.000000 40 H 4.931383 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420194 7.187042 4.508454 5.357793 4.701606 43 H 6.815402 5.592366 6.667642 8.347288 9.354825 44 H 7.266326 8.338926 3.662991 4.661172 7.154564 45 H 8.031570 6.781783 7.433685 9.307567 11.178282 46 H 5.501298 4.870217 4.465255 6.052549 9.516678 47 H 9.757903 8.562244 8.810789 10.753837 13.285719 48 H 7.826681 7.162503 6.520185 8.117432 11.943662 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485520 7.610398 0.000000 44 H 5.807192 4.167815 9.291436 0.000000 45 H 11.654948 9.149058 2.249734 10.010239 0.000000 46 H 8.508118 8.074488 4.798808 7.531613 4.298448 47 H 13.207344 11.061472 4.700639 11.199057 2.451514 48 H 10.550386 10.211675 6.348172 9.065109 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121385425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2795 2558. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000499 -0.000003109 -0.000002164 2 9 0.000000331 -0.000002334 -0.000000717 3 9 -0.000000077 0.000001426 -0.000000192 4 8 -0.000000211 0.000001500 0.000000594 5 7 0.000000120 -0.000001022 0.000002773 6 7 -0.000000008 -0.000000251 -0.000001401 7 7 -0.000000279 0.000000380 0.000003878 8 7 -0.000000152 -0.000000966 0.000005188 9 7 -0.000000308 0.000002430 -0.000000017 10 6 0.000000083 0.000000123 0.000000090 11 6 0.000000179 -0.000000403 -0.000001645 12 6 0.000000094 -0.000001300 0.000001330 13 6 0.000000061 0.000000430 0.000000048 14 6 -0.000000016 0.000001097 -0.000002836 15 6 0.000000115 -0.000001078 -0.000001656 16 6 0.000000010 -0.000000825 -0.000000333 17 6 -0.000000376 0.000002003 0.000000172 18 6 0.000000289 -0.000001195 -0.000001373 19 6 0.000000001 -0.000000479 -0.000000593 20 6 -0.000000335 0.000002322 0.000000339 21 6 0.000000116 -0.000001963 0.000003880 22 6 0.000000384 -0.000002828 -0.000001843 23 6 -0.000000102 0.000001101 -0.000000158 24 6 0.000000096 -0.000000443 -0.000001164 25 6 -0.000000125 0.000000149 0.000005122 26 6 0.000000241 -0.000001343 -0.000001280 27 6 -0.000000128 0.000001222 -0.000000737 28 6 0.000000110 -0.000000615 -0.000001001 29 6 -0.000000210 0.000001980 -0.000000474 30 6 -0.000000120 0.000001036 -0.000000530 31 6 -0.000000158 0.000001836 -0.000000302 32 1 0.000000224 -0.000001353 -0.000002132 33 1 0.000000103 -0.000001517 0.000001426 34 1 0.000000260 -0.000002525 0.000000908 35 1 -0.000000152 0.000002076 -0.000002458 36 1 -0.000000100 0.000001572 -0.000002923 37 1 0.000000068 0.000000727 -0.000004107 38 1 -0.000000256 0.000001523 0.000001811 39 1 -0.000000365 0.000002954 0.000000655 40 1 0.000000228 -0.000001455 -0.000000818 41 1 -0.000000429 0.000003569 0.000000566 42 1 0.000000192 -0.000003068 0.000003518 43 1 0.000000536 -0.000003807 -0.000002030 44 1 -0.000000386 0.000001200 0.000006092 45 1 0.000000369 -0.000002638 -0.000001616 46 1 -0.000000223 0.000001926 -0.000000665 47 1 0.000000193 -0.000001324 -0.000001100 48 1 -0.000000387 0.000003260 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 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 0.000000028 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 105 DE= -1.59D-11 DEPred=-5.06D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00038 0.00208 0.00292 0.00327 0.00458 Eigenvalues --- 0.00557 0.00994 0.01219 0.01403 0.01496 Eigenvalues --- 0.01802 0.01835 0.01934 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02161 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02213 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02448 Eigenvalues --- 0.02506 0.02759 0.02958 0.03793 0.03852 Eigenvalues --- 0.04772 0.04920 0.05287 0.05594 0.05633 Eigenvalues --- 0.05674 0.05888 0.06103 0.06435 0.06769 Eigenvalues --- 0.07325 0.07973 0.08845 0.09344 0.12357 Eigenvalues --- 0.13761 0.14695 0.15191 0.15936 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16026 0.16043 Eigenvalues --- 0.16057 0.16112 0.16312 0.16519 0.17411 Eigenvalues --- 0.18152 0.18506 0.19824 0.21339 0.22058 Eigenvalues --- 0.22495 0.22820 0.23146 0.23730 0.24005 Eigenvalues --- 0.24146 0.24419 0.24766 0.24967 0.25017 Eigenvalues --- 0.25407 0.25812 0.25900 0.26489 0.26749 Eigenvalues --- 0.28186 0.28619 0.29381 0.30784 0.31632 Eigenvalues --- 0.32643 0.33254 0.33950 0.34442 0.34467 Eigenvalues --- 0.34521 0.34548 0.34781 0.35007 0.35313 Eigenvalues --- 0.35400 0.35424 0.35451 0.35498 0.35549 Eigenvalues --- 0.35587 0.35637 0.35881 0.36108 0.36222 Eigenvalues --- 0.38910 0.41022 0.41750 0.42051 0.42415 Eigenvalues --- 0.42880 0.43632 0.44292 0.45486 0.45968 Eigenvalues --- 0.46634 0.46950 0.47293 0.47520 0.47704 Eigenvalues --- 0.47760 0.48669 0.49906 0.51958 0.52265 Eigenvalues --- 0.53347 0.54967 0.55326 0.57110 0.61389 Eigenvalues --- 0.62917 0.65317 1.25982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.54952783D-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: 0.66786 0.33214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 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0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11762 -0.00000 -0.00000 0.00000 -0.00000 -3.11762 D90 0.02433 -0.00000 -0.00000 0.00000 -0.00000 0.02433 D91 0.02311 -0.00000 -0.00000 0.00000 -0.00000 0.02311 D92 -3.11813 -0.00000 -0.00000 0.00000 -0.00000 -3.11813 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.490350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714683 2.562760 2 9 0 -3.569173 -1.142492 1.732035 3 9 0 -7.010385 -1.112130 -1.438019 4 8 0 -0.873534 0.290039 -1.258589 5 7 0 -2.130539 2.040724 0.730527 6 7 0 1.550231 -1.017786 0.229947 7 7 0 -1.823186 2.743054 -0.382423 8 7 0 -3.484556 3.761616 0.750805 9 7 0 8.660736 0.930168 -1.670596 10 6 0 -1.561268 -0.209903 -0.138847 11 6 0 -0.886745 -1.562355 0.256231 12 6 0 -1.438018 0.801601 1.025489 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513853 -0.940628 15 6 0 0.478387 -1.383437 0.866276 16 6 0 -3.968976 -0.907362 0.461953 17 6 0 -3.519364 -0.242668 -1.770084 18 6 0 2.652128 -0.968652 1.055304 19 6 0 -5.304184 -1.134718 0.170928 20 6 0 -4.851021 -0.456764 -2.113533 21 6 0 -3.121953 2.659746 1.390035 22 6 0 2.404190 -1.316188 2.361077 23 6 0 -5.722445 -0.899764 -1.130598 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665477 3.762669 -0.326780 26 6 0 5.113893 -0.523135 1.273418 27 6 0 4.033604 -0.211575 -0.863673 28 6 0 6.325805 -0.139737 0.723527 29 6 0 5.240570 0.173454 -1.425455 30 6 0 6.396668 0.211820 -0.633141 31 6 0 7.644501 0.607725 -1.204978 32 1 0 -1.527096 -2.012023 1.021025 33 1 0 -0.380007 1.026582 1.182290 34 1 0 -1.859181 0.401385 1.947528 35 1 0 -0.152177 -2.100721 -1.710634 36 1 0 -1.796865 -2.678098 -1.370162 37 1 0 -0.403996 -3.479867 -0.623395 38 1 0 -1.072141 1.245316 -1.315345 39 1 0 -2.815611 0.095398 -2.522220 40 1 0 -5.989095 -1.482384 0.935042 41 1 0 -5.210908 -0.286386 -3.121920 42 1 0 -3.535357 2.283131 2.315310 43 1 0 3.087302 -1.361177 3.197150 44 1 0 -2.679762 4.528941 -1.089830 45 1 0 5.081139 -0.792800 2.323728 46 1 0 3.135042 -0.242792 -1.469272 47 1 0 7.219543 -0.111152 1.337572 48 1 0 5.294136 0.445255 -2.474355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611104 4.273458 6.297556 0.000000 5 N 5.076039 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336676 8.722107 3.130621 4.811770 7 N 5.930801 4.755720 6.548569 2.772506 1.351440 8 N 7.156604 5.002024 6.401236 4.786120 2.189804 9 N 9.352697 12.862523 15.805350 9.564613 11.110821 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672706 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660012 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140566 5.872931 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641455 11.141175 5.200952 6.618786 25 C 7.072934 5.395924 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437721 6.551458 7.703889 27 C 4.977162 8.087430 11.095520 4.948493 6.753591 28 C 6.077531 9.996659 13.545175 7.479571 8.732939 29 C 6.294672 9.450557 12.318230 6.117492 7.903683 30 C 6.767082 10.331805 13.496285 7.297475 8.827102 31 C 8.191656 11.723301 14.757299 8.524125 10.067327 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271160 3.895880 7.443252 2.596912 2.072905 34 H 3.416399 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944293 6.934453 2.537801 5.198534 36 H 4.784358 3.888802 5.444047 3.110439 5.176052 37 H 3.821331 4.585817 7.064996 3.851769 5.940621 38 H 5.208347 4.606878 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866914 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186142 6.699480 44 H 8.006101 6.396807 7.120198 4.610773 3.131545 45 H 4.433169 8.677573 12.667188 7.033041 7.910465 46 H 4.909698 7.483604 10.182652 4.049318 6.146536 47 H 6.775566 10.845075 14.532608 8.508754 9.613694 48 H 7.118541 9.938456 12.445910 6.288269 8.242730 6 7 8 9 10 6 N 0.000000 7 N 5.089092 0.000000 8 N 6.961541 2.254290 0.000000 9 N 7.613532 10.717209 12.703873 0.000000 10 C 3.235755 2.974539 4.501497 10.398817 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587853 2.428952 3.609079 10.453241 1.547258 13 C 4.676121 3.424843 4.416672 11.841354 1.535096 14 C 3.026084 5.383556 7.029981 10.099543 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702919 12.939626 2.577686 17 C 5.504700 3.703668 4.731848 12.236841 2.548754 18 C 1.377609 5.989346 7.754163 6.865815 4.444593 19 C 6.855666 5.240291 5.255605 14.236360 3.867901 20 C 6.839786 4.733219 5.278863 13.589972 3.844840 21 C 6.057999 2.198941 1.324467 12.295961 3.606674 22 C 2.315168 6.471085 7.940679 7.774630 4.816466 23 C 7.399786 5.388331 5.502389 14.509175 4.332998 24 C 2.454814 6.710187 8.605033 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752107 4.127460 26 C 3.746091 7.844289 9.621099 4.833156 6.830109 27 C 2.830746 6.577494 8.655375 4.833741 5.641629 28 C 4.880645 8.714337 10.557674 3.511186 7.934389 29 C 4.216399 7.588637 9.681882 3.511445 6.933061 30 C 5.073934 8.604418 10.590322 2.591977 7.984417 31 C 6.468495 9.740294 11.731496 1.163402 9.303297 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968538 2.734477 4.159905 9.480680 2.160943 34 H 4.072864 3.303541 3.919839 11.137284 2.194398 35 H 2.799428 5.293258 7.178470 9.319620 2.833946 36 H 4.064485 5.510464 6.986896 11.066674 2.768327 37 H 3.257151 6.387246 7.988576 10.134811 3.502389 38 H 3.792941 1.917716 4.052220 9.744456 1.934181 39 H 5.279600 3.545945 4.959974 11.538138 2.710545 40 H 7.586464 6.078226 5.814309 15.074060 4.730549 41 H 7.581752 5.306506 5.862134 14.000316 4.714281 42 H 6.411551 3.228129 2.153177 12.902040 4.016855 43 H 3.359285 7.332868 8.684292 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911983 4.961052 45 H 4.111186 8.215548 9.827915 5.633539 7.108137 46 H 2.449406 5.889019 8.048794 5.652403 4.881234 47 H 5.847214 9.637210 11.398261 3.494347 8.904617 48 H 4.844643 7.766102 9.922970 3.495020 7.271891 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583205 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689091 8.337992 6.625881 4.732209 27 C 5.223852 5.876573 7.086683 5.359273 4.123779 28 C 7.366348 7.826509 9.445899 7.697993 5.979922 29 C 6.586736 7.141795 8.356876 6.633984 5.509477 30 C 7.548959 8.030019 9.459890 7.706672 6.310241 31 C 8.923370 9.354396 10.760399 9.011880 7.720622 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092845 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835711 8.595094 6.947568 4.863984 46 H 4.570927 5.312953 6.256296 4.578626 3.716675 47 H 8.305853 8.711135 10.422627 8.681126 6.876337 48 H 7.049105 7.595906 8.616009 6.950703 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309095 6.827689 4.543821 4.997730 22 C 6.662661 7.301194 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809782 1.470284 9.276024 9.177969 25 C 4.912271 4.342232 7.250689 5.585238 5.076683 26 C 9.127137 9.158313 2.511244 10.494086 10.524987 27 C 8.141419 7.607225 2.482763 9.440174 8.975457 28 C 10.326674 10.156576 3.780619 11.685546 11.535634 29 C 9.462886 8.776581 3.762792 10.744840 10.134635 30 C 10.483242 9.991340 4.273867 11.805491 11.364377 31 C 11.829919 11.210459 5.702423 13.137643 12.573650 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122093 4.798435 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348167 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636795 4.296990 5.490220 5.579937 38 H 4.022992 2.899963 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102583 4.405543 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892437 7.953250 6.368213 5.533497 45 H 9.240342 9.540995 2.745891 10.611615 10.883474 46 H 7.391776 6.661201 2.670873 8.643282 8.014864 47 H 11.250938 11.180293 4.655777 12.619527 12.558984 48 H 9.811051 8.868315 4.630101 11.037129 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823402 2.538618 9.812040 0.000000 25 C 2.090996 7.662956 5.632891 7.946820 0.000000 26 C 8.830260 3.025629 11.106186 1.403779 9.024819 27 C 8.032788 3.778118 9.783933 1.403216 7.807725 28 C 9.876308 4.409611 12.213753 2.425954 9.857742 29 C 9.167356 4.960031 11.019367 2.426836 8.751865 30 C 10.034426 5.219198 12.180147 2.803776 9.737806 31 C 11.263277 6.624126 13.451888 4.232350 10.817604 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663770 3.871284 34 H 2.646807 4.614912 5.108097 6.065289 4.137732 35 H 6.410598 4.871277 5.727707 4.901456 6.527716 36 H 6.153627 5.781506 4.316253 6.398551 6.582296 37 H 7.009710 4.634057 5.932967 5.355664 7.593195 38 H 3.677149 5.671178 5.124532 5.635064 3.138957 39 H 4.687800 7.285978 3.372928 7.434839 4.276842 40 H 5.058138 8.515188 2.162733 9.989958 6.336340 41 H 5.779374 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945171 5.175756 8.213040 3.150613 43 H 7.615007 1.080595 9.826187 2.948847 8.471503 44 H 3.136743 8.480616 6.223378 8.508379 1.081491 45 H 8.948886 2.727890 11.342894 2.165832 9.369502 46 H 7.466615 4.044490 8.888273 2.147339 7.141080 47 H 10.706407 5.068264 13.198819 3.408811 10.746636 48 H 9.521976 5.902192 11.179437 3.409985 8.886662 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709017 5.019857 6.821927 6.254522 7.062786 34 H 7.066324 6.557705 8.293672 7.863551 8.651868 35 H 6.254985 4.669794 7.192694 5.859601 7.028243 36 H 7.706553 6.350956 8.763822 7.593412 8.719450 37 H 6.541197 5.516498 7.632881 6.771350 7.738066 38 H 6.935138 5.328713 7.797755 6.404010 7.570774 39 H 8.812859 7.053847 9.703383 8.130870 9.404693 40 H 11.149484 10.261814 12.389681 11.593926 12.599073 41 H 11.223928 9.516632 12.161608 10.598247 11.881837 42 H 9.152606 8.580131 10.278452 9.770412 10.565453 43 H 2.917213 4.325200 4.254248 5.325423 5.300694 44 H 9.583813 8.221492 10.304613 9.045141 10.061196 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382554 3.251913 0.000000 34 H 10.015031 2.606382 1.778881 0.000000 35 H 8.269193 3.059450 4.266256 4.749374 0.000000 36 H 9.998166 2.496839 4.716689 4.527048 1.776031 37 H 9.045714 2.473871 4.854807 4.877635 1.774132 38 H 8.740626 4.034336 2.600976 3.460924 3.492642 39 H 10.555166 4.319269 4.530194 4.581161 3.546194 40 H 13.957907 4.494146 6.149626 4.650796 6.438288 41 H 13.028263 5.806229 6.602099 6.116078 5.556465 42 H 11.840127 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667258 5.397766 5.926846 44 H 11.044437 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844874 5.868318 7.052350 6.736047 46 H 4.596569 5.573804 4.582320 6.085372 3.783644 47 H 2.676179 8.956406 7.685813 9.113615 8.221447 48 H 2.676178 8.048920 6.775315 8.409811 6.060329 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412166 0.000000 40 H 4.931378 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420191 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592367 6.667638 8.347286 9.354828 44 H 7.266327 8.338926 3.662990 4.661170 7.154566 45 H 8.031570 6.781781 7.433682 9.307565 11.178285 46 H 5.501295 4.870210 4.465260 6.052548 9.516679 47 H 9.757902 8.562240 8.810789 10.753835 13.285722 48 H 7.826678 7.162495 6.520191 8.117431 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807191 4.167815 9.291433 0.000000 45 H 11.654946 9.149066 2.249734 10.010239 0.000000 46 H 8.508115 8.074500 4.798809 7.531623 4.298448 47 H 13.207342 11.061484 4.700639 11.199061 2.451514 48 H 10.550383 10.211690 6.348172 9.065122 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119962673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000003114 -0.000002202 2 9 0.000000342 -0.000002330 -0.000000697 3 9 -0.000000064 0.000001430 -0.000000182 4 8 -0.000000221 0.000001485 0.000000588 5 7 0.000000122 -0.000000971 0.000002748 6 7 -0.000000027 -0.000000231 -0.000001457 7 7 -0.000000306 0.000000356 0.000003879 8 7 -0.000000157 -0.000000944 0.000005239 9 7 -0.000000276 0.000002448 -0.000000031 10 6 0.000000104 0.000000108 0.000000114 11 6 0.000000178 -0.000000383 -0.000001654 12 6 0.000000075 -0.000001298 0.000001342 13 6 0.000000069 0.000000439 0.000000018 14 6 -0.000000012 0.000001086 -0.000002851 15 6 0.000000107 -0.000001104 -0.000001583 16 6 -0.000000039 -0.000000829 -0.000000349 17 6 -0.000000378 0.000001996 0.000000171 18 6 0.000000288 -0.000001215 -0.000001317 19 6 0.000000018 -0.000000469 -0.000000593 20 6 -0.000000349 0.000002312 0.000000358 21 6 0.000000121 -0.000002012 0.000003922 22 6 0.000000359 -0.000002839 -0.000001826 23 6 -0.000000115 0.000001108 -0.000000168 24 6 0.000000104 -0.000000441 -0.000001173 25 6 -0.000000090 0.000000121 0.000005080 26 6 0.000000308 -0.000001338 -0.000001269 27 6 -0.000000104 0.000001251 -0.000000825 28 6 0.000000114 -0.000000590 -0.000001102 29 6 -0.000000113 0.000001988 -0.000000404 30 6 -0.000000050 0.000001068 -0.000000565 31 6 -0.000000370 0.000001765 -0.000000203 32 1 0.000000233 -0.000001350 -0.000002138 33 1 0.000000103 -0.000001511 0.000001429 34 1 0.000000267 -0.000002518 0.000000889 35 1 -0.000000155 0.000002075 -0.000002452 36 1 -0.000000095 0.000001574 -0.000002919 37 1 0.000000065 0.000000727 -0.000004106 38 1 -0.000000258 0.000001531 0.000001811 39 1 -0.000000354 0.000002944 0.000000658 40 1 0.000000228 -0.000001450 -0.000000817 41 1 -0.000000429 0.000003569 0.000000554 42 1 0.000000205 -0.000003043 0.000003501 43 1 0.000000535 -0.000003810 -0.000002032 44 1 -0.000000395 0.000001206 0.000006086 45 1 0.000000373 -0.000002647 -0.000001606 46 1 -0.000000234 0.000001926 -0.000000655 47 1 0.000000170 -0.000001335 -0.000001096 48 1 -0.000000409 0.000003264 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000033 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 106 DE= -1.00D-11 DEPred=-1.49D-12 R= 6.71D+00 Trust test= 6.71D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00034 0.00219 0.00308 0.00339 0.00469 Eigenvalues --- 0.00547 0.00994 0.01228 0.01404 0.01495 Eigenvalues --- 0.01802 0.01838 0.01933 0.02063 0.02066 Eigenvalues --- 0.02129 0.02131 0.02147 0.02163 0.02175 Eigenvalues --- 0.02188 0.02190 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02447 Eigenvalues --- 0.02506 0.02769 0.02960 0.03808 0.03846 Eigenvalues --- 0.04773 0.04913 0.05278 0.05594 0.05626 Eigenvalues --- 0.05678 0.05876 0.06091 0.06444 0.06772 Eigenvalues --- 0.07334 0.07949 0.08872 0.09344 0.12368 Eigenvalues --- 0.13838 0.14668 0.15229 0.15936 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16026 0.16044 Eigenvalues --- 0.16064 0.16117 0.16305 0.16516 0.17412 Eigenvalues --- 0.18131 0.18522 0.19800 0.21413 0.22108 Eigenvalues --- 0.22509 0.22825 0.23160 0.23739 0.24015 Eigenvalues --- 0.24143 0.24434 0.24768 0.24968 0.25024 Eigenvalues --- 0.25412 0.25825 0.25907 0.26506 0.26790 Eigenvalues --- 0.28196 0.28606 0.29376 0.31006 0.31748 Eigenvalues --- 0.32700 0.33028 0.34155 0.34442 0.34502 Eigenvalues --- 0.34528 0.34553 0.34787 0.35024 0.35314 Eigenvalues --- 0.35400 0.35427 0.35470 0.35500 0.35564 Eigenvalues --- 0.35587 0.35643 0.35890 0.36116 0.36177 Eigenvalues --- 0.39052 0.41105 0.41729 0.42220 0.42415 Eigenvalues --- 0.42948 0.43783 0.44350 0.45569 0.45963 Eigenvalues --- 0.46627 0.47109 0.47288 0.47525 0.47704 Eigenvalues --- 0.47800 0.48671 0.50112 0.52014 0.52189 Eigenvalues --- 0.53335 0.55018 0.55371 0.57089 0.61286 Eigenvalues --- 0.62864 0.65209 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.64304437D-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: 0.73149 0.26851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.030833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714693 2.562758 2 9 0 -3.569173 -1.142489 1.732036 3 9 0 -7.010387 -1.112125 -1.438014 4 8 0 -0.873534 0.290034 -1.258592 5 7 0 -2.130534 2.040723 0.730524 6 7 0 1.550229 -1.017789 0.229948 7 7 0 -1.823182 2.743051 -0.382428 8 7 0 -3.484546 3.761619 0.750802 9 7 0 8.660731 0.930183 -1.670592 10 6 0 -1.561268 -0.209905 -0.138848 11 6 0 -0.886746 -1.562359 0.256230 12 6 0 -1.438015 0.801600 1.025487 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805345 -2.513857 -0.940628 15 6 0 0.478386 -1.383442 0.866276 16 6 0 -3.968977 -0.907360 0.461955 17 6 0 -3.519365 -0.242670 -1.770084 18 6 0 2.652127 -0.968657 1.055304 19 6 0 -5.304185 -1.134714 0.170931 20 6 0 -4.851022 -0.456764 -2.113531 21 6 0 -3.121944 2.659749 1.390033 22 6 0 2.404189 -1.316196 2.361076 23 6 0 -5.722447 -0.899761 -1.130595 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665470 3.762668 -0.326785 26 6 0 5.113891 -0.523135 1.273418 27 6 0 4.033602 -0.211573 -0.863671 28 6 0 6.325802 -0.139733 0.723528 29 6 0 5.240567 0.173460 -1.425452 30 6 0 6.396664 0.211827 -0.633139 31 6 0 7.644496 0.607736 -1.204975 32 1 0 -1.527098 -2.012025 1.021025 33 1 0 -0.380004 1.026579 1.182286 34 1 0 -1.859178 0.401385 1.947526 35 1 0 -0.152178 -2.100726 -1.710634 36 1 0 -1.796868 -2.678101 -1.370162 37 1 0 -0.404000 -3.479871 -0.623394 38 1 0 -1.072140 1.245311 -1.315349 39 1 0 -2.815611 0.095394 -2.522221 40 1 0 -5.989096 -1.482377 0.935045 41 1 0 -5.210910 -0.286387 -3.121919 42 1 0 -3.535347 2.283136 2.315310 43 1 0 3.087302 -1.361188 3.197149 44 1 0 -2.679754 4.528939 -1.089836 45 1 0 5.081138 -0.792802 2.323728 46 1 0 3.135039 -0.242790 -1.469271 47 1 0 7.219540 -0.111147 1.337573 48 1 0 5.294132 0.445263 -2.474352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076043 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336675 8.722106 3.130620 4.811766 7 N 5.930806 4.755719 6.548567 2.772505 1.351440 8 N 7.156609 5.002025 6.401238 4.786121 2.189804 9 N 9.352697 12.862519 15.805348 9.564608 11.110808 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081976 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660009 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843696 6.111045 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140568 5.872932 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200951 6.618779 25 C 7.072939 5.395924 6.623952 4.017274 2.090252 26 C 4.702434 8.717198 12.437721 6.551456 7.703882 27 C 4.977162 8.087427 11.095519 4.948490 6.753582 28 C 6.077531 9.996656 13.545174 7.479568 8.732930 29 C 6.294672 9.450554 12.318228 6.117488 7.903672 30 C 6.767082 10.331802 13.496284 7.297471 8.827091 31 C 8.191656 11.723297 14.757297 8.524121 10.067314 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271165 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944295 6.934456 2.537800 5.198533 36 H 4.784357 3.888805 5.444048 3.110437 5.176052 37 H 3.821328 4.585818 7.064997 3.851769 5.940621 38 H 5.208350 4.606878 6.390252 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609891 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866917 3.475092 6.139311 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186144 6.699482 44 H 8.006105 6.396806 7.120197 4.610773 3.131544 45 H 4.433170 8.677572 12.667187 7.033041 7.910460 46 H 4.909698 7.483601 10.182651 4.049314 6.146527 47 H 6.775567 10.845072 14.532606 8.508752 9.613685 48 H 7.118541 9.938452 12.445908 6.288264 8.242717 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.961536 2.254290 0.000000 9 N 7.613532 10.717196 12.703855 0.000000 10 C 3.235753 2.974539 4.501498 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587849 2.428952 3.609079 10.453231 1.547258 13 C 4.676120 3.424842 4.416674 11.841350 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939622 2.577687 17 C 5.504700 3.703668 4.731851 12.236838 2.548755 18 C 1.377609 5.989344 7.754159 6.865815 4.444592 19 C 6.855665 5.240290 5.255607 14.236357 3.867902 20 C 6.839785 4.733218 5.278865 13.589970 3.844841 21 C 6.057994 2.198941 1.324467 12.295945 3.606675 22 C 2.315168 6.471087 7.940679 7.774630 4.816466 23 C 7.399785 5.388330 5.502392 14.509172 4.332998 24 C 2.454814 6.710182 8.605025 5.395752 5.557408 25 C 6.398034 1.323694 1.353544 11.752090 4.127460 26 C 3.746091 7.844283 9.621090 4.833156 6.830107 27 C 2.830746 6.577485 8.655364 4.833741 5.641625 28 C 4.880645 8.714329 10.557662 3.511185 7.934386 29 C 4.216398 7.588626 9.681867 3.511444 6.933057 30 C 5.073934 8.604407 10.590308 2.591976 7.984413 31 C 6.468494 9.740281 11.731479 1.163402 9.303292 32 H 3.329302 4.966698 6.102425 10.940441 2.143387 33 H 2.968532 2.734478 4.159905 9.480669 2.160942 34 H 4.072860 3.303541 3.919839 11.137275 2.194398 35 H 2.799429 5.293256 7.178470 9.319623 2.833946 36 H 4.064486 5.510462 6.986897 11.066677 2.768326 37 H 3.257154 6.387245 7.988577 10.134818 3.502389 38 H 3.792939 1.917715 4.052220 9.744448 1.934181 39 H 5.279600 3.545944 4.959976 11.538135 2.710545 40 H 7.586464 6.078225 5.814311 15.074057 4.730549 41 H 7.581752 5.306506 5.862137 14.000314 4.714281 42 H 6.411546 3.228129 2.153178 12.902023 4.016856 43 H 3.359286 7.332871 8.684293 7.746508 5.836397 44 H 7.099351 2.103221 2.150446 11.911966 4.961052 45 H 4.111186 8.215544 9.827908 5.633539 7.108136 46 H 2.449406 5.889009 8.048784 5.652403 4.881230 47 H 5.847214 9.637202 11.398249 3.494346 8.904614 48 H 4.844643 7.766089 9.922954 3.495020 7.271886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585999 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583200 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689086 8.337990 6.625883 4.732209 27 C 5.223851 5.876566 7.086681 5.359276 4.123779 28 C 7.366348 7.826503 9.445897 7.697995 5.979922 29 C 6.586736 7.141787 8.356873 6.633986 5.509477 30 C 7.548958 8.030010 9.459887 7.706675 6.310241 31 C 8.923369 9.354387 10.760396 9.011883 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092845 3.427755 5.608331 6.468604 41 H 5.633683 5.711342 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943559 6.408212 5.626149 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362578 6.835708 8.595093 6.947570 4.863985 46 H 4.570927 5.312945 6.256293 4.578628 3.716675 47 H 8.305853 8.711129 10.422624 8.681128 6.876337 48 H 7.049105 7.595897 8.616006 6.950706 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309098 6.827684 4.543823 4.997733 22 C 6.662661 7.301194 1.373789 8.015529 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912271 4.342233 7.250686 5.585238 5.076683 26 C 9.127135 9.158312 2.511244 10.494085 10.524986 27 C 8.141416 7.607224 2.482763 9.440172 8.975456 28 C 10.326671 10.156575 3.780619 11.685544 11.535633 29 C 9.462884 8.776579 3.762792 10.744838 10.134634 30 C 10.483240 9.991338 4.273867 11.805489 11.364375 31 C 11.829916 11.210456 5.702423 13.137640 12.573647 32 H 2.737812 3.858761 4.307635 3.969726 4.826257 33 H 4.140015 4.492557 3.631928 5.471890 5.749150 34 H 2.893266 4.122094 4.798432 4.169408 5.116614 35 H 4.551068 3.846278 4.098308 5.569258 4.994404 36 H 3.348169 3.009694 5.347770 4.130167 3.848999 37 H 4.528229 4.636795 4.296992 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102578 4.405547 5.371470 43 H 7.581445 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953248 6.368212 5.533497 45 H 9.240340 9.540995 2.745891 10.611615 10.883473 46 H 7.391774 6.661200 2.670873 8.643280 8.014863 47 H 11.250936 11.180291 4.655777 12.619526 12.558983 48 H 9.811048 8.868313 4.630101 11.037127 10.191565 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823394 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632891 7.946813 0.000000 26 C 8.830251 3.025629 11.106185 1.403779 9.024812 27 C 8.032777 3.778118 9.783932 1.403216 7.807714 28 C 9.876297 4.409612 12.213751 2.425954 9.857732 29 C 9.167343 4.960032 11.019365 2.426836 8.751851 30 C 10.034413 5.219199 12.180145 2.803776 9.737792 31 C 11.263261 6.624127 13.451886 4.232350 10.817588 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663763 3.871284 34 H 2.646807 4.614911 5.108097 6.065284 4.137732 35 H 6.410599 4.871276 5.727709 4.901457 6.527716 36 H 6.153629 5.781505 4.316255 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355668 7.593195 38 H 3.677149 5.671180 5.124531 5.635061 3.138957 39 H 4.687803 7.285979 3.372928 7.434838 4.276843 40 H 5.058140 8.515187 2.162733 9.989957 6.336340 41 H 5.779377 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945170 5.175761 8.213032 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223377 8.508373 1.081491 45 H 8.948880 2.727891 11.342893 2.165832 9.369496 46 H 7.466605 4.044490 8.888271 2.147339 7.141070 47 H 10.706396 5.068265 13.198817 3.408811 10.746625 48 H 9.521962 5.902193 11.179435 3.409985 8.886646 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709010 5.019848 6.821919 6.254512 7.062776 34 H 7.066318 6.557698 8.293665 7.863543 8.651861 35 H 6.254986 4.669797 7.192696 5.859604 7.028246 36 H 7.706555 6.350958 8.763824 7.593415 8.719453 37 H 6.541201 5.516503 7.632886 6.771356 7.738072 38 H 6.935135 5.328707 7.797751 6.404003 7.570768 39 H 8.812858 7.053845 9.703382 8.130867 9.404691 40 H 11.149483 10.261812 12.389679 11.593924 12.599071 41 H 11.223928 9.516631 12.161607 10.598246 11.881835 42 H 9.152596 8.580121 10.278440 9.770399 10.565440 43 H 2.917214 4.325201 4.254249 5.325424 5.300694 44 H 9.583806 8.221481 10.304603 9.045127 10.061183 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382543 3.251914 0.000000 34 H 10.015022 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749373 0.000000 36 H 9.998168 2.496840 4.716688 4.527049 1.776031 37 H 9.045720 2.473871 4.854807 4.877635 1.774132 38 H 8.740619 4.034336 2.600976 3.460924 3.492642 39 H 10.555164 4.319268 4.530195 4.581161 3.546194 40 H 13.957904 4.494146 6.149626 4.650796 6.438290 41 H 13.028261 5.806228 6.602099 6.116078 5.556466 42 H 11.840112 4.914942 3.580345 2.546723 6.846335 43 H 6.635011 5.143131 4.667259 5.397767 5.926845 44 H 11.044421 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868313 7.052346 6.736048 46 H 4.596569 5.573804 4.582311 6.085365 3.783647 47 H 2.676178 8.956406 7.685805 9.113608 8.221449 48 H 2.676178 8.048920 6.775304 8.409802 6.060332 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931380 6.132864 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420194 7.187042 4.508453 5.357792 4.701607 43 H 6.815402 5.592366 6.667641 8.347288 9.354828 44 H 7.266326 8.338925 3.662990 4.661171 7.154566 45 H 8.031571 6.781785 7.433681 9.307565 11.178284 46 H 5.501297 4.870215 4.465254 6.052546 9.516678 47 H 9.757904 8.562246 8.810785 10.753833 13.285720 48 H 7.826680 7.162502 6.520183 8.117428 11.943660 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610402 0.000000 44 H 5.807191 4.167815 9.291436 0.000000 45 H 11.654946 9.149059 2.249735 10.010235 0.000000 46 H 8.508114 8.074491 4.798809 7.531613 4.298448 47 H 13.207341 11.061472 4.700640 11.199051 2.451514 48 H 10.550382 10.211676 6.348172 9.065106 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121273212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1200 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000436 -0.000003144 -0.000002054 2 9 0.000000294 -0.000002315 -0.000000815 3 9 -0.000000225 0.000001402 -0.000000231 4 8 -0.000000201 0.000001487 0.000000620 5 7 -0.000000010 -0.000001022 0.000002982 6 7 0.000000154 -0.000000231 -0.000001365 7 7 -0.000000168 0.000000359 0.000003752 8 7 -0.000000047 -0.000001162 0.000005239 9 7 -0.000000308 0.000002429 -0.000000019 10 6 -0.000000068 0.000000055 0.000000061 11 6 0.000000098 -0.000000392 -0.000001685 12 6 0.000000113 -0.000001369 0.000001299 13 6 -0.000000115 0.000000406 0.000000011 14 6 -0.000000033 0.000001097 -0.000002856 15 6 0.000000231 -0.000001064 -0.000001640 16 6 0.000000198 -0.000000753 -0.000000435 17 6 -0.000000193 0.000001985 0.000000421 18 6 0.000000187 -0.000001178 -0.000001527 19 6 0.000000113 -0.000000493 -0.000000442 20 6 -0.000000257 0.000002366 0.000000234 21 6 0.000000069 -0.000001868 0.000003849 22 6 0.000000413 -0.000002807 -0.000001903 23 6 -0.000000138 0.000001088 -0.000000128 24 6 0.000000076 -0.000000443 -0.000001172 25 6 -0.000000261 0.000000307 0.000005155 26 6 0.000000141 -0.000001362 -0.000001289 27 6 -0.000000145 0.000001206 -0.000000675 28 6 0.000000110 -0.000000641 -0.000000895 29 6 -0.000000323 0.000001968 -0.000000508 30 6 -0.000000159 0.000001035 -0.000000555 31 6 -0.000000039 0.000001873 -0.000000349 32 1 0.000000250 -0.000001352 -0.000002137 33 1 0.000000141 -0.000001487 0.000001444 34 1 0.000000269 -0.000002509 0.000000881 35 1 -0.000000158 0.000002069 -0.000002443 36 1 -0.000000070 0.000001576 -0.000002907 37 1 0.000000073 0.000000720 -0.000004102 38 1 -0.000000254 0.000001545 0.000001808 39 1 -0.000000393 0.000002944 0.000000654 40 1 0.000000197 -0.000001463 -0.000000814 41 1 -0.000000459 0.000003572 0.000000524 42 1 0.000000249 -0.000003035 0.000003421 43 1 0.000000540 -0.000003813 -0.000002008 44 1 -0.000000371 0.000001182 0.000006088 45 1 0.000000380 -0.000002639 -0.000001622 46 1 -0.000000186 0.000001933 -0.000000644 47 1 0.000000228 -0.000001326 -0.000001086 48 1 -0.000000377 0.000003268 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000023 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 107 DE= 1.91D-11 DEPred=-1.03D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00036 0.00209 0.00313 0.00332 0.00461 Eigenvalues --- 0.00552 0.00990 0.01231 0.01404 0.01495 Eigenvalues --- 0.01802 0.01847 0.01933 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02147 0.02163 0.02175 Eigenvalues --- 0.02189 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02448 Eigenvalues --- 0.02506 0.02760 0.02959 0.03803 0.03837 Eigenvalues --- 0.04769 0.04915 0.05282 0.05593 0.05624 Eigenvalues --- 0.05678 0.05884 0.06107 0.06445 0.06773 Eigenvalues --- 0.07323 0.07959 0.08814 0.09343 0.12370 Eigenvalues --- 0.13824 0.14657 0.15240 0.15939 0.15999 Eigenvalues --- 0.16004 0.16005 0.16011 0.16027 0.16044 Eigenvalues --- 0.16063 0.16117 0.16310 0.16528 0.17408 Eigenvalues --- 0.18160 0.18552 0.19849 0.21444 0.22081 Eigenvalues --- 0.22504 0.22830 0.23156 0.23753 0.23996 Eigenvalues --- 0.24139 0.24431 0.24770 0.24967 0.25020 Eigenvalues --- 0.25415 0.25801 0.25920 0.26496 0.26802 Eigenvalues --- 0.28191 0.28607 0.29382 0.31051 0.31700 Eigenvalues --- 0.32645 0.33001 0.34175 0.34442 0.34499 Eigenvalues --- 0.34533 0.34554 0.34786 0.35042 0.35314 Eigenvalues --- 0.35400 0.35425 0.35469 0.35501 0.35557 Eigenvalues --- 0.35585 0.35635 0.35892 0.36112 0.36182 Eigenvalues --- 0.39146 0.41103 0.41696 0.42143 0.42435 Eigenvalues --- 0.42945 0.43802 0.44320 0.45547 0.45964 Eigenvalues --- 0.46622 0.47138 0.47307 0.47521 0.47703 Eigenvalues --- 0.47751 0.48673 0.50194 0.52009 0.52098 Eigenvalues --- 0.53327 0.55029 0.55413 0.57038 0.61264 Eigenvalues --- 0.62774 0.65257 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.78357621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.63807861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.052556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714662 2.562759 2 9 0 -3.569175 -1.142511 1.732025 3 9 0 -7.010379 -1.112135 -1.438037 4 8 0 -0.873535 0.290060 -1.258578 5 7 0 -2.130555 2.040722 0.730548 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823201 2.743064 -0.382394 8 7 0 -3.484582 3.761606 0.750836 9 7 0 8.660754 0.930118 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886742 -1.562347 0.256226 12 6 0 -1.438029 0.801601 1.025503 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805336 -2.513837 -0.940639 15 6 0 0.478390 -1.383428 0.866272 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519361 -0.242653 -1.770086 18 6 0 2.652131 -0.968642 1.055300 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851016 -0.456753 -2.113540 21 6 0 -3.121976 2.659732 1.390057 22 6 0 2.404190 -1.316168 2.361075 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326746 26 6 0 5.113887 -0.523081 1.273427 27 6 0 4.033624 -0.211638 -0.863694 28 6 0 6.325802 -0.139696 0.723534 29 6 0 5.240593 0.173378 -1.425478 30 6 0 6.396679 0.211796 -0.633150 31 6 0 7.644516 0.607687 -1.204989 32 1 0 -1.527091 -2.012022 1.021018 33 1 0 -0.380019 1.026586 1.182308 34 1 0 -1.859192 0.401375 1.947537 35 1 0 -0.152173 -2.100697 -1.710643 36 1 0 -1.796859 -2.678083 -1.370173 37 1 0 -0.403985 -3.479851 -0.623412 38 1 0 -1.072146 1.245336 -1.315327 39 1 0 -2.815608 0.095423 -2.522216 40 1 0 -5.989094 -1.482407 0.935022 41 1 0 -5.210902 -0.286366 -3.121926 42 1 0 -3.535381 2.283106 2.315327 43 1 0 3.087302 -1.361156 3.197149 44 1 0 -2.679784 4.528952 -1.089789 45 1 0 5.081120 -0.792691 2.323751 46 1 0 3.135070 -0.242894 -1.469304 47 1 0 7.219530 -0.111069 1.337590 48 1 0 5.294170 0.445128 -2.474391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076022 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811785 7 N 5.930784 4.755721 6.548569 2.772507 1.351440 8 N 7.156588 5.002024 6.401231 4.786120 2.189804 9 N 9.352697 12.862538 15.805356 9.564628 11.110867 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916138 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959377 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140558 5.872925 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618805 25 C 7.072917 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551447 7.703878 27 C 4.977163 8.087449 11.095529 4.948519 6.753654 28 C 6.077530 9.996662 13.545174 7.479565 8.732940 29 C 6.294673 9.450577 12.318239 6.117518 7.903749 30 C 6.767082 10.331818 13.496290 7.297485 8.827138 31 C 8.191656 11.723315 14.757304 8.524139 10.067369 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895880 7.443252 2.596912 2.072905 34 H 3.416386 2.313886 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934447 2.537803 5.198535 36 H 4.784364 3.888794 5.444041 3.110443 5.176051 37 H 3.821344 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866900 3.475088 6.139301 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186133 6.699472 44 H 8.006083 6.396808 7.120196 4.610774 3.131544 45 H 4.433167 8.677564 12.667179 7.033018 7.910422 46 H 4.909700 7.483631 10.182666 4.049365 6.146631 47 H 6.775565 10.845073 14.532603 8.508742 9.613678 48 H 7.118542 9.938482 12.445924 6.288309 8.242821 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613534 10.717257 12.703933 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416670 11.841367 1.535096 14 C 3.026079 5.383558 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939638 2.577686 17 C 5.504702 3.703668 4.731844 12.236850 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855669 5.240292 5.255602 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589979 3.844840 21 C 6.058014 2.198941 1.324467 12.296014 3.606673 22 C 2.315168 6.471076 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710204 8.605055 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752163 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830103 27 C 2.830747 6.577561 8.655449 4.833741 5.641653 28 C 4.880646 8.714335 10.557676 3.511186 7.934388 29 C 4.216399 7.588709 9.681963 3.511445 6.933086 30 C 5.073935 8.604454 10.590368 2.591977 7.984430 31 C 6.468496 9.740337 11.731550 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480719 2.160943 34 H 4.072878 3.303541 3.919839 11.137317 2.194398 35 H 2.799423 5.293260 7.178470 9.319610 2.833946 36 H 4.064481 5.510466 6.986893 11.066664 2.768327 37 H 3.257142 6.387248 7.988575 10.134789 3.502390 38 H 3.792946 1.917717 4.052220 9.744482 1.934181 39 H 5.279600 3.545943 4.959969 11.538147 2.710545 40 H 7.586467 6.078227 5.814307 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000321 4.714281 42 H 6.411567 3.228129 2.153178 12.902092 4.016853 43 H 3.359286 7.332857 8.684285 7.746507 5.836391 44 H 7.099367 2.103221 2.150446 11.912043 4.961052 45 H 4.111186 8.215499 9.827865 5.633539 7.108119 46 H 2.449407 5.889124 8.048903 5.652403 4.881274 47 H 5.847215 9.637189 11.398242 3.494347 8.904610 48 H 4.844644 7.766205 9.923084 3.495020 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532363 24 C 4.942829 5.583221 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689084 8.337987 6.625888 4.732209 27 C 5.223852 5.876623 7.086701 5.359251 4.123780 28 C 7.366349 7.826512 9.445898 7.697996 5.979922 29 C 6.586737 7.141846 8.356895 6.633962 5.509478 30 C 7.548960 8.030047 9.459900 7.706662 6.310242 31 C 8.923371 9.354427 10.760411 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465545 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835679 8.595080 6.947586 4.863984 46 H 4.570928 5.313028 6.256325 4.578588 3.716677 47 H 8.305853 8.711125 10.422620 8.681135 6.876337 48 H 7.049106 7.595975 8.616036 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309091 6.827699 4.543818 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912270 4.342229 7.250696 5.585238 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975468 28 C 10.326674 10.156573 3.780618 11.685547 11.535630 29 C 9.462904 8.776596 3.762792 10.744855 10.134647 30 C 10.483252 9.991347 4.273867 11.805499 11.364381 31 C 11.829931 11.210467 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348159 3.009695 5.347768 4.130158 3.848997 37 H 4.528224 4.636796 4.296986 5.490216 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102594 4.405539 5.371460 43 H 7.581447 8.341011 2.220576 8.923361 9.593657 44 H 5.798577 4.892434 7.953256 6.368213 5.533495 45 H 9.240331 9.540981 2.745890 10.611607 10.883461 46 H 7.391802 6.661226 2.670874 8.643302 8.014883 47 H 11.250935 11.180284 4.655777 12.619524 12.558976 48 H 9.811076 8.868339 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823424 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632889 7.946839 0.000000 26 C 8.830251 3.025627 11.106182 1.403779 9.024804 27 C 8.032855 3.778118 9.783944 1.403216 7.807798 28 C 9.876312 4.409610 12.213751 2.425955 9.857741 29 C 9.167429 4.960032 11.019379 2.426836 8.751945 30 C 10.034468 5.219198 12.180152 2.803776 9.737848 31 C 11.263325 6.624126 13.451895 4.232350 10.817655 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663790 3.871284 34 H 2.646806 4.614910 5.108097 6.065306 4.137732 35 H 6.410598 4.871280 5.727701 4.901451 6.527718 36 H 6.153623 5.781508 4.316248 6.398546 6.582296 37 H 7.009708 4.634063 5.932964 5.355654 7.593195 38 H 3.677149 5.671168 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336340 41 H 5.779369 9.439990 2.145523 9.850647 5.539570 42 H 1.081145 6.945169 5.175751 8.213063 3.150613 43 H 7.615002 1.080595 9.826188 2.948846 8.471493 44 H 3.136743 8.480607 6.223376 8.508398 1.081491 45 H 8.948842 2.727888 11.342884 2.165832 9.369449 46 H 7.466714 4.044491 8.888290 2.147339 7.141192 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522077 5.902193 11.179455 3.409985 8.886778 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019917 6.821930 6.254582 7.062819 34 H 7.066320 6.557750 8.293676 7.863598 8.651896 35 H 6.254992 4.669771 7.192698 5.859579 7.028234 36 H 7.706559 6.350937 8.763825 7.593394 8.719442 37 H 6.541207 5.516459 7.632885 6.771311 7.738048 38 H 6.935124 5.328755 7.797749 6.404054 7.570794 39 H 8.812850 7.053861 9.703378 8.130885 9.404698 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223921 9.516641 12.161603 10.598257 11.881839 42 H 9.152600 8.580196 10.278458 9.770481 10.565494 43 H 2.917211 4.325201 4.254247 5.325423 5.300693 44 H 9.583795 8.221567 10.304610 9.045225 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382591 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492645 39 H 10.555173 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438282 41 H 13.028267 5.806233 6.602098 6.116077 5.556461 42 H 11.840175 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667249 5.397764 5.926849 44 H 11.044490 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868279 7.052323 6.736065 46 H 4.596569 5.573802 4.582410 6.085437 3.783602 47 H 2.676179 8.956407 7.685800 9.113607 8.221457 48 H 2.676178 8.048918 6.775394 8.409873 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357785 4.701599 43 H 6.815406 5.592374 6.667627 8.347281 9.354832 44 H 7.266329 8.338927 3.662991 4.661167 7.154567 45 H 8.031586 6.781812 7.433648 9.307548 11.178278 46 H 5.501263 4.870147 4.465334 6.052574 9.516698 47 H 9.757910 8.562255 8.810772 10.753824 13.285721 48 H 7.826650 7.162441 6.520256 8.117455 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654933 9.149027 2.249730 10.010183 0.000000 46 H 8.508131 8.074592 4.798810 7.531739 4.298448 47 H 13.207333 11.061472 4.700637 11.199035 2.451514 48 H 10.550399 10.211784 6.348172 9.065246 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114823712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3236 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000493 -0.000003105 -0.000002202 2 9 0.000000308 -0.000002324 -0.000000731 3 9 -0.000000106 0.000001423 -0.000000192 4 8 -0.000000249 0.000001498 0.000000594 5 7 0.000000229 -0.000000953 0.000002627 6 7 0.000000005 -0.000000235 -0.000001398 7 7 -0.000000422 0.000000329 0.000003967 8 7 -0.000000168 -0.000000871 0.000005131 9 7 -0.000000353 0.000002434 0.000000001 10 6 0.000000095 0.000000085 0.000000103 11 6 0.000000143 -0.000000350 -0.000001664 12 6 0.000000057 -0.000001250 0.000001355 13 6 0.000000032 0.000000433 -0.000000032 14 6 -0.000000020 0.000001075 -0.000002846 15 6 0.000000128 -0.000001107 -0.000001609 16 6 0.000000031 -0.000000829 -0.000000289 17 6 -0.000000339 0.000001992 0.000000224 18 6 0.000000247 -0.000001199 -0.000001322 19 6 0.000000015 -0.000000472 -0.000000573 20 6 -0.000000355 0.000002312 0.000000338 21 6 0.000000154 -0.000002082 0.000003964 22 6 0.000000405 -0.000002851 -0.000001856 23 6 -0.000000072 0.000001123 -0.000000191 24 6 0.000000110 -0.000000458 -0.000001126 25 6 -0.000000027 0.000000109 0.000005089 26 6 0.000000288 -0.000001339 -0.000001306 27 6 -0.000000103 0.000001254 -0.000000817 28 6 0.000000081 -0.000000627 -0.000001045 29 6 -0.000000171 0.000001996 -0.000000421 30 6 -0.000000137 0.000001041 -0.000000515 31 6 -0.000000149 0.000001822 -0.000000297 32 1 0.000000233 -0.000001359 -0.000002127 33 1 0.000000099 -0.000001513 0.000001429 34 1 0.000000258 -0.000002529 0.000000910 35 1 -0.000000146 0.000002084 -0.000002459 36 1 -0.000000097 0.000001571 -0.000002921 37 1 0.000000071 0.000000724 -0.000004107 38 1 -0.000000243 0.000001521 0.000001796 39 1 -0.000000360 0.000002941 0.000000651 40 1 0.000000221 -0.000001451 -0.000000811 41 1 -0.000000429 0.000003566 0.000000560 42 1 0.000000173 -0.000003054 0.000003555 43 1 0.000000529 -0.000003811 -0.000002034 44 1 -0.000000406 0.000001209 0.000006091 45 1 0.000000389 -0.000002664 -0.000001612 46 1 -0.000000237 0.000001947 -0.000000653 47 1 0.000000194 -0.000001344 -0.000001103 48 1 -0.000000397 0.000003289 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 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 20 21 22 23 24 25 26 27 108 DE= -3.14D-11 DEPred=-3.05D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00026 0.00220 0.00321 0.00350 0.00460 Eigenvalues --- 0.00545 0.00988 0.01236 0.01402 0.01493 Eigenvalues --- 0.01802 0.01836 0.01933 0.02063 0.02066 Eigenvalues --- 0.02129 0.02130 0.02147 0.02162 0.02175 Eigenvalues --- 0.02187 0.02190 0.02204 0.02214 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02284 0.02447 Eigenvalues --- 0.02506 0.02772 0.02957 0.03819 0.03881 Eigenvalues --- 0.04772 0.04899 0.05269 0.05593 0.05619 Eigenvalues --- 0.05677 0.05861 0.06121 0.06452 0.06769 Eigenvalues --- 0.07354 0.07921 0.08890 0.09332 0.12331 Eigenvalues --- 0.13792 0.14628 0.15430 0.15938 0.15999 Eigenvalues --- 0.16004 0.16005 0.16012 0.16027 0.16045 Eigenvalues --- 0.16081 0.16120 0.16321 0.16520 0.17405 Eigenvalues --- 0.18139 0.18533 0.19766 0.21484 0.22191 Eigenvalues --- 0.22546 0.22864 0.23110 0.23699 0.24029 Eigenvalues --- 0.24145 0.24433 0.24770 0.24966 0.25023 Eigenvalues --- 0.25426 0.25802 0.25926 0.26586 0.26794 Eigenvalues --- 0.28195 0.28617 0.29370 0.30928 0.31993 Eigenvalues --- 0.32567 0.33037 0.34382 0.34445 0.34532 Eigenvalues --- 0.34535 0.34565 0.34792 0.35116 0.35321 Eigenvalues --- 0.35400 0.35428 0.35467 0.35498 0.35577 Eigenvalues --- 0.35585 0.35665 0.35895 0.36115 0.36182 Eigenvalues --- 0.39359 0.41133 0.41620 0.42220 0.42410 Eigenvalues --- 0.42993 0.43939 0.44385 0.45788 0.45997 Eigenvalues --- 0.46610 0.47139 0.47330 0.47546 0.47693 Eigenvalues --- 0.47909 0.48677 0.50273 0.52046 0.52244 Eigenvalues --- 0.53416 0.55118 0.55458 0.56986 0.61190 Eigenvalues --- 0.62891 0.65249 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.31947948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11959 0.88041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 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0.00000 0.00000 -0.72527 D7 1.39720 0.00000 -0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 -0.00000 0.00000 3.11389 D9 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 -0.00000 0.00000 -0.98138 D11 1.10575 0.00000 0.00000 -0.00000 0.00000 1.10575 D12 -3.11960 0.00000 0.00000 -0.00000 0.00000 -3.11960 D13 2.12749 0.00000 0.00000 -0.00000 0.00000 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00000 0.00000 -2.06857 D15 -0.01073 0.00000 0.00000 -0.00000 0.00000 -0.01073 D16 -0.00375 -0.00000 0.00000 -0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 -0.00000 0.00000 -0.00000 -3.11535 D19 0.03308 0.00000 -0.00000 0.00000 -0.00000 0.03308 D20 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00541 0.00000 -0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 0.00000 0.00000 -0.00000 0.00000 -3.13695 D24 0.00592 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 -0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 -0.00000 0.00000 1.24691 D32 -2.98851 0.00000 0.00001 -0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 -0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 -0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 -0.00000 0.00000 1.22457 D36 1.17208 -0.00000 0.00000 -0.00000 0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 -0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 -0.00000 -0.00000 0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 -0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 -0.00000 0.00000 -0.00000 -0.96844 D46 -3.05306 0.00000 -0.00000 0.00000 -0.00000 -3.05307 D47 1.13009 0.00000 -0.00000 -0.00000 -0.00000 1.13009 D48 -3.09925 0.00000 0.00000 -0.00000 0.00000 -3.09925 D49 0.04735 0.00000 0.00000 -0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 -0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 -0.00000 0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06214 0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 0.00000 0.00002 -0.00001 0.00001 1.92782 D64 -1.24512 0.00000 0.00002 -0.00001 0.00001 -1.24511 D65 -2.17215 0.00000 0.00002 -0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00002 -0.00001 0.00001 0.93812 D67 -0.10992 0.00000 0.00002 -0.00001 0.00001 -0.10990 D68 3.00035 0.00000 0.00002 -0.00001 0.00001 3.00036 D69 -0.00118 0.00000 -0.00000 0.00000 0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 0.00000 0.00004 0.00000 0.00004 -3.11762 D90 0.02429 0.00000 0.00004 0.00000 0.00004 0.02432 D91 0.02306 0.00000 0.00004 0.00000 0.00004 0.02310 D92 -3.11818 0.00000 0.00004 0.00000 0.00004 -3.11813 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00001 -0.00000 0.00001 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00042 D104 -3.13955 0.00000 0.00000 0.00000 0.00001 -3.13954 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.193008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714676 2.562762 2 9 0 -3.569174 -1.142497 1.732032 3 9 0 -7.010382 -1.112133 -1.438025 4 8 0 -0.873534 0.290044 -1.258585 5 7 0 -2.130544 2.040724 0.730531 6 7 0 1.550232 -1.017785 0.229947 7 7 0 -1.823190 2.743056 -0.382416 8 7 0 -3.484563 3.761614 0.750810 9 7 0 8.660740 0.930156 -1.670601 10 6 0 -1.561269 -0.209900 -0.138844 11 6 0 -0.886744 -1.562353 0.256232 12 6 0 -1.438022 0.801602 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940628 15 6 0 0.478388 -1.383434 0.866277 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519362 -0.242665 -1.770085 18 6 0 2.652129 -0.968650 1.055304 19 6 0 -5.304183 -1.134721 0.170923 20 6 0 -4.851018 -0.456762 -2.113536 21 6 0 -3.121960 2.659743 1.390039 22 6 0 2.404190 -1.316182 2.361078 23 6 0 -5.722443 -0.899766 -1.130603 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665483 3.762670 -0.326774 26 6 0 5.113893 -0.523129 1.273418 27 6 0 4.033607 -0.211584 -0.863676 28 6 0 6.325806 -0.139734 0.723526 29 6 0 5.240574 0.173442 -1.425459 30 6 0 6.396670 0.211814 -0.633144 31 6 0 7.644504 0.607716 -1.204982 32 1 0 -1.527095 -2.012022 1.021026 33 1 0 -0.380012 1.026584 1.182296 34 1 0 -1.859186 0.401384 1.947531 35 1 0 -0.152176 -2.100716 -1.710634 36 1 0 -1.796864 -2.678096 -1.370161 37 1 0 -0.403992 -3.479863 -0.623396 38 1 0 -1.072142 1.245321 -1.315340 39 1 0 -2.815608 0.095403 -2.522219 40 1 0 -5.989095 -1.482390 0.935035 41 1 0 -5.210904 -0.286382 -3.121923 42 1 0 -3.535365 2.283126 2.315312 43 1 0 3.087303 -1.361170 3.197151 44 1 0 -2.679767 4.528944 -1.089823 45 1 0 5.081138 -0.792786 2.323730 46 1 0 3.135046 -0.242805 -1.469277 47 1 0 7.219543 -0.111144 1.337572 48 1 0 5.294141 0.445236 -2.474361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811775 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156601 5.002025 6.401234 4.786120 2.189804 9 N 9.352697 12.862527 15.805350 9.564615 11.110833 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980050 4.400988 5.660015 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959390 3.843695 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140564 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141175 5.200952 6.618791 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551456 7.703891 27 C 4.977162 8.087434 11.095520 4.948496 6.753603 28 C 6.077531 9.996662 13.545175 7.479570 8.732943 29 C 6.294672 9.450561 12.318230 6.117496 7.903696 30 C 6.767082 10.331809 13.496285 7.297476 8.827112 31 C 8.191656 11.723305 14.757299 8.524127 10.067338 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944291 6.934450 2.537802 5.198534 36 H 4.784359 3.888798 5.444044 3.110441 5.176052 37 H 3.821334 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866912 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186139 6.699479 44 H 8.006096 6.396808 7.120198 4.610773 3.131544 45 H 4.433169 8.677575 12.667187 7.033037 7.910462 46 H 4.909698 7.483608 10.182652 4.049324 6.146552 47 H 6.775566 10.845077 14.532607 8.508752 9.613696 48 H 7.118541 9.938461 12.445910 6.288275 8.242746 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717220 12.703888 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587858 2.428952 3.609079 10.453250 1.547258 13 C 4.676122 3.424843 4.416671 11.841356 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702919 12.939628 2.577686 17 C 5.504700 3.703668 4.731846 12.236841 2.548755 18 C 1.377609 5.989348 7.754167 6.865815 4.444594 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278860 13.589972 3.844840 21 C 6.058003 2.198941 1.324467 12.295975 3.606674 22 C 2.315168 6.471083 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502388 14.509175 4.332998 24 C 2.454814 6.710192 8.605040 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752120 4.127460 26 C 3.746091 7.844290 9.621102 4.833156 6.830109 27 C 2.830746 6.577506 8.655389 4.833741 5.641633 28 C 4.880645 8.714340 10.557680 3.511186 7.934390 29 C 4.216399 7.588650 9.681898 3.511445 6.933065 30 C 5.073934 8.604426 10.590334 2.591977 7.984420 31 C 6.468495 9.740304 11.731510 1.163402 9.303300 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968544 2.734477 4.159905 9.480691 2.160943 34 H 4.072869 3.303541 3.919839 11.137294 2.194398 35 H 2.799427 5.293258 7.178469 9.319618 2.833946 36 H 4.064484 5.510465 6.986895 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134805 3.502390 38 H 3.792941 1.917715 4.052220 9.744461 1.934181 39 H 5.279599 3.545944 4.959971 11.538138 2.710545 40 H 7.586465 6.078227 5.814309 15.074063 4.730549 41 H 7.581751 5.306506 5.862131 14.000315 4.714281 42 H 6.411556 3.228129 2.153178 12.902054 4.016855 43 H 3.359285 7.332866 8.684292 7.746508 5.836395 44 H 7.099358 2.103221 2.150446 11.911997 4.961052 45 H 4.111186 8.215543 9.827913 5.633539 7.108135 46 H 2.449406 5.889035 8.048812 5.652403 4.881240 47 H 5.847214 9.637211 11.398264 3.494347 8.904617 48 H 4.844643 7.766120 9.922990 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583211 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689093 8.337992 6.625881 4.732209 27 C 5.223851 5.876583 7.086686 5.359269 4.123779 28 C 7.366348 7.826514 9.445900 7.697992 5.979922 29 C 6.586736 7.141806 8.356879 6.633979 5.509477 30 C 7.548959 8.030026 9.459892 7.706669 6.310241 31 C 8.923370 9.354405 10.760401 9.011877 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362577 6.835710 8.595093 6.947569 4.863984 46 H 4.570927 5.312966 6.256299 4.578619 3.716675 47 H 8.305853 8.711138 10.422626 8.681126 6.876337 48 H 7.049105 7.595919 8.616013 6.950698 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827693 4.543821 4.997728 22 C 6.662662 7.301193 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250691 5.585239 5.076682 26 C 9.127138 9.158312 2.511244 10.494087 10.524986 27 C 8.141421 7.607226 2.482763 9.440175 8.975457 28 C 10.326675 10.156575 3.780619 11.685547 11.535633 29 C 9.462889 8.776582 3.762792 10.744842 10.134636 30 C 10.483245 9.991340 4.273867 11.805493 11.364376 31 C 11.829922 11.210459 5.702423 13.137644 12.573649 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749150 34 H 2.893265 4.122093 4.798440 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102588 4.405542 5.371463 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953252 6.368214 5.533497 45 H 9.240342 9.540993 2.745890 10.611616 10.883472 46 H 7.391780 6.661203 2.670874 8.643284 8.014865 47 H 11.250939 11.180291 4.655777 12.619528 12.558982 48 H 9.811055 8.868317 4.630101 11.037131 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823409 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946825 0.000000 26 C 8.830264 3.025629 11.106186 1.403779 9.024820 27 C 8.032801 3.778118 9.783934 1.403216 7.807738 28 C 9.876314 4.409611 12.213752 2.425955 9.857746 29 C 9.167371 4.960032 11.019368 2.426836 8.751880 30 C 10.034438 5.219198 12.180147 2.803776 9.737816 31 C 11.263289 6.624126 13.451889 4.232350 10.817616 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663776 3.871284 34 H 2.646806 4.614914 5.108097 6.065296 4.137732 35 H 6.410597 4.871278 5.727704 4.901455 6.527716 36 H 6.153626 5.781506 4.316251 6.398549 6.582296 37 H 7.009710 4.634058 5.932966 5.355661 7.593195 38 H 3.677148 5.671175 5.124532 5.635065 3.138956 39 H 4.687798 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515190 2.162733 9.989960 6.336341 41 H 5.779372 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945173 5.175754 8.213048 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223377 8.508384 1.081491 45 H 8.948885 2.727890 11.342893 2.165832 9.369497 46 H 7.466632 4.044490 8.888274 2.147339 7.141098 47 H 10.706411 5.068264 13.198819 3.408811 10.746637 48 H 9.521995 5.902193 11.179438 3.409985 8.886682 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709019 5.019870 6.821932 6.254536 7.062796 34 H 7.066328 6.557715 8.293677 7.863562 8.651877 35 H 6.254985 4.669790 7.192693 5.859597 7.028241 36 H 7.706553 6.350953 8.763822 7.593409 8.719448 37 H 6.541196 5.516491 7.632879 6.771342 7.738061 38 H 6.935136 5.328719 7.797755 6.404017 7.570778 39 H 8.812857 7.053847 9.703381 8.130870 9.404692 40 H 11.149486 10.261816 12.389683 11.593928 12.599075 41 H 11.223926 9.516631 12.161606 10.598246 11.881835 42 H 9.152611 8.580145 10.278459 9.770427 10.565465 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583813 8.221504 10.304616 9.045156 10.061206 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382565 3.251912 0.000000 34 H 10.015040 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266258 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045708 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319270 4.530194 4.581160 3.546192 40 H 13.957909 4.494146 6.149626 4.650795 6.438285 41 H 13.028261 5.806230 6.602098 6.116077 5.556462 42 H 11.840141 4.914939 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667256 5.397768 5.926847 44 H 11.044449 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868316 7.052351 6.736049 46 H 4.596569 5.573803 4.582337 6.085384 3.783638 47 H 2.676179 8.956406 7.685815 9.113619 8.221447 48 H 2.676178 8.048919 6.775331 8.409824 6.060323 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300573 42 H 6.420188 7.187040 4.508452 5.357787 4.701602 43 H 6.815403 5.592368 6.667635 8.347285 9.354831 44 H 7.266328 8.338926 3.662990 4.661169 7.154567 45 H 8.031571 6.781783 7.433677 9.307562 11.178286 46 H 5.501290 4.870200 4.465271 6.052550 9.516681 47 H 9.757902 8.562240 8.810787 10.753832 13.285724 48 H 7.826673 7.162485 6.520201 8.117432 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610405 0.000000 44 H 5.807190 4.167815 9.291430 0.000000 45 H 11.654944 9.149067 2.249733 10.010234 0.000000 46 H 8.508115 8.074517 4.798809 7.531641 4.298448 47 H 13.207340 11.061489 4.700639 11.199062 2.451514 48 H 10.550383 10.211708 6.348172 9.065143 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118634534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000458 -0.000003151 -0.000002140 2 9 0.000000302 -0.000002327 -0.000000751 3 9 -0.000000168 0.000001410 -0.000000212 4 8 -0.000000205 0.000001472 0.000000602 5 7 -0.000000074 -0.000000961 0.000002994 6 7 0.000000068 -0.000000234 -0.000001369 7 7 -0.000000128 0.000000317 0.000003754 8 7 -0.000000100 -0.000001162 0.000005395 9 7 -0.000000300 0.000002430 -0.000000026 10 6 -0.000000039 0.000000069 0.000000100 11 6 0.000000083 -0.000000369 -0.000001680 12 6 0.000000123 -0.000001348 0.000001332 13 6 -0.000000098 0.000000412 -0.000000047 14 6 -0.000000019 0.000001086 -0.000002875 15 6 0.000000178 -0.000001073 -0.000001629 16 6 0.000000120 -0.000000765 -0.000000461 17 6 -0.000000199 0.000001978 0.000000415 18 6 0.000000197 -0.000001220 -0.000001470 19 6 0.000000123 -0.000000490 -0.000000443 20 6 -0.000000285 0.000002352 0.000000259 21 6 0.000000103 -0.000001916 0.000003826 22 6 0.000000411 -0.000002804 -0.000001824 23 6 -0.000000155 0.000001097 -0.000000156 24 6 0.000000132 -0.000000434 -0.000001171 25 6 -0.000000202 0.000000249 0.000005065 26 6 0.000000211 -0.000001341 -0.000001286 27 6 -0.000000099 0.000001236 -0.000000788 28 6 0.000000101 -0.000000620 -0.000000954 29 6 -0.000000239 0.000001955 -0.000000436 30 6 -0.000000116 0.000001063 -0.000000612 31 6 -0.000000205 0.000001822 -0.000000261 32 1 0.000000257 -0.000001347 -0.000002134 33 1 0.000000119 -0.000001497 0.000001433 34 1 0.000000280 -0.000002495 0.000000868 35 1 -0.000000158 0.000002072 -0.000002440 36 1 -0.000000065 0.000001580 -0.000002904 37 1 0.000000067 0.000000728 -0.000004104 38 1 -0.000000248 0.000001545 0.000001795 39 1 -0.000000386 0.000002944 0.000000652 40 1 0.000000198 -0.000001459 -0.000000825 41 1 -0.000000464 0.000003571 0.000000525 42 1 0.000000249 -0.000003010 0.000003399 43 1 0.000000536 -0.000003810 -0.000002016 44 1 -0.000000379 0.000001211 0.000006066 45 1 0.000000395 -0.000002629 -0.000001611 46 1 -0.000000204 0.000001920 -0.000000640 47 1 0.000000209 -0.000001320 -0.000001090 48 1 -0.000000383 0.000003261 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 109 DE= 3.91D-11 DEPred=-2.19D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00208 0.00313 0.00339 0.00448 Eigenvalues --- 0.00551 0.00985 0.01212 0.01406 0.01494 Eigenvalues --- 0.01802 0.01852 0.01934 0.02063 0.02067 Eigenvalues --- 0.02129 0.02131 0.02147 0.02163 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02446 Eigenvalues --- 0.02506 0.02760 0.02957 0.03799 0.03838 Eigenvalues --- 0.04766 0.04918 0.05276 0.05591 0.05617 Eigenvalues --- 0.05679 0.05880 0.06091 0.06442 0.06803 Eigenvalues --- 0.07320 0.07981 0.08849 0.09335 0.12365 Eigenvalues --- 0.13712 0.14652 0.15104 0.15937 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16028 0.16045 Eigenvalues --- 0.16062 0.16116 0.16310 0.16532 0.17399 Eigenvalues --- 0.18152 0.18572 0.19837 0.21301 0.22020 Eigenvalues --- 0.22487 0.22818 0.23172 0.23764 0.23975 Eigenvalues --- 0.24138 0.24416 0.24772 0.24966 0.25019 Eigenvalues --- 0.25422 0.25811 0.25931 0.26485 0.26804 Eigenvalues --- 0.28191 0.28602 0.29388 0.31060 0.31608 Eigenvalues --- 0.32588 0.33033 0.34181 0.34441 0.34502 Eigenvalues --- 0.34540 0.34554 0.34787 0.35034 0.35323 Eigenvalues --- 0.35400 0.35422 0.35463 0.35500 0.35554 Eigenvalues --- 0.35586 0.35633 0.35902 0.36090 0.36215 Eigenvalues --- 0.39275 0.41139 0.41625 0.41985 0.42416 Eigenvalues --- 0.42954 0.43806 0.44346 0.45430 0.45956 Eigenvalues --- 0.46621 0.47161 0.47314 0.47523 0.47696 Eigenvalues --- 0.47755 0.48682 0.50220 0.51975 0.52018 Eigenvalues --- 0.53295 0.55061 0.55472 0.56949 0.61287 Eigenvalues --- 0.62645 0.65410 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.66291748D-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: 0.67085 0.32915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.103445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562758 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010383 -1.112130 -1.438024 4 8 0 -0.873534 0.290045 -1.258586 5 7 0 -2.130543 2.040723 0.730534 6 7 0 1.550231 -1.017786 0.229946 7 7 0 -1.823190 2.743056 -0.382414 8 7 0 -3.484560 3.761614 0.750816 9 7 0 8.660740 0.930156 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562354 0.256229 12 6 0 -1.438021 0.801600 1.025494 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513849 -0.940632 15 6 0 0.478387 -1.383436 0.866274 16 6 0 -3.968977 -0.907364 0.461951 17 6 0 -3.519363 -0.242663 -1.770085 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134721 0.170924 20 6 0 -4.851020 -0.456760 -2.113535 21 6 0 -3.121957 2.659742 1.390043 22 6 0 2.404190 -1.316185 2.361076 23 6 0 -5.722444 -0.899763 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665481 3.762671 -0.326769 26 6 0 5.113889 -0.523113 1.273422 27 6 0 4.033610 -0.211599 -0.863680 28 6 0 6.325802 -0.139718 0.723531 29 6 0 5.240577 0.173427 -1.425463 30 6 0 6.396670 0.211814 -0.633144 31 6 0 7.644504 0.607716 -1.204981 32 1 0 -1.527095 -2.012024 1.021022 33 1 0 -0.380010 1.026582 1.182295 34 1 0 -1.859184 0.401381 1.947531 35 1 0 -0.152176 -2.100714 -1.710638 36 1 0 -1.796864 -2.678094 -1.370166 37 1 0 -0.403993 -3.479863 -0.623402 38 1 0 -1.072142 1.245321 -1.315340 39 1 0 -2.815610 0.095405 -2.522219 40 1 0 -5.989095 -1.482389 0.935036 41 1 0 -5.210906 -0.286378 -3.121922 42 1 0 -3.535361 2.283125 2.315316 43 1 0 3.087302 -1.361176 3.197149 44 1 0 -2.679766 4.528945 -1.089817 45 1 0 5.081131 -0.792756 2.323738 46 1 0 3.135052 -0.242833 -1.469284 47 1 0 7.219536 -0.111115 1.337580 48 1 0 5.294147 0.445208 -2.474368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273459 6.297555 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811773 7 N 5.930798 4.755720 6.548568 2.772506 1.351440 8 N 7.156601 5.002025 6.401236 4.786120 2.189804 9 N 9.352698 12.862527 15.805351 9.564616 11.110832 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969938 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618789 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717199 12.437719 6.551453 7.703881 27 C 4.977163 8.087436 11.095523 4.948502 6.753611 28 C 6.077531 9.996659 13.545174 7.479567 8.732934 29 C 6.294672 9.450564 12.318232 6.117500 7.903703 30 C 6.767082 10.331808 13.496286 7.297477 8.827110 31 C 8.191656 11.723305 14.757300 8.524128 10.067336 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888800 5.444045 3.110439 5.176052 37 H 3.821334 4.585816 7.064995 3.851769 5.940621 38 H 5.208344 4.606878 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866911 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699479 44 H 8.006097 6.396807 7.120197 4.610773 3.131544 45 H 4.433169 8.677569 12.667184 7.033032 7.910445 46 H 4.909699 7.483613 10.182657 4.049335 6.146569 47 H 6.775566 10.845073 14.532605 8.508748 9.613682 48 H 7.118541 9.938464 12.445914 6.288282 8.242759 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717220 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587856 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424842 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702920 12.939629 2.577687 17 C 5.504700 3.703668 4.731848 12.236843 2.548755 18 C 1.377609 5.989347 7.754165 6.865815 4.444593 19 C 6.855667 5.240291 5.255606 14.236363 3.867901 20 C 6.839785 4.733218 5.278862 13.589973 3.844840 21 C 6.058002 2.198941 1.324467 12.295973 3.606674 22 C 2.315168 6.471083 7.940678 7.774631 4.816465 23 C 7.399786 5.388330 5.502389 14.509176 4.332998 24 C 2.454814 6.710191 8.605037 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752119 4.127460 26 C 3.746092 7.844279 9.621088 4.833156 6.830105 27 C 2.830746 6.577516 8.655398 4.833741 5.641637 28 C 4.880646 8.714331 10.557667 3.511186 7.934387 29 C 4.216399 7.588659 9.681906 3.511445 6.933068 30 C 5.073934 8.604426 10.590332 2.591977 7.984420 31 C 6.468495 9.740304 11.731508 1.163402 9.303300 32 H 3.329302 4.966698 6.102424 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480689 2.160943 34 H 4.072867 3.303541 3.919839 11.137292 2.194398 35 H 2.799427 5.293257 7.178469 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066671 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792942 1.917716 4.052220 9.744462 1.934181 39 H 5.279600 3.545944 4.959973 11.538140 2.710545 40 H 7.586465 6.078226 5.814310 15.074063 4.730549 41 H 7.581752 5.306506 5.862133 14.000316 4.714281 42 H 6.411554 3.228129 2.153178 12.902051 4.016855 43 H 3.359286 7.332866 8.684291 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911996 4.961052 45 H 4.111186 8.215526 9.827891 5.633539 7.108129 46 H 2.449406 5.889056 8.048832 5.652403 4.881248 47 H 5.847215 9.637197 11.398246 3.494347 8.904612 48 H 4.844643 7.766136 9.923007 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689085 8.337989 6.625885 4.732209 27 C 5.223852 5.876589 7.086689 5.359265 4.123779 28 C 7.366348 7.826506 9.445898 7.697996 5.979922 29 C 6.586736 7.141811 8.356882 6.633976 5.509477 30 C 7.548959 8.030025 9.459892 7.706669 6.310242 31 C 8.923370 9.354403 10.760402 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751526 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835696 8.595088 6.947576 4.863985 46 H 4.570927 5.312979 6.256306 4.578611 3.716675 47 H 8.305853 8.711127 10.422623 8.681131 6.876337 48 H 7.049105 7.595929 8.616018 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827690 4.543822 4.997730 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585239 5.076682 26 C 9.127135 9.158310 2.511244 10.494085 10.524984 27 C 8.141424 7.607230 2.482764 9.440178 8.975460 28 C 10.326673 10.156574 3.780619 11.685545 11.535631 29 C 9.462892 8.776586 3.762792 10.744845 10.134639 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969727 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122093 4.798438 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130163 3.848998 37 H 4.528227 4.636795 4.296989 5.490220 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803162 7.102585 4.405544 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953251 6.368213 5.533497 45 H 9.240337 9.540989 2.745891 10.611612 10.883468 46 H 7.391785 6.661210 2.670874 8.643289 8.014871 47 H 11.250936 11.180288 4.655777 12.619525 12.558980 48 H 9.811059 8.868323 4.630101 11.037136 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823406 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946823 0.000000 26 C 8.830251 3.025629 11.106184 1.403779 9.024808 27 C 8.032809 3.778118 9.783937 1.403216 7.807748 28 C 9.876303 4.409611 12.213751 2.425955 9.857735 29 C 9.167378 4.960032 11.019370 2.426836 8.751889 30 C 10.034435 5.219199 12.180148 2.803776 9.737815 31 C 11.263287 6.624127 13.451890 4.232350 10.817615 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198225 3.824899 6.132039 4.663774 3.871284 34 H 2.646806 4.614912 5.108097 6.065293 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355662 7.593195 38 H 3.677149 5.671176 5.124532 5.635065 3.138957 39 H 4.687800 7.285977 3.372928 7.434838 4.276841 40 H 5.058139 8.515189 2.162733 9.989959 6.336341 41 H 5.779374 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945170 5.175757 8.213044 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223377 8.508383 1.081491 45 H 8.948865 2.727890 11.342889 2.165832 9.369477 46 H 7.466649 4.044491 8.888279 2.147339 7.141119 47 H 10.706394 5.068264 13.198816 3.408811 10.746620 48 H 9.522008 5.902193 11.179443 3.409985 8.886699 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709009 5.019876 6.821923 6.254541 7.062794 34 H 7.066319 6.557719 8.293670 7.863565 8.651875 35 H 6.254989 4.669786 7.192697 5.859593 7.028241 36 H 7.706557 6.350949 8.763825 7.593406 8.719448 37 H 6.541203 5.516485 7.632885 6.771337 7.738062 38 H 6.935131 5.328727 7.797750 6.404023 7.570779 39 H 8.812855 7.053851 9.703380 8.130874 9.404693 40 H 11.149483 10.261818 12.389681 11.593930 12.599075 41 H 11.223925 9.516635 12.161605 10.598250 11.881837 42 H 9.152598 8.580151 10.278447 9.770432 10.565462 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583801 8.221516 10.304605 9.045166 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382563 3.251913 0.000000 34 H 10.015038 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854807 4.877635 1.774132 38 H 8.740632 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438287 41 H 13.028263 5.806230 6.602099 6.116078 5.556463 42 H 11.840138 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397766 5.926846 44 H 11.044449 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844876 5.868299 7.052337 6.736055 46 H 4.596569 5.573803 4.582351 6.085395 3.783628 47 H 2.676179 8.956407 7.685803 9.113608 8.221452 48 H 2.676178 8.048919 6.775341 8.409831 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701604 43 H 6.815403 5.592368 6.667636 8.347285 9.354830 44 H 7.266327 8.338925 3.662990 4.661169 7.154567 45 H 8.031577 6.781796 7.433668 9.307558 11.178282 46 H 5.501283 4.870187 4.465286 6.052557 9.516686 47 H 9.757907 8.562249 8.810780 10.753829 13.285721 48 H 7.826667 7.162476 6.520212 8.117439 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807190 4.167815 9.291431 0.000000 45 H 11.654941 9.149046 2.249733 10.010214 0.000000 46 H 8.508121 8.074532 4.798809 7.531664 4.298448 47 H 13.207338 11.061472 4.700639 11.199044 2.451514 48 H 10.550388 10.211720 6.348173 9.065163 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118351649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003117 -0.000002155 2 9 0.000000292 -0.000002313 -0.000000800 3 9 -0.000000281 0.000001396 -0.000000245 4 8 -0.000000213 0.000001542 0.000000634 5 7 -0.000000243 -0.000000766 0.000003003 6 7 0.000000018 -0.000000240 -0.000001432 7 7 -0.000000197 0.000000226 0.000003907 8 7 -0.000000290 -0.000001130 0.000005539 9 7 -0.000000294 0.000002436 -0.000000024 10 6 -0.000000158 0.000000050 0.000000117 11 6 0.000000097 -0.000000369 -0.000001681 12 6 0.000000107 -0.000001321 0.000001309 13 6 -0.000000205 0.000000376 -0.000000054 14 6 -0.000000032 0.000001097 -0.000002861 15 6 0.000000165 -0.000001098 -0.000001597 16 6 0.000000286 -0.000000699 -0.000000593 17 6 -0.000000065 0.000001971 0.000000605 18 6 0.000000253 -0.000001189 -0.000001441 19 6 0.000000136 -0.000000502 -0.000000378 20 6 -0.000000231 0.000002381 0.000000178 21 6 0.000000347 -0.000002184 0.000003833 22 6 0.000000371 -0.000002842 -0.000001794 23 6 -0.000000140 0.000001077 -0.000000092 24 6 0.000000130 -0.000000421 -0.000001229 25 6 0.000000011 0.000000271 0.000004826 26 6 0.000000208 -0.000001368 -0.000001254 27 6 -0.000000096 0.000001245 -0.000000757 28 6 0.000000127 -0.000000623 -0.000000999 29 6 -0.000000233 0.000001979 -0.000000429 30 6 -0.000000120 0.000001063 -0.000000619 31 6 -0.000000221 0.000001812 -0.000000261 32 1 0.000000284 -0.000001349 -0.000002149 33 1 0.000000106 -0.000001501 0.000001442 34 1 0.000000304 -0.000002486 0.000000837 35 1 -0.000000167 0.000002057 -0.000002435 36 1 -0.000000047 0.000001576 -0.000002902 37 1 0.000000073 0.000000717 -0.000004109 38 1 -0.000000226 0.000001507 0.000001787 39 1 -0.000000427 0.000002934 0.000000648 40 1 0.000000184 -0.000001462 -0.000000822 41 1 -0.000000480 0.000003569 0.000000506 42 1 0.000000254 -0.000002965 0.000003344 43 1 0.000000555 -0.000003806 -0.000002012 44 1 -0.000000405 0.000001258 0.000006052 45 1 0.000000374 -0.000002663 -0.000001614 46 1 -0.000000210 0.000001944 -0.000000638 47 1 0.000000213 -0.000001346 -0.000001089 48 1 -0.000000392 0.000003277 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000048 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 110 DE= 2.36D-11 DEPred=-3.10D-12 R=-7.62D+00 Trust test=-7.62D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00208 0.00326 0.00349 0.00449 Eigenvalues --- 0.00544 0.00983 0.01214 0.01403 0.01494 Eigenvalues --- 0.01802 0.01836 0.01935 0.02064 0.02068 Eigenvalues --- 0.02129 0.02130 0.02147 0.02163 0.02175 Eigenvalues --- 0.02187 0.02190 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02447 Eigenvalues --- 0.02506 0.02768 0.02957 0.03823 0.03888 Eigenvalues --- 0.04770 0.04900 0.05258 0.05592 0.05614 Eigenvalues --- 0.05678 0.05860 0.06094 0.06476 0.06801 Eigenvalues --- 0.07336 0.07936 0.08870 0.09334 0.12335 Eigenvalues --- 0.13809 0.14610 0.15468 0.15940 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16028 0.16046 Eigenvalues --- 0.16084 0.16122 0.16332 0.16537 0.17400 Eigenvalues --- 0.18171 0.18553 0.19785 0.21440 0.22167 Eigenvalues --- 0.22534 0.22858 0.23139 0.23722 0.24001 Eigenvalues --- 0.24139 0.24425 0.24776 0.24966 0.25019 Eigenvalues --- 0.25431 0.25809 0.25949 0.26534 0.26809 Eigenvalues --- 0.28221 0.28619 0.29376 0.31009 0.31969 Eigenvalues --- 0.32562 0.33014 0.34380 0.34449 0.34512 Eigenvalues --- 0.34539 0.34576 0.34786 0.35122 0.35342 Eigenvalues --- 0.35400 0.35431 0.35474 0.35499 0.35570 Eigenvalues --- 0.35586 0.35641 0.35888 0.36122 0.36152 Eigenvalues --- 0.39459 0.41140 0.41620 0.42197 0.42417 Eigenvalues --- 0.43076 0.43871 0.44330 0.45928 0.46173 Eigenvalues --- 0.46611 0.47145 0.47360 0.47581 0.47688 Eigenvalues --- 0.48000 0.48768 0.50449 0.51999 0.52082 Eigenvalues --- 0.53408 0.55156 0.55596 0.56911 0.61222 Eigenvalues --- 0.62811 0.65343 1.25895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.17542788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41431 0.58569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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-3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.229024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714671 2.562761 2 9 0 -3.569175 -1.142499 1.732031 3 9 0 -7.010381 -1.112135 -1.438028 4 8 0 -0.873534 0.290048 -1.258584 5 7 0 -2.130548 2.040724 0.730535 6 7 0 1.550233 -1.017784 0.229947 7 7 0 -1.823195 2.743058 -0.382412 8 7 0 -3.484569 3.761612 0.750816 9 7 0 8.660744 0.930145 -1.670604 10 6 0 -1.561269 -0.209898 -0.138844 11 6 0 -0.886743 -1.562351 0.256231 12 6 0 -1.438024 0.801603 1.025495 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805339 -2.513846 -0.940630 15 6 0 0.478388 -1.383431 0.866276 16 6 0 -3.968976 -0.907365 0.461949 17 6 0 -3.519362 -0.242663 -1.770085 18 6 0 2.652130 -0.968647 1.055304 19 6 0 -5.304183 -1.134724 0.170921 20 6 0 -4.851017 -0.456762 -2.113537 21 6 0 -3.121964 2.659741 1.390043 22 6 0 2.404190 -1.316177 2.361078 23 6 0 -5.722443 -0.899767 -1.130605 24 6 0 3.948813 -0.565556 0.491509 25 6 0 -2.665489 3.762671 -0.326768 26 6 0 5.113893 -0.523122 1.273419 27 6 0 4.033611 -0.211593 -0.863679 28 6 0 6.325806 -0.139730 0.723527 29 6 0 5.240578 0.173431 -1.425462 30 6 0 6.396673 0.211809 -0.633146 31 6 0 7.644507 0.607708 -1.204984 32 1 0 -1.527094 -2.012021 1.021024 33 1 0 -0.380014 1.026586 1.182298 34 1 0 -1.859187 0.401383 1.947532 35 1 0 -0.152175 -2.100711 -1.710636 36 1 0 -1.796862 -2.678093 -1.370163 37 1 0 -0.403990 -3.479859 -0.623399 38 1 0 -1.072143 1.245324 -1.315338 39 1 0 -2.815608 0.095407 -2.522219 40 1 0 -5.989094 -1.482394 0.935032 41 1 0 -5.210903 -0.286381 -3.121924 42 1 0 -3.535368 2.283122 2.315316 43 1 0 3.087303 -1.361165 3.197151 44 1 0 -2.679774 4.528945 -1.089816 45 1 0 5.081135 -0.792772 2.323733 46 1 0 3.135050 -0.242818 -1.469281 47 1 0 7.219542 -0.111135 1.337574 48 1 0 5.294147 0.445217 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076032 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811777 7 N 5.930794 4.755720 6.548568 2.772506 1.351440 8 N 7.156598 5.002024 6.401234 4.786120 2.189804 9 N 9.352697 12.862530 15.805352 9.564619 11.110842 10 C 3.861580 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616213 3.612957 2.746965 3.660022 18 C 2.538004 6.260416 9.980050 4.400988 5.660017 19 C 6.536684 2.333962 2.345280 4.868686 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959386 3.843694 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641459 11.141176 5.200953 6.618796 25 C 7.072927 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551455 7.703892 27 C 4.977163 8.087437 11.095522 4.948501 6.753613 28 C 6.077531 9.996663 13.545175 7.479570 8.732946 29 C 6.294672 9.450565 12.318232 6.117501 7.903708 30 C 6.767082 10.331811 13.496286 7.297479 8.827120 31 C 8.191656 11.723307 14.757300 8.524131 10.067346 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596912 2.072905 34 H 3.416394 2.313886 6.347248 3.356052 2.059650 35 H 4.384921 4.944290 6.934449 2.537802 5.198534 36 H 4.784360 3.888798 5.444043 3.110441 5.176052 37 H 3.821336 4.585815 7.064994 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866908 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186139 6.699478 44 H 8.006094 6.396806 7.120197 4.610774 3.131544 45 H 4.433169 8.677574 12.667186 7.033035 7.910458 46 H 4.909699 7.483612 10.182655 4.049332 6.146566 47 H 6.775566 10.845078 14.532607 8.508752 9.613697 48 H 7.118541 9.938465 12.445913 6.288282 8.242761 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717232 12.703901 0.000000 10 C 3.235758 2.974539 4.501496 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587860 2.428952 3.609079 10.453256 1.547258 13 C 4.676122 3.424842 4.416671 11.841359 1.535096 14 C 3.026081 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317744 4.702918 12.939631 2.577686 17 C 5.504700 3.703667 4.731846 12.236844 2.548754 18 C 1.377609 5.989350 7.754169 6.865815 4.444594 19 C 6.855667 5.240291 5.255604 14.236364 3.867901 20 C 6.839785 4.733218 5.278861 13.589974 3.844840 21 C 6.058006 2.198941 1.324467 12.295985 3.606674 22 C 2.315168 6.471083 7.940678 7.774630 4.816464 23 C 7.399786 5.388330 5.502388 14.509177 4.332998 24 C 2.454814 6.710197 8.605045 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752133 4.127460 26 C 3.746091 7.844291 9.621102 4.833156 6.830109 27 C 2.830747 6.577518 8.655401 4.833741 5.641637 28 C 4.880646 8.714343 10.557683 3.511186 7.934391 29 C 4.216399 7.588664 9.681912 3.511445 6.933069 30 C 5.073934 8.604435 10.590344 2.591977 7.984423 31 C 6.468495 9.740314 11.731522 1.163402 9.303303 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968547 2.734477 4.159905 9.480698 2.160943 34 H 4.072870 3.303540 3.919839 11.137299 2.194398 35 H 2.799425 5.293258 7.178469 9.319615 2.833946 36 H 4.064483 5.510465 6.986895 11.066669 2.768327 37 H 3.257146 6.387246 7.988575 10.134800 3.502390 38 H 3.792943 1.917716 4.052221 9.744467 1.934181 39 H 5.279600 3.545944 4.959972 11.538141 2.710545 40 H 7.586466 6.078226 5.814308 15.074065 4.730549 41 H 7.581751 5.306505 5.862132 14.000316 4.714281 42 H 6.411558 3.228129 2.153177 12.902064 4.016854 43 H 3.359286 7.332865 8.684290 7.746508 5.836394 44 H 7.099361 2.103222 2.150447 11.912012 4.961052 45 H 4.111186 8.215540 9.827908 5.633539 7.108134 46 H 2.449406 5.889052 8.048829 5.652403 4.881246 47 H 5.847215 9.637212 11.398265 3.494347 8.904617 48 H 4.844644 7.766137 9.923010 3.495020 7.271903 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574662 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534014 3.634286 6.129012 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178730 6.532363 24 C 4.942829 5.583214 7.054535 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689094 8.337992 6.625881 4.732209 27 C 5.223852 5.876591 7.086689 5.359265 4.123780 28 C 7.366348 7.826515 9.445901 7.697992 5.979922 29 C 6.586736 7.141814 8.356882 6.633976 5.509477 30 C 7.548959 8.030032 9.459894 7.706667 6.310242 31 C 8.923370 9.354411 10.760404 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465550 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835707 8.595092 6.947571 4.863984 46 H 4.570927 5.312977 6.256304 4.578614 3.716676 47 H 8.305853 8.711138 10.422626 8.681126 6.876337 48 H 7.049106 7.595930 8.616018 6.950693 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309094 6.827694 4.543820 4.997728 22 C 6.662662 7.301192 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177969 25 C 4.912270 4.342231 7.250694 5.585238 5.076681 26 C 9.127138 9.158311 2.511244 10.494087 10.524985 27 C 8.141424 7.607229 2.482764 9.440178 8.975459 28 C 10.326676 10.156576 3.780619 11.685548 11.535633 29 C 9.462892 8.776585 3.762792 10.744845 10.134638 30 C 10.483247 9.991342 4.273867 11.805494 11.364378 31 C 11.829924 11.210461 5.702423 13.137646 12.573651 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169409 5.116614 35 H 4.551063 3.846274 4.098306 5.569252 4.994399 36 H 3.348163 3.009694 5.347768 4.130161 3.848998 37 H 4.528226 4.636795 4.296987 5.490218 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102589 4.405542 5.371464 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798577 4.892435 7.953255 6.368212 5.533496 45 H 9.240341 9.540992 2.745890 10.611615 10.883470 46 H 7.391784 6.661207 2.670874 8.643287 8.014868 47 H 11.250940 11.180291 4.655777 12.619528 12.558982 48 H 9.811059 8.868321 4.630101 11.037135 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823413 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946830 0.000000 26 C 8.830264 3.025629 11.106186 1.403779 9.024821 27 C 8.032812 3.778118 9.783936 1.403216 7.807751 28 C 9.876317 4.409611 12.213753 2.425955 9.857750 29 C 9.167383 4.960032 11.019370 2.426836 8.751895 30 C 10.034446 5.219198 12.180149 2.803776 9.737826 31 C 11.263299 6.624126 13.451890 4.232350 10.817628 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824899 6.132039 4.663780 3.871284 34 H 2.646806 4.614912 5.108098 6.065298 4.137732 35 H 6.410598 4.871278 5.727703 4.901453 6.527717 36 H 6.153625 5.781506 4.316250 6.398548 6.582296 37 H 7.009709 4.634058 5.932965 5.355658 7.593195 38 H 3.677149 5.671175 5.124532 5.635068 3.138957 39 H 4.687799 7.285976 3.372928 7.434838 4.276841 40 H 5.058137 8.515190 2.162733 9.989961 6.336340 41 H 5.779373 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945171 5.175755 8.213051 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471500 44 H 3.136743 8.480614 6.223376 8.508390 1.081491 45 H 8.948880 2.727890 11.342892 2.165832 9.369493 46 H 7.466646 4.044491 8.888277 2.147339 7.141115 47 H 10.706412 5.068264 13.198819 3.408811 10.746638 48 H 9.522011 5.902193 11.179442 3.409985 8.886702 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709020 5.019879 6.821934 6.254545 7.062802 34 H 7.066327 6.557721 8.293678 7.863569 8.651881 35 H 6.254985 4.669786 7.192693 5.859593 7.028239 36 H 7.706553 6.350950 8.763821 7.593405 8.719446 37 H 6.541196 5.516484 7.632878 6.771335 7.738056 38 H 6.935136 5.328727 7.797756 6.404025 7.570783 39 H 8.812856 7.053850 9.703381 8.130873 9.404694 40 H 11.149486 10.261818 12.389683 11.593931 12.599077 41 H 11.223926 9.516633 12.161606 10.598249 11.881836 42 H 9.152610 8.580155 10.278461 9.770438 10.565472 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583815 8.221519 10.304621 9.045172 10.061217 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382571 3.251913 0.000000 34 H 10.015045 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716690 4.527047 1.776031 37 H 9.045703 2.473871 4.854808 4.877635 1.774132 38 H 8.740637 4.034337 2.600976 3.460924 3.492643 39 H 10.555168 4.319270 4.530194 4.581161 3.546192 40 H 13.957911 4.494146 6.149627 4.650796 6.438284 41 H 13.028263 5.806231 6.602098 6.116078 5.556461 42 H 11.840150 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667255 5.397766 5.926847 44 H 11.044462 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868312 7.052347 6.736050 46 H 4.596569 5.573803 4.582350 6.085393 3.783631 47 H 2.676179 8.956406 7.685816 9.113618 8.221448 48 H 2.676178 8.048919 6.775343 8.409833 6.060318 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815404 5.592369 6.667634 8.347284 9.354831 44 H 7.266328 8.338926 3.662991 4.661169 7.154566 45 H 8.031572 6.781786 7.433675 9.307560 11.178285 46 H 5.501286 4.870190 4.465282 6.052554 9.516684 47 H 9.757902 8.562240 8.810787 10.753832 13.285724 48 H 7.826668 7.162476 6.520212 8.117437 11.943668 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807189 4.167815 9.291429 0.000000 45 H 11.654942 9.149062 2.249733 10.010230 0.000000 46 H 8.508118 8.074530 4.798809 7.531660 4.298448 47 H 13.207339 11.061489 4.700639 11.199063 2.451514 48 H 10.550386 10.211723 6.348172 9.065165 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117577857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003161 -0.000002065 2 9 0.000000326 -0.000002331 -0.000000711 3 9 -0.000000091 0.000001427 -0.000000192 4 8 -0.000000169 0.000001447 0.000000577 5 7 0.000000051 -0.000001185 0.000003041 6 7 0.000000153 -0.000000217 -0.000001333 7 7 -0.000000114 0.000000459 0.000003570 8 7 0.000000079 -0.000001207 0.000005203 9 7 -0.000000293 0.000002441 -0.000000027 10 6 0.000000052 0.000000078 0.000000059 11 6 0.000000099 -0.000000385 -0.000001682 12 6 0.000000148 -0.000001421 0.000001299 13 6 0.000000022 0.000000445 0.000000034 14 6 -0.000000015 0.000001085 -0.000002863 15 6 0.000000240 -0.000001054 -0.000001665 16 6 -0.000000007 -0.000000818 -0.000000344 17 6 -0.000000343 0.000001995 0.000000206 18 6 0.000000152 -0.000001202 -0.000001504 19 6 0.000000060 -0.000000475 -0.000000534 20 6 -0.000000328 0.000002327 0.000000315 21 6 -0.000000091 -0.000001629 0.000003799 22 6 0.000000426 -0.000002803 -0.000001903 23 6 -0.000000129 0.000001103 -0.000000171 24 6 0.000000094 -0.000000456 -0.000001146 25 6 -0.000000389 0.000000298 0.000005284 26 6 0.000000179 -0.000001348 -0.000001304 27 6 -0.000000131 0.000001220 -0.000000731 28 6 0.000000102 -0.000000629 -0.000000946 29 6 -0.000000255 0.000001966 -0.000000459 30 6 -0.000000110 0.000001057 -0.000000577 31 6 -0.000000169 0.000001829 -0.000000283 32 1 0.000000223 -0.000001356 -0.000002117 33 1 0.000000155 -0.000001492 0.000001429 34 1 0.000000245 -0.000002521 0.000000914 35 1 -0.000000151 0.000002081 -0.000002444 36 1 -0.000000093 0.000001576 -0.000002915 37 1 0.000000067 0.000000729 -0.000004099 38 1 -0.000000282 0.000001560 0.000001839 39 1 -0.000000359 0.000002950 0.000000646 40 1 0.000000217 -0.000001452 -0.000000822 41 1 -0.000000440 0.000003568 0.000000552 42 1 0.000000242 -0.000003066 0.000003467 43 1 0.000000525 -0.000003815 -0.000002019 44 1 -0.000000358 0.000001139 0.000006108 45 1 0.000000395 -0.000002628 -0.000001615 46 1 -0.000000201 0.000001920 -0.000000643 47 1 0.000000207 -0.000001317 -0.000001092 48 1 -0.000000381 0.000003266 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 111 DE= -9.55D-12 DEPred=-3.23D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00211 0.00315 0.00355 0.00439 Eigenvalues --- 0.00548 0.00983 0.01204 0.01407 0.01494 Eigenvalues --- 0.01802 0.01850 0.01936 0.02063 0.02066 Eigenvalues --- 0.02129 0.02131 0.02147 0.02164 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02447 Eigenvalues --- 0.02506 0.02768 0.02960 0.03823 0.03846 Eigenvalues --- 0.04773 0.04916 0.05280 0.05588 0.05611 Eigenvalues --- 0.05677 0.05893 0.06075 0.06463 0.06797 Eigenvalues --- 0.07317 0.07976 0.08839 0.09333 0.12360 Eigenvalues --- 0.13727 0.14629 0.15122 0.15939 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16030 0.16047 Eigenvalues --- 0.16065 0.16117 0.16308 0.16515 0.17404 Eigenvalues --- 0.18159 0.18593 0.19913 0.21306 0.22034 Eigenvalues --- 0.22489 0.22819 0.23190 0.23761 0.23978 Eigenvalues --- 0.24138 0.24414 0.24774 0.24967 0.25021 Eigenvalues --- 0.25427 0.25817 0.25947 0.26483 0.26842 Eigenvalues --- 0.28236 0.28603 0.29388 0.31148 0.31609 Eigenvalues --- 0.32574 0.32968 0.34250 0.34442 0.34501 Eigenvalues --- 0.34542 0.34569 0.34787 0.35072 0.35338 Eigenvalues --- 0.35400 0.35422 0.35472 0.35501 0.35554 Eigenvalues --- 0.35591 0.35638 0.35888 0.36087 0.36220 Eigenvalues --- 0.39400 0.41170 0.41643 0.42013 0.42428 Eigenvalues --- 0.42966 0.43832 0.44336 0.45531 0.45971 Eigenvalues --- 0.46625 0.47182 0.47324 0.47523 0.47693 Eigenvalues --- 0.47740 0.48711 0.50281 0.51958 0.51977 Eigenvalues --- 0.53201 0.55054 0.55521 0.56854 0.61338 Eigenvalues --- 0.62643 0.65530 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.53276491D-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: 0.67407 0.32593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 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2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 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0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 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-0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-9.225313D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562758 2 9 0 -3.569173 -1.142495 1.732033 3 9 0 -7.010384 -1.112130 -1.438021 4 8 0 -0.873535 0.290043 -1.258588 5 7 0 -2.130542 2.040723 0.730531 6 7 0 1.550231 -1.017786 0.229946 7 7 0 -1.823190 2.743056 -0.382417 8 7 0 -3.484560 3.761614 0.750814 9 7 0 8.660739 0.930159 -1.670598 10 6 0 -1.561269 -0.209901 -0.138846 11 6 0 -0.886744 -1.562354 0.256229 12 6 0 -1.438020 0.801601 1.025491 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940632 15 6 0 0.478387 -1.383437 0.866274 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519364 -0.242665 -1.770085 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851021 -0.456761 -2.113534 21 6 0 -3.121955 2.659743 1.390041 22 6 0 2.404189 -1.316186 2.361076 23 6 0 -5.722445 -0.899763 -1.130600 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665482 3.762670 -0.326772 26 6 0 5.113890 -0.523119 1.273421 27 6 0 4.033609 -0.211593 -0.863678 28 6 0 6.325803 -0.139724 0.723530 29 6 0 5.240576 0.173435 -1.425460 30 6 0 6.396670 0.211816 -0.633142 31 6 0 7.644504 0.607719 -1.204979 32 1 0 -1.527095 -2.012024 1.021022 33 1 0 -0.380009 1.026582 1.182292 34 1 0 -1.859182 0.401382 1.947529 35 1 0 -0.152176 -2.100716 -1.710637 36 1 0 -1.796864 -2.678095 -1.370166 37 1 0 -0.403994 -3.479864 -0.623400 38 1 0 -1.072143 1.245320 -1.315343 39 1 0 -2.815611 0.095402 -2.522220 40 1 0 -5.989095 -1.482387 0.935039 41 1 0 -5.210908 -0.286381 -3.121921 42 1 0 -3.535358 2.283126 2.315315 43 1 0 3.087302 -1.361177 3.197149 44 1 0 -2.679767 4.528944 -1.089821 45 1 0 5.081132 -0.792769 2.323735 46 1 0 3.135049 -0.242821 -1.469281 47 1 0 7.219538 -0.111126 1.337578 48 1 0 5.294145 0.445221 -2.474364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076036 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130622 4.811772 7 N 5.930799 4.755719 6.548568 2.772506 1.351440 8 N 7.156601 5.002023 6.401235 4.786121 2.189804 9 N 9.352697 12.862525 15.805352 9.564616 11.110829 10 C 3.861582 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660013 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843693 6.111042 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140566 5.872930 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141176 5.200953 6.618789 25 C 7.072932 5.395923 6.623951 4.017275 2.090252 26 C 4.702433 8.717198 12.437720 6.551455 7.703883 27 C 4.977163 8.087434 11.095523 4.948500 6.753605 28 C 6.077531 9.996658 13.545175 7.479569 8.732935 29 C 6.294672 9.450561 12.318233 6.117499 7.903698 30 C 6.767082 10.331807 13.496287 7.297477 8.827108 31 C 8.191656 11.723303 14.757301 8.524128 10.067334 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271157 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944293 6.934453 2.537801 5.198534 36 H 4.784359 3.888802 5.444046 3.110439 5.176052 37 H 3.821333 4.585817 7.064996 3.851770 5.940621 38 H 5.208345 4.606877 6.390253 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866910 3.475089 6.139307 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186142 6.699479 44 H 8.006098 6.396806 7.120196 4.610774 3.131544 45 H 4.433169 8.677569 12.667185 7.033035 7.910450 46 H 4.909699 7.483610 10.182657 4.049331 6.146560 47 H 6.775566 10.845073 14.532606 8.508751 9.613686 48 H 7.118541 9.938462 12.445914 6.288280 8.242751 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717219 12.703884 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453246 1.547258 13 C 4.676122 3.424842 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029982 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702919 12.939628 2.577686 17 C 5.504701 3.703668 4.731848 12.236843 2.548754 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855666 5.240290 5.255604 14.236362 3.867901 20 C 6.839786 4.733218 5.278863 13.589974 3.844840 21 C 6.058000 2.198941 1.324467 12.295970 3.606674 22 C 2.315168 6.471084 7.940678 7.774631 4.816465 23 C 7.399786 5.388330 5.502389 14.509177 4.332998 24 C 2.454814 6.710191 8.605036 5.395752 5.557411 25 C 6.398041 1.323694 1.353544 11.752118 4.127460 26 C 3.746091 7.844283 9.621091 4.833156 6.830106 27 C 2.830746 6.577511 8.655392 4.833741 5.641635 28 C 4.880646 8.714334 10.557670 3.511186 7.934388 29 C 4.216399 7.588655 9.681900 3.511445 6.933066 30 C 5.073934 8.604425 10.590330 2.591977 7.984420 31 C 6.468495 9.740302 11.731506 1.163402 9.303300 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968540 2.734477 4.159905 9.480686 2.160942 34 H 4.072865 3.303541 3.919839 11.137288 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257150 6.387246 7.988576 10.134807 3.502390 38 H 3.792942 1.917716 4.052221 9.744461 1.934181 39 H 5.279601 3.545944 4.959974 11.538141 2.710545 40 H 7.586465 6.078225 5.814308 15.074062 4.730549 41 H 7.581752 5.306506 5.862134 14.000318 4.714281 42 H 6.411553 3.228129 2.153177 12.902047 4.016855 43 H 3.359286 7.332868 8.684291 7.746508 5.836395 44 H 7.099358 2.103222 2.150447 11.911996 4.961053 45 H 4.111186 8.215533 9.827897 5.633539 7.108132 46 H 2.449406 5.889046 8.048822 5.652403 4.881244 47 H 5.847215 9.637202 11.398250 3.494347 8.904614 48 H 4.844643 7.766128 9.922998 3.495020 7.271899 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583207 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689086 8.337990 6.625884 4.732209 27 C 5.223852 5.876584 7.086688 5.359268 4.123779 28 C 7.366348 7.826507 9.445898 7.697995 5.979922 29 C 6.586736 7.141806 8.356881 6.633978 5.509477 30 C 7.548959 8.030023 9.459892 7.706670 6.310242 31 C 8.923370 9.354401 10.760402 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092844 3.427755 5.608329 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626149 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982585 45 H 6.362578 6.835700 8.595090 6.947574 4.863985 46 H 4.570927 5.312971 6.256303 4.578615 3.716675 47 H 8.305853 8.711129 10.422624 8.681129 6.876337 48 H 7.049105 7.595922 8.616016 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827689 4.543821 4.997730 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177970 25 C 4.912270 4.342232 7.250691 5.585237 5.076682 26 C 9.127135 9.158311 2.511244 10.494085 10.524985 27 C 8.141423 7.607230 2.482764 9.440177 8.975460 28 C 10.326673 10.156575 3.780619 11.685545 11.535633 29 C 9.462891 8.776585 3.762792 10.744844 10.134639 30 C 10.483244 9.991342 4.273867 11.805492 11.364378 31 C 11.829922 11.210461 5.702423 13.137645 12.573651 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893266 4.122094 4.798435 4.169408 5.116615 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636795 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102583 4.405544 5.371467 43 H 7.581445 8.341014 2.220576 8.923359 9.593659 44 H 5.798576 4.892436 7.953252 6.368212 5.533497 45 H 9.240338 9.540991 2.745891 10.611612 10.883470 46 H 7.391783 6.661209 2.670874 8.643287 8.014870 47 H 11.250936 11.180290 4.655777 12.619526 12.558982 48 H 9.811057 8.868322 4.630101 11.037134 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823405 2.538618 9.812040 0.000000 25 C 2.090996 7.662955 5.632890 7.946824 0.000000 26 C 8.830253 3.025629 11.106185 1.403779 9.024812 27 C 8.032803 3.778118 9.783937 1.403216 7.807743 28 C 9.876304 4.409611 12.213752 2.425954 9.857738 29 C 9.167372 4.960032 11.019370 2.426836 8.751884 30 C 10.034433 5.219198 12.180148 2.803776 9.737814 31 C 11.263284 6.624127 13.451890 4.232350 10.817613 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824899 6.132039 4.663772 3.871284 34 H 2.646806 4.614910 5.108098 6.065291 4.137732 35 H 6.410598 4.871277 5.727707 4.901455 6.527717 36 H 6.153627 5.781506 4.316253 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124531 5.635066 3.138957 39 H 4.687801 7.285978 3.372928 7.434840 4.276843 40 H 5.058137 8.515188 2.162733 9.989959 6.336339 41 H 5.779375 9.439992 2.145523 9.850648 5.539573 42 H 1.081145 6.945169 5.175757 8.213042 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471502 44 H 3.136743 8.480616 6.223376 8.508384 1.081491 45 H 8.948870 2.727890 11.342890 2.165832 9.369485 46 H 7.466640 4.044490 8.888278 2.147339 7.141109 47 H 10.706398 5.068264 13.198817 3.408811 10.746626 48 H 9.521999 5.902193 11.179443 3.409985 8.886691 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709011 5.019870 6.821923 6.254535 7.062791 34 H 7.066319 6.557714 8.293669 7.863560 8.651872 35 H 6.254988 4.669788 7.192696 5.859596 7.028242 36 H 7.706556 6.350951 8.763824 7.593408 8.719449 37 H 6.541201 5.516489 7.632884 6.771341 7.738063 38 H 6.935134 5.328724 7.797753 6.404021 7.570778 39 H 8.812857 7.053851 9.703382 8.130874 9.404694 40 H 11.149483 10.261817 12.389680 11.593929 12.599074 41 H 11.223927 9.516635 12.161607 10.598251 11.881838 42 H 9.152599 8.580145 10.278447 9.770426 10.565458 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583807 8.221511 10.304610 9.045162 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251914 0.000000 34 H 10.015035 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555169 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438288 41 H 13.028265 5.806229 6.602099 6.116078 5.556465 42 H 11.840134 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397765 5.926846 44 H 11.044448 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868304 7.052339 6.736053 46 H 4.596569 5.573803 4.582342 6.085387 3.783633 47 H 2.676179 8.956406 7.685805 9.113608 8.221451 48 H 2.676178 8.048919 6.775332 8.409824 6.060321 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412166 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420190 7.187040 4.508453 5.357790 4.701603 43 H 6.815403 5.592368 6.667637 8.347286 9.354828 44 H 7.266328 8.338926 3.662991 4.661170 7.154565 45 H 8.031575 6.781792 7.433673 9.307561 11.178282 46 H 5.501287 4.870194 4.465280 6.052556 9.516684 47 H 9.757905 8.562247 8.810783 10.753832 13.285720 48 H 7.826670 7.162482 6.520207 8.117438 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654943 9.149050 2.249733 10.010222 0.000000 46 H 8.508121 8.074523 4.798809 7.531654 4.298448 47 H 13.207340 11.061474 4.700639 11.199051 2.451514 48 H 10.550389 10.211711 6.348172 9.065154 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118953097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003142 -0.000002023 2 9 0.000000321 -0.000002333 -0.000000727 3 9 -0.000000106 0.000001417 -0.000000204 4 8 -0.000000168 0.000001433 0.000000589 5 7 -0.000000076 -0.000001198 0.000003216 6 7 0.000000211 -0.000000233 -0.000001345 7 7 0.000000009 0.000000517 0.000003404 8 7 0.000000138 -0.000001401 0.000005233 9 7 -0.000000308 0.000002421 -0.000000021 10 6 0.000000039 0.000000064 0.000000027 11 6 0.000000081 -0.000000414 -0.000001711 12 6 0.000000181 -0.000001491 0.000001286 13 6 0.000000023 0.000000449 0.000000077 14 6 -0.000000025 0.000001101 -0.000002852 15 6 0.000000213 -0.000001038 -0.000001670 16 6 0.000000007 -0.000000813 -0.000000358 17 6 -0.000000340 0.000002002 0.000000204 18 6 0.000000147 -0.000001194 -0.000001519 19 6 0.000000062 -0.000000480 -0.000000550 20 6 -0.000000314 0.000002335 0.000000312 21 6 -0.000000179 -0.000001498 0.000003803 22 6 0.000000423 -0.000002795 -0.000001910 23 6 -0.000000123 0.000001094 -0.000000137 24 6 0.000000097 -0.000000439 -0.000001167 25 6 -0.000000453 0.000000364 0.000005336 26 6 0.000000114 -0.000001365 -0.000001304 27 6 -0.000000134 0.000001208 -0.000000652 28 6 0.000000107 -0.000000656 -0.000000863 29 6 -0.000000350 0.000001965 -0.000000515 30 6 -0.000000168 0.000001035 -0.000000570 31 6 -0.000000021 0.000001883 -0.000000352 32 1 0.000000222 -0.000001356 -0.000002111 33 1 0.000000174 -0.000001474 0.000001433 34 1 0.000000235 -0.000002516 0.000000923 35 1 -0.000000151 0.000002081 -0.000002449 36 1 -0.000000090 0.000001577 -0.000002913 37 1 0.000000071 0.000000728 -0.000004099 38 1 -0.000000286 0.000001586 0.000001824 39 1 -0.000000359 0.000002958 0.000000652 40 1 0.000000222 -0.000001458 -0.000000823 41 1 -0.000000438 0.000003571 0.000000550 42 1 0.000000279 -0.000003068 0.000003405 43 1 0.000000522 -0.000003809 -0.000002025 44 1 -0.000000341 0.000001134 0.000006096 45 1 0.000000390 -0.000002638 -0.000001628 46 1 -0.000000186 0.000001937 -0.000000647 47 1 0.000000237 -0.000001327 -0.000001093 48 1 -0.000000366 0.000003273 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000045 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 112 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00197 0.00318 0.00358 0.00451 Eigenvalues --- 0.00548 0.00982 0.01211 0.01405 0.01496 Eigenvalues --- 0.01801 0.01845 0.01936 0.02064 0.02069 Eigenvalues --- 0.02129 0.02131 0.02147 0.02164 0.02175 Eigenvalues --- 0.02189 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02448 Eigenvalues --- 0.02506 0.02757 0.02959 0.03830 0.03862 Eigenvalues --- 0.04772 0.04914 0.05279 0.05588 0.05611 Eigenvalues --- 0.05677 0.05884 0.06076 0.06472 0.06805 Eigenvalues --- 0.07312 0.07971 0.08855 0.09334 0.12357 Eigenvalues --- 0.13792 0.14618 0.15315 0.15939 0.15999 Eigenvalues --- 0.16004 0.16005 0.16012 0.16032 0.16046 Eigenvalues --- 0.16068 0.16116 0.16308 0.16528 0.17411 Eigenvalues --- 0.18180 0.18598 0.19940 0.21372 0.22088 Eigenvalues --- 0.22507 0.22839 0.23173 0.23740 0.23977 Eigenvalues --- 0.24140 0.24417 0.24777 0.24967 0.25022 Eigenvalues --- 0.25438 0.25814 0.25953 0.26526 0.26836 Eigenvalues --- 0.28249 0.28619 0.29383 0.31214 0.31724 Eigenvalues --- 0.32561 0.32949 0.34321 0.34441 0.34502 Eigenvalues --- 0.34541 0.34570 0.34796 0.35111 0.35345 Eigenvalues --- 0.35400 0.35424 0.35467 0.35501 0.35562 Eigenvalues --- 0.35590 0.35639 0.35890 0.36096 0.36202 Eigenvalues --- 0.39474 0.41200 0.41643 0.42067 0.42442 Eigenvalues --- 0.42962 0.43824 0.44352 0.45514 0.45973 Eigenvalues --- 0.46613 0.47156 0.47336 0.47511 0.47701 Eigenvalues --- 0.47733 0.48708 0.50424 0.51850 0.51996 Eigenvalues --- 0.53149 0.55007 0.55496 0.56799 0.61266 Eigenvalues --- 0.62671 0.65438 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.71206007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.60448241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 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0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.949310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714631 2.562767 2 9 0 -3.569178 -1.142517 1.732021 3 9 0 -7.010371 -1.112152 -1.438052 4 8 0 -0.873534 0.290072 -1.258571 5 7 0 -2.130571 2.040725 0.730555 6 7 0 1.550239 -1.017776 0.229944 7 7 0 -1.823217 2.743071 -0.382384 8 7 0 -3.484609 3.761599 0.750841 9 7 0 8.660766 0.930079 -1.670623 10 6 0 -1.561271 -0.209887 -0.138838 11 6 0 -0.886738 -1.562338 0.256230 12 6 0 -1.438038 0.801606 1.025509 13 6 0 -3.038198 -0.457642 -0.476215 14 6 0 -0.805329 -2.513827 -0.940635 15 6 0 0.478392 -1.383414 0.866276 16 6 0 -3.968976 -0.907375 0.461940 17 6 0 -3.519357 -0.242651 -1.770087 18 6 0 2.652134 -0.968631 1.055302 19 6 0 -5.304180 -1.134741 0.170904 20 6 0 -4.851010 -0.456756 -2.113546 21 6 0 -3.121998 2.659727 1.390061 22 6 0 2.404192 -1.316142 2.361081 23 6 0 -5.722436 -0.899776 -1.130621 24 6 0 3.948821 -0.565554 0.491504 25 6 0 -2.665521 3.762675 -0.326738 26 6 0 5.113895 -0.523095 1.273421 27 6 0 4.033627 -0.211631 -0.863693 28 6 0 6.325812 -0.139720 0.723526 29 6 0 5.240598 0.173375 -1.425481 30 6 0 6.396688 0.211777 -0.633157 31 6 0 7.644527 0.607657 -1.205000 32 1 0 -1.527086 -2.012015 1.021022 33 1 0 -0.380030 1.026597 1.182317 34 1 0 -1.859202 0.401377 1.947541 35 1 0 -0.152168 -2.100685 -1.710639 36 1 0 -1.796851 -2.678078 -1.370169 37 1 0 -0.403974 -3.479839 -0.623409 38 1 0 -1.072150 1.245348 -1.315319 39 1 0 -2.815603 0.095430 -2.522215 40 1 0 -5.989092 -1.482423 0.935010 41 1 0 -5.210893 -0.286370 -3.121933 42 1 0 -3.535405 2.283096 2.315328 43 1 0 3.087303 -1.361122 3.197156 44 1 0 -2.679808 4.528956 -1.089779 45 1 0 5.081130 -0.792712 2.323744 46 1 0 3.135071 -0.242875 -1.469301 47 1 0 7.219544 -0.111106 1.337578 48 1 0 5.294174 0.445130 -2.474393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611086 4.273458 6.297556 0.000000 5 N 5.076011 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336687 8.722108 3.130626 4.811798 7 N 5.930773 4.755721 6.548568 2.772508 1.351440 8 N 7.156576 5.002022 6.401226 4.786120 2.189803 9 N 9.352697 12.862549 15.805358 9.564637 11.110902 10 C 3.861570 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672681 2.969938 6.386118 2.407769 1.449832 13 C 5.017675 2.372193 4.139042 2.420109 2.919232 14 C 3.916143 4.081965 6.380804 2.822691 5.029223 15 C 1.749960 4.146127 7.839968 3.023778 4.306952 16 C 5.229513 1.352123 3.591934 3.738422 3.484707 17 C 6.259422 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260424 9.980051 4.400986 5.660031 19 C 6.536685 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661235 21 C 5.959366 3.843691 6.111034 4.205485 1.342028 22 C 1.711999 6.008911 10.154261 5.140554 5.872924 23 C 7.497776 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641471 11.141178 5.200958 6.618824 25 C 7.072905 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717210 12.437721 6.551453 7.703906 27 C 4.977163 8.087455 11.095527 4.948522 6.753671 28 C 6.077530 9.996674 13.545177 7.479573 8.732972 29 C 6.294672 9.450584 12.318238 6.117523 7.903772 30 C 6.767082 10.331828 13.496291 7.297493 8.827168 31 C 8.191656 11.723326 14.757306 8.524147 10.067402 32 H 2.767176 2.330598 6.076448 3.305039 4.107708 33 H 3.271128 3.895881 7.443252 2.596912 2.072905 34 H 3.416377 2.313887 6.347248 3.356052 2.059650 35 H 4.384930 4.944285 6.934440 2.537805 5.198536 36 H 4.784368 3.888788 5.444036 3.110447 5.176051 37 H 3.821353 4.585809 7.064989 3.851772 5.940621 38 H 5.208323 4.606878 6.390253 0.977354 2.436899 39 H 6.469731 4.494320 4.497749 2.325148 3.851487 40 H 6.938211 2.570359 2.609892 5.841444 5.229011 41 H 8.360956 5.195102 2.599133 4.755743 5.453936 42 H 5.866890 3.475084 6.139296 4.881644 2.131621 43 H 2.446120 6.819321 11.113512 6.186127 6.699469 44 H 8.006071 6.396807 7.120194 4.610775 3.131544 45 H 4.433167 8.677576 12.667184 7.033024 7.910451 46 H 4.909700 7.483633 10.182662 4.049365 6.146639 47 H 6.775565 10.845087 14.532608 8.508751 9.613714 48 H 7.118542 9.938488 12.445921 6.288314 8.242842 6 7 8 9 10 6 N 0.000000 7 N 5.089118 0.000000 8 N 6.961570 2.254290 0.000000 9 N 7.613534 10.717294 12.703981 0.000000 10 C 3.235766 2.974541 4.501495 10.398843 0.000000 11 C 2.497217 4.452119 5.944567 10.053842 1.562113 12 C 3.587879 2.428953 3.609079 10.453300 1.547258 13 C 4.676127 3.424843 4.416667 11.841374 1.535096 14 C 3.026074 5.383560 7.029979 10.099521 2.553912 15 C 1.299024 4.887170 6.495372 8.873519 2.558837 16 C 5.525192 4.317746 4.702914 12.939647 2.577686 17 C 5.504702 3.703667 4.731840 12.236854 2.548755 18 C 1.377609 5.989360 7.754185 6.865816 4.444598 19 C 6.855671 5.240292 5.255598 14.236377 3.867901 20 C 6.839786 4.733218 5.278853 13.589981 3.844840 21 C 6.058027 2.198941 1.324467 12.296056 3.606672 22 C 2.315168 6.471074 7.940674 7.774630 4.816460 23 C 7.399788 5.388331 5.502380 14.509186 4.332998 24 C 2.454814 6.710223 8.605079 5.395752 5.557422 25 C 6.398065 1.323694 1.353544 11.752209 4.127460 26 C 3.746091 7.844300 9.621121 4.833157 6.830111 27 C 2.830747 6.577578 8.655469 4.833741 5.641658 28 C 4.880646 8.714367 10.557717 3.511186 7.934398 29 C 4.216399 7.588733 9.681991 3.511445 6.933092 30 C 5.073935 8.604485 10.590406 2.591977 7.984439 31 C 6.468496 9.740372 11.731595 1.163402 9.303322 32 H 3.329301 4.966698 6.102419 10.940439 2.143387 33 H 2.968572 2.734476 4.159906 9.480748 2.160943 34 H 4.072889 3.303541 3.919839 11.137341 2.194398 35 H 2.799418 5.293263 7.178469 9.319600 2.833946 36 H 4.064477 5.510469 6.986891 11.066654 2.768328 37 H 3.257132 6.387249 7.988573 10.134769 3.502390 38 H 3.792953 1.917718 4.052221 9.744501 1.934181 39 H 5.279600 3.545943 4.959966 11.538150 2.710545 40 H 7.586470 6.078227 5.814303 15.074078 4.730549 41 H 7.581751 5.306505 5.862123 14.000321 4.714281 42 H 6.411580 3.228129 2.153177 12.902134 4.016852 43 H 3.359285 7.332851 8.684282 7.746507 5.836389 44 H 7.099380 2.103221 2.150447 11.912091 4.961053 45 H 4.111185 8.215527 9.827901 5.633540 7.108128 46 H 2.449407 5.889132 8.048913 5.652403 4.881275 47 H 5.847215 9.637225 11.398289 3.494347 8.904621 48 H 4.844644 7.766227 9.923111 3.495020 7.271932 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505905 2.910734 3.876306 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815307 4.491012 17 C 3.574664 3.638368 1.397083 3.634856 4.922779 18 C 3.676224 4.456920 5.914942 4.280823 2.221020 19 C 4.438909 4.407589 2.451918 4.834982 5.829539 20 C 4.749063 4.804739 2.442773 4.687728 6.175805 21 C 4.909968 2.534015 3.634281 6.129010 5.439131 22 C 3.914234 4.585994 6.197328 4.757814 2.438784 23 C 5.074083 5.089171 2.798010 5.178725 6.532364 24 C 4.942829 5.583237 7.054541 5.333735 3.585139 25 C 5.644438 3.478967 4.239376 6.575079 6.147333 26 C 6.174326 6.689105 8.337993 6.625879 4.732209 27 C 5.223852 5.876636 7.086704 5.359246 4.123780 28 C 7.366348 7.826535 9.445906 7.697986 5.979922 29 C 6.586737 7.141863 8.356899 6.633956 5.509478 30 C 7.548959 8.030069 9.459906 7.706653 6.310242 31 C 8.923371 9.354452 10.760418 9.011859 7.720623 32 H 1.094149 2.815034 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149989 2.577775 34 H 2.768103 1.089820 2.828876 4.236817 3.133522 35 H 2.167484 4.190854 3.542960 1.090969 2.748195 36 H 2.172177 4.239837 2.696373 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787212 3.751523 39 H 3.766759 3.870751 2.131092 3.653877 4.951692 40 H 5.147926 5.092845 3.427755 5.608318 6.468607 41 H 5.633685 5.711340 3.427793 5.397094 7.034010 42 H 5.103203 2.873568 3.943548 6.408204 5.626154 43 H 4.947983 5.465542 7.199423 5.796777 3.498558 44 H 6.490816 4.462014 5.036969 7.289493 6.982585 45 H 6.362577 6.835701 8.595087 6.947575 4.863983 46 H 4.570928 5.313035 6.256324 4.578587 3.716677 47 H 8.305853 8.711151 10.422629 8.681123 6.876337 48 H 7.049106 7.595990 8.616039 6.950667 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647927 6.826213 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781931 4.309087 6.827712 4.543815 4.997721 22 C 6.662664 7.301189 1.373789 8.015533 8.567309 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925227 7.809785 1.470284 9.276032 9.177970 25 C 4.912269 4.342227 7.250707 5.585236 5.076677 26 C 9.127142 9.158310 2.511243 10.494091 10.524984 27 C 8.141439 7.607239 2.482764 9.440189 8.975466 28 C 10.326683 10.156577 3.780618 11.685554 11.535633 29 C 9.462909 8.776597 3.762792 10.744857 10.134646 30 C 10.483259 9.991350 4.273867 11.805504 11.364383 31 C 11.829939 11.210471 5.702423 13.137658 12.573658 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631954 5.471891 5.749149 34 H 2.893267 4.122093 4.798455 4.169409 5.116614 35 H 4.551056 3.846269 4.098303 5.569244 4.994392 36 H 3.348154 3.009695 5.347765 4.130151 3.848995 37 H 4.528222 4.636795 4.296980 5.490213 5.579935 38 H 4.022992 2.899962 4.938809 5.077771 4.220676 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657323 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715123 4.803152 7.102608 4.405534 5.371455 43 H 7.581449 8.341009 2.220576 8.923364 9.593656 44 H 5.798576 4.892433 7.953266 6.368211 5.533493 45 H 9.240340 9.540985 2.745890 10.611614 10.883465 46 H 7.391802 6.661223 2.670874 8.643301 8.014879 47 H 11.250945 11.180290 4.655777 12.619533 12.558981 48 H 9.811079 8.868338 4.630101 11.037151 10.191583 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078010 8.854796 0.000000 24 C 7.823446 2.538618 9.812044 0.000000 25 C 2.090996 7.662946 5.632887 7.946861 0.000000 26 C 8.830283 3.025627 11.106186 1.403779 9.024835 27 C 8.032874 3.778118 9.783944 1.403215 7.807817 28 C 9.876350 4.409610 12.213755 2.425955 9.857779 29 C 9.167455 4.960031 11.019379 2.426836 8.751973 30 C 10.034503 5.219198 12.180155 2.803776 9.737884 31 C 11.263364 6.624126 13.451898 4.232350 10.817696 32 H 4.950264 4.211287 4.844337 5.688426 6.038174 33 H 3.198227 3.824893 6.132038 4.663809 3.871283 34 H 2.646806 4.614912 5.108098 6.065321 4.137732 35 H 6.410597 4.871282 5.727695 4.901445 6.527719 36 H 6.153620 5.781509 4.316243 6.398541 6.582297 37 H 7.009707 4.634065 5.932961 5.355643 7.593196 38 H 3.677149 5.671163 5.124532 5.635079 3.138959 39 H 4.687793 7.285971 3.372928 7.434839 4.276837 40 H 5.058133 8.515194 2.162733 9.989968 6.336339 41 H 5.779366 9.439989 2.145523 9.850646 5.539567 42 H 1.081145 6.945172 5.175746 8.213085 3.150613 43 H 7.615000 1.080595 9.826189 2.948846 8.471487 44 H 3.136743 8.480604 6.223374 8.508419 1.081491 45 H 8.948877 2.727888 11.342889 2.165832 9.369482 46 H 7.466723 4.044491 8.888287 2.147339 7.141201 47 H 10.706435 5.068263 13.198820 3.408811 10.746656 48 H 9.522100 5.902193 11.179454 3.409985 8.886803 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141259 8.078490 7.520828 8.394507 33 H 5.709033 5.019934 6.821958 6.254603 7.062846 34 H 7.066340 6.557763 8.293699 7.863614 8.651917 35 H 6.254984 4.669766 7.192688 5.859572 7.028226 36 H 7.706551 6.350933 8.763816 7.593388 8.719434 37 H 6.541191 5.516450 7.632866 6.771299 7.738031 38 H 6.935136 5.328763 7.797765 6.404065 7.570809 39 H 8.812852 7.053859 9.703381 8.130884 9.404700 40 H 11.149491 10.261829 12.389691 11.593943 12.599087 41 H 11.223922 9.516637 12.161605 10.598254 11.881839 42 H 9.152632 8.580215 10.278496 9.770507 10.565529 43 H 2.917211 4.325200 4.254246 5.325423 5.300692 44 H 9.583827 8.221586 10.304649 9.045253 10.061278 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382619 3.251910 0.000000 34 H 10.015085 2.606377 1.778881 0.000000 35 H 8.269173 3.059450 4.266264 4.749375 0.000000 36 H 9.998147 2.496839 4.716692 4.527044 1.776031 37 H 9.045675 2.473871 4.854811 4.877634 1.774132 38 H 8.740668 4.034336 2.600974 3.460924 3.492646 39 H 10.555176 4.319274 4.530193 4.581160 3.546190 40 H 13.957923 4.494148 6.149627 4.650797 6.438275 41 H 13.028267 5.806235 6.602097 6.116078 5.556455 42 H 11.840214 4.914932 3.580348 2.546722 6.846330 43 H 6.635010 5.143132 4.667245 5.397763 5.926852 44 H 11.044534 6.969114 4.766331 5.189954 7.122258 45 H 4.580837 6.844874 5.868305 7.052346 6.736055 46 H 4.596569 5.573802 4.582420 6.085444 3.783601 47 H 2.676179 8.956405 7.685831 9.113633 8.221446 48 H 2.676178 8.048917 6.775413 8.409887 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990171 4.822094 0.000000 39 H 3.171342 4.712109 2.412165 0.000000 40 H 4.931361 6.132853 6.056486 4.951066 0.000000 41 H 4.521574 6.288668 4.768565 2.498569 4.300572 42 H 6.420179 7.187034 4.508452 5.357781 4.701594 43 H 6.815408 5.592378 6.667620 8.347277 9.354836 44 H 7.266331 8.338928 3.662992 4.661166 7.154565 45 H 8.031576 6.781793 7.433661 9.307551 11.178287 46 H 5.501263 4.870144 4.465336 6.052570 9.516698 47 H 9.757900 8.562234 8.810790 10.753829 13.285730 48 H 7.826645 7.162430 6.520267 8.117454 11.943683 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485515 7.610401 0.000000 44 H 5.807186 4.167815 9.291415 0.000000 45 H 11.654935 9.149062 2.249730 10.010216 0.000000 46 H 8.508126 8.074602 4.798809 7.531748 4.298448 47 H 13.207336 11.061515 4.700636 11.199080 2.451514 48 H 10.550395 10.211807 6.348172 9.065273 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3110816834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2516 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000463 -0.000003151 -0.000002192 2 9 0.000000289 -0.000002304 -0.000000815 3 9 -0.000000209 0.000001411 -0.000000215 4 8 -0.000000240 0.000001510 0.000000611 5 7 0.000000365 -0.000001052 0.000002640 6 7 -0.000000073 -0.000000246 -0.000001292 7 7 -0.000000478 0.000000261 0.000004133 8 7 -0.000000145 -0.000000653 0.000005017 9 7 -0.000000316 0.000002449 -0.000000011 10 6 -0.000000006 0.000000041 0.000000172 11 6 0.000000121 -0.000000291 -0.000001627 12 6 0.000000038 -0.000001198 0.000001358 13 6 -0.000000062 0.000000397 -0.000000058 14 6 -0.000000010 0.000001090 -0.000002834 15 6 0.000000195 -0.000001096 -0.000001720 16 6 0.000000175 -0.000000790 -0.000000345 17 6 -0.000000223 0.000001972 0.000000383 18 6 0.000000257 -0.000001201 -0.000001444 19 6 0.000000055 -0.000000480 -0.000000496 20 6 -0.000000325 0.000002338 0.000000269 21 6 0.000000254 -0.000002181 0.000003828 22 6 0.000000423 -0.000002829 -0.000001873 23 6 -0.000000080 0.000001120 -0.000000173 24 6 0.000000071 -0.000000477 -0.000001090 25 6 -0.000000157 0.000000105 0.000005134 26 6 0.000000278 -0.000001331 -0.000001337 27 6 -0.000000101 0.000001247 -0.000000820 28 6 0.000000112 -0.000000588 -0.000001119 29 6 -0.000000102 0.000001991 -0.000000415 30 6 -0.000000075 0.000001053 -0.000000495 31 6 -0.000000296 0.000001780 -0.000000236 32 1 0.000000254 -0.000001352 -0.000002151 33 1 0.000000058 -0.000001514 0.000001429 34 1 0.000000286 -0.000002501 0.000000876 35 1 -0.000000152 0.000002069 -0.000002462 36 1 -0.000000083 0.000001572 -0.000002919 37 1 0.000000073 0.000000717 -0.000004117 38 1 -0.000000219 0.000001518 0.000001761 39 1 -0.000000387 0.000002929 0.000000647 40 1 0.000000199 -0.000001454 -0.000000807 41 1 -0.000000444 0.000003569 0.000000537 42 1 0.000000152 -0.000003080 0.000003627 43 1 0.000000529 -0.000003825 -0.000001985 44 1 -0.000000398 0.000001212 0.000006088 45 1 0.000000421 -0.000002641 -0.000001585 46 1 -0.000000241 0.000001932 -0.000000652 47 1 0.000000160 -0.000001335 -0.000001103 48 1 -0.000000407 0.000003282 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000057 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 113 DE= -3.41D-11 DEPred=-4.95D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00224 0.00324 0.00369 0.00447 Eigenvalues --- 0.00544 0.00981 0.01213 0.01405 0.01494 Eigenvalues --- 0.01801 0.01841 0.01938 0.02064 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02187 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02267 0.02283 0.02448 Eigenvalues --- 0.02506 0.02770 0.02959 0.03836 0.03874 Eigenvalues --- 0.04782 0.04904 0.05270 0.05587 0.05609 Eigenvalues --- 0.05676 0.05878 0.06079 0.06470 0.06805 Eigenvalues --- 0.07317 0.07968 0.08860 0.09332 0.12341 Eigenvalues --- 0.13805 0.14610 0.15309 0.15938 0.15999 Eigenvalues --- 0.16004 0.16006 0.16012 0.16029 0.16046 Eigenvalues --- 0.16072 0.16117 0.16313 0.16513 0.17421 Eigenvalues --- 0.18158 0.18584 0.19905 0.21402 0.22120 Eigenvalues --- 0.22523 0.22839 0.23178 0.23732 0.23993 Eigenvalues --- 0.24148 0.24423 0.24773 0.24968 0.25022 Eigenvalues --- 0.25440 0.25813 0.25959 0.26564 0.26842 Eigenvalues --- 0.28254 0.28622 0.29380 0.31116 0.31818 Eigenvalues --- 0.32536 0.32942 0.34368 0.34443 0.34513 Eigenvalues --- 0.34541 0.34577 0.34798 0.35149 0.35343 Eigenvalues --- 0.35400 0.35428 0.35469 0.35502 0.35567 Eigenvalues --- 0.35592 0.35644 0.35888 0.36096 0.36160 Eigenvalues --- 0.39479 0.41233 0.41697 0.42088 0.42408 Eigenvalues --- 0.42971 0.43872 0.44359 0.45645 0.45965 Eigenvalues --- 0.46604 0.47157 0.47342 0.47536 0.47700 Eigenvalues --- 0.47777 0.48705 0.50416 0.51896 0.52161 Eigenvalues --- 0.53117 0.54919 0.55420 0.56730 0.61237 Eigenvalues --- 0.62729 0.65411 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.80137886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13912 0.86088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.426372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714652 2.562766 2 9 0 -3.569177 -1.142505 1.732027 3 9 0 -7.010376 -1.112144 -1.438039 4 8 0 -0.873534 0.290058 -1.258578 5 7 0 -2.130558 2.040725 0.730542 6 7 0 1.550235 -1.017780 0.229947 7 7 0 -1.823204 2.743064 -0.382402 8 7 0 -3.484588 3.761606 0.750822 9 7 0 8.660753 0.930117 -1.670613 10 6 0 -1.561270 -0.209893 -0.138841 11 6 0 -0.886741 -1.562345 0.256232 12 6 0 -1.438030 0.801605 1.025501 13 6 0 -3.038198 -0.457645 -0.476214 14 6 0 -0.805335 -2.513839 -0.940629 15 6 0 0.478390 -1.383423 0.866278 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519359 -0.242660 -1.770086 18 6 0 2.652132 -0.968640 1.055304 19 6 0 -5.304181 -1.134731 0.170914 20 6 0 -4.851013 -0.456761 -2.113541 21 6 0 -3.121980 2.659736 1.390048 22 6 0 2.404191 -1.316161 2.361080 23 6 0 -5.722439 -0.899772 -1.130612 24 6 0 3.948817 -0.565555 0.491507 25 6 0 -2.665503 3.762673 -0.326758 26 6 0 5.113896 -0.523120 1.273418 27 6 0 4.033615 -0.211599 -0.863682 28 6 0 6.325811 -0.139735 0.723524 29 6 0 5.240584 0.173417 -1.425468 30 6 0 6.396679 0.211796 -0.633151 31 6 0 7.644515 0.607686 -1.204992 32 1 0 -1.527090 -2.012017 1.021025 33 1 0 -0.380021 1.026592 1.182306 34 1 0 -1.859194 0.401382 1.947536 35 1 0 -0.152172 -2.100701 -1.710635 36 1 0 -1.796857 -2.678088 -1.370163 37 1 0 -0.403982 -3.479851 -0.623399 38 1 0 -1.072146 1.245334 -1.315330 39 1 0 -2.815605 0.095415 -2.522218 40 1 0 -5.989093 -1.482406 0.935023 41 1 0 -5.210898 -0.286379 -3.121929 42 1 0 -3.535386 2.283112 2.315318 43 1 0 3.087303 -1.361144 3.197155 44 1 0 -2.679789 4.528949 -1.089804 45 1 0 5.081138 -0.792764 2.323733 46 1 0 3.135055 -0.242826 -1.469284 47 1 0 7.219547 -0.111140 1.337571 48 1 0 5.294154 0.445197 -2.474373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336683 8.722107 3.130623 4.811786 7 N 5.930786 4.755720 6.548569 2.772507 1.351440 8 N 7.156590 5.002022 6.401230 4.786120 2.189804 9 N 9.352698 12.862538 15.805353 9.564626 11.110868 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090259 6.369626 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081969 6.380807 2.822690 5.029222 15 C 1.749960 4.146126 7.839967 3.023780 4.306951 16 C 5.229514 1.352123 3.591934 3.738422 3.484707 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260421 9.980051 4.400987 5.660024 19 C 6.536685 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843692 6.111037 4.205485 1.342028 22 C 1.711999 6.008909 10.154261 5.140559 5.872928 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141176 5.200955 6.618809 25 C 7.072918 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717208 12.437722 6.551456 7.703904 27 C 4.977163 8.087443 11.095522 4.948506 6.753632 28 C 6.077531 9.996670 13.545177 7.479573 8.732962 29 C 6.294672 9.450572 12.318232 6.117507 7.903730 30 C 6.767082 10.331818 13.496287 7.297484 8.827140 31 C 8.191656 11.723316 14.757302 8.524137 10.067370 32 H 2.767174 2.330599 6.076446 3.305038 4.107709 33 H 3.271142 3.895881 7.443252 2.596912 2.072905 34 H 3.416387 2.313887 6.347248 3.356052 2.059650 35 H 4.384925 4.944288 6.934444 2.537803 5.198535 36 H 4.784364 3.888793 5.444039 3.110444 5.176051 37 H 3.821343 4.585812 7.064992 3.851771 5.940621 38 H 5.208334 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938210 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475085 6.139300 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186134 6.699475 44 H 8.006085 6.396806 7.120196 4.610774 3.131544 45 H 4.433168 8.677579 12.667187 7.033034 7.910466 46 H 4.909699 7.483618 10.182655 4.049339 6.146586 47 H 6.775566 10.845085 14.532609 8.508754 9.613712 48 H 7.118542 9.938472 12.445913 6.288290 8.242787 6 7 8 9 10 6 N 0.000000 7 N 5.089107 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613533 10.717258 12.703935 0.000000 10 C 3.235761 2.974540 4.501495 10.398831 0.000000 11 C 2.497218 4.452119 5.944567 10.053842 1.562113 12 C 3.587868 2.428953 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416668 11.841365 1.535096 14 C 3.026078 5.383558 7.029979 10.099530 2.553912 15 C 1.299024 4.887170 6.495371 8.873519 2.558837 16 C 5.525189 4.317745 4.702915 12.939637 2.577686 17 C 5.504701 3.703668 4.731843 12.236847 2.548754 18 C 1.377609 5.989355 7.754177 6.865816 4.444596 19 C 6.855669 5.240292 5.255600 14.236369 3.867901 20 C 6.839785 4.733218 5.278856 13.589976 3.844840 21 C 6.058016 2.198941 1.324467 12.296016 3.606673 22 C 2.315168 6.471080 7.940678 7.774630 4.816463 23 C 7.399787 5.388331 5.502383 14.509180 4.332998 24 C 2.454814 6.710208 8.605060 5.395752 5.557417 25 C 6.398054 1.323694 1.353544 11.752165 4.127460 26 C 3.746091 7.844301 9.621118 4.833157 6.830112 27 C 2.830747 6.577537 8.655424 4.833741 5.641643 28 C 4.880645 8.714358 10.557705 3.511186 7.934396 29 C 4.216399 7.588687 9.681940 3.511445 6.933076 30 C 5.073934 8.604456 10.590371 2.591977 7.984429 31 C 6.468495 9.740338 11.731553 1.163402 9.303311 32 H 3.329301 4.966698 6.102420 10.940440 2.143387 33 H 2.968558 2.734477 4.159906 9.480720 2.160943 34 H 4.072879 3.303541 3.919839 11.137317 2.194398 35 H 2.799422 5.293261 7.178469 9.319608 2.833945 36 H 4.064480 5.510467 6.986893 11.066662 2.768328 37 H 3.257140 6.387248 7.988574 10.134786 3.502390 38 H 3.792947 1.917717 4.052220 9.744481 1.934181 39 H 5.279600 3.545944 4.959969 11.538143 2.710545 40 H 7.586467 6.078226 5.814305 15.074070 4.730549 41 H 7.581750 5.306506 5.862127 14.000317 4.714281 42 H 6.411568 3.228129 2.153177 12.902095 4.016853 43 H 3.359285 7.332859 8.684288 7.746508 5.836392 44 H 7.099370 2.103221 2.150446 11.912045 4.961053 45 H 4.111185 8.215545 9.827919 5.633540 7.108135 46 H 2.449406 5.889073 8.048852 5.652403 4.881253 47 H 5.847215 9.637226 11.398286 3.494347 8.904621 48 H 4.844644 7.766165 9.923042 3.495020 7.271911 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638369 1.397083 3.634857 4.922779 18 C 3.676224 4.456914 5.914941 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804740 2.442773 4.687729 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439130 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089172 2.798011 5.178728 6.532363 24 C 4.942829 5.583224 7.054538 5.333739 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147333 26 C 6.174326 6.689103 8.337994 6.625878 4.732209 27 C 5.223852 5.876606 7.086693 5.359259 4.123779 28 C 7.366348 7.826528 9.445904 7.697987 5.979922 29 C 6.586736 7.141831 8.356887 6.633969 5.509477 30 C 7.548959 8.030047 9.459899 7.706661 6.310242 31 C 8.923370 9.354428 10.760409 9.011868 7.720623 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787211 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468606 41 H 5.633684 5.711341 3.427793 5.397095 7.034010 42 H 5.103204 2.873568 3.943550 6.408206 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289492 6.982585 45 H 6.362577 6.835713 8.595093 6.947569 4.863984 46 H 4.570927 5.312993 6.256308 4.578607 3.716676 47 H 8.305853 8.711150 10.422630 8.681122 6.876337 48 H 7.049106 7.595949 8.616023 6.950685 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781933 4.309090 6.827703 4.543817 4.997724 22 C 6.662664 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809783 1.470284 9.276029 9.177969 25 C 4.912269 4.342229 7.250700 5.585237 5.076679 26 C 9.127141 9.158312 2.511244 10.494090 10.524985 27 C 8.141428 7.607231 2.482763 9.440180 8.975460 28 C 10.326680 10.156577 3.780618 11.685552 11.535633 29 C 9.462897 8.776587 3.762792 10.744848 10.134639 30 C 10.483252 9.991344 4.273867 11.805498 11.364379 31 C 11.829930 11.210464 5.702423 13.137651 12.573652 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631946 5.471891 5.749149 34 H 2.893266 4.122093 4.798447 4.169409 5.116614 35 H 4.551060 3.846271 4.098305 5.569248 4.994395 36 H 3.348159 3.009695 5.347767 4.130156 3.848996 37 H 4.528225 4.636795 4.296983 5.490216 5.579935 38 H 4.022992 2.899962 4.938809 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715125 4.803156 7.102598 4.405537 5.371459 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798576 4.892434 7.953260 6.368212 5.533495 45 H 9.240344 9.540992 2.745890 10.611617 10.883470 46 H 7.391788 6.661209 2.670874 8.643290 8.014869 47 H 11.250944 11.180292 4.655777 12.619532 12.558983 48 H 9.811064 8.868324 4.630101 11.037138 10.191572 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823429 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632888 7.946844 0.000000 26 C 8.830279 3.025628 11.106187 1.403779 9.024834 27 C 8.032833 3.778118 9.783937 1.403215 7.807772 28 C 9.876337 4.409611 12.213755 2.425955 9.857769 29 C 9.167409 4.960031 11.019371 2.426836 8.751921 30 C 10.034471 5.219198 12.180150 2.803776 9.737851 31 C 11.263328 6.624126 13.451893 4.232350 10.817657 32 H 4.950265 4.211287 4.844335 5.688427 6.038174 33 H 3.198227 3.824897 6.132039 4.663793 3.871284 34 H 2.646806 4.614913 5.108098 6.065309 4.137732 35 H 6.410597 4.871279 5.727699 4.901450 6.527718 36 H 6.153623 5.781507 4.316246 6.398545 6.582297 37 H 7.009708 4.634060 5.932963 5.355651 7.593195 38 H 3.677149 5.671170 5.124532 5.635073 3.138958 39 H 4.687796 7.285974 3.372928 7.434838 4.276839 40 H 5.058134 8.515193 2.162733 9.989964 6.336339 41 H 5.779369 9.439991 2.145523 9.850646 5.539570 42 H 1.081145 6.945174 5.175750 8.213067 3.150613 43 H 7.615005 1.080595 9.826189 2.948846 8.471495 44 H 3.136743 8.480611 6.223375 8.508403 1.081491 45 H 8.948892 2.727889 11.342893 2.165832 9.369501 46 H 7.466668 4.044490 8.888277 2.147339 7.141138 47 H 10.706432 5.068264 13.198821 3.408811 10.746656 48 H 9.522040 5.902193 11.179443 3.409985 8.886733 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141260 8.078490 7.520829 8.394508 33 H 5.709031 5.019897 6.821948 6.254565 7.062821 34 H 7.066337 6.557735 8.293691 7.863585 8.651897 35 H 6.254983 4.669780 7.192689 5.859586 7.028233 36 H 7.706550 6.350945 8.763817 7.593399 8.719441 37 H 6.541189 5.516473 7.632869 6.771323 7.738045 38 H 6.935140 5.328737 7.797763 6.404037 7.570793 39 H 8.812855 7.053851 9.703382 8.130875 9.404695 40 H 11.149490 10.261821 12.389688 11.593934 12.599081 41 H 11.223925 9.516632 12.161606 10.598248 11.881836 42 H 9.152627 8.580175 10.278483 9.770463 10.565497 43 H 2.917213 4.325200 4.254248 5.325423 5.300693 44 H 9.583827 8.221540 10.304639 9.045199 10.061243 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015062 2.606379 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749374 0.000000 36 H 9.998155 2.496839 4.716691 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877634 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492645 39 H 10.555170 4.319272 4.530193 4.581161 3.546190 40 H 13.957916 4.494147 6.149627 4.650797 6.438280 41 H 13.028263 5.806232 6.602098 6.116078 5.556458 42 H 11.840178 4.914934 3.580347 2.546722 6.846331 43 H 6.635011 5.143131 4.667251 5.397766 5.926849 44 H 11.044493 6.969114 4.766332 5.189954 7.122257 45 H 4.580837 6.844874 5.868319 7.052355 6.736049 46 H 4.596570 5.573803 4.582369 6.085407 3.783624 47 H 2.676179 8.956405 7.685829 9.113631 8.221444 48 H 2.676178 8.048918 6.775366 8.409850 6.060310 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171339 4.712107 2.412165 0.000000 40 H 4.931367 6.132857 6.056486 4.951066 0.000000 41 H 4.521574 6.288668 4.768565 2.498569 4.300572 42 H 6.420183 7.187036 4.508452 5.357784 4.701597 43 H 6.815405 5.592372 6.667628 8.347281 9.354834 44 H 7.266330 8.338927 3.662991 4.661167 7.154565 45 H 8.031571 6.781782 7.433675 9.307558 11.178289 46 H 5.501280 4.870178 4.465295 6.052555 9.516687 47 H 9.757898 8.562232 8.810793 10.753832 13.285729 48 H 7.826661 7.162462 6.520228 8.117439 11.943672 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610404 0.000000 44 H 5.807188 4.167815 9.291424 0.000000 45 H 11.654941 9.149075 2.249733 10.010237 0.000000 46 H 8.508117 8.074550 4.798809 7.531683 4.298448 47 H 13.207339 11.061511 4.700638 11.199081 2.451514 48 H 10.550386 10.211750 6.348172 9.065198 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114734836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2297 1768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000450 -0.000003153 -0.000002169 2 9 0.000000302 -0.000002314 -0.000000781 3 9 -0.000000192 0.000001410 -0.000000214 4 8 -0.000000206 0.000001477 0.000000603 5 7 0.000000080 -0.000001010 0.000002897 6 7 -0.000000002 -0.000000253 -0.000001331 7 7 -0.000000243 0.000000318 0.000003883 8 7 -0.000000091 -0.000000968 0.000005233 9 7 -0.000000292 0.000002439 -0.000000028 10 6 -0.000000019 0.000000056 0.000000147 11 6 0.000000103 -0.000000338 -0.000001652 12 6 0.000000096 -0.000001290 0.000001324 13 6 -0.000000091 0.000000406 -0.000000056 14 6 -0.000000015 0.000001083 -0.000002867 15 6 0.000000191 -0.000001069 -0.000001666 16 6 0.000000137 -0.000000780 -0.000000408 17 6 -0.000000219 0.000001980 0.000000392 18 6 0.000000206 -0.000001218 -0.000001470 19 6 0.000000094 -0.000000485 -0.000000471 20 6 -0.000000307 0.000002344 0.000000270 21 6 0.000000153 -0.000002015 0.000003817 22 6 0.000000420 -0.000002806 -0.000001829 23 6 -0.000000115 0.000001108 -0.000000164 24 6 0.000000111 -0.000000451 -0.000001140 25 6 -0.000000214 0.000000186 0.000005111 26 6 0.000000264 -0.000001330 -0.000001303 27 6 -0.000000094 0.000001247 -0.000000826 28 6 0.000000103 -0.000000593 -0.000001066 29 6 -0.000000137 0.000001967 -0.000000397 30 6 -0.000000065 0.000001069 -0.000000586 31 6 -0.000000334 0.000001779 -0.000000207 32 1 0.000000264 -0.000001352 -0.000002143 33 1 0.000000090 -0.000001501 0.000001434 34 1 0.000000282 -0.000002496 0.000000865 35 1 -0.000000158 0.000002069 -0.000002447 36 1 -0.000000072 0.000001578 -0.000002910 37 1 0.000000068 0.000000723 -0.000004112 38 1 -0.000000237 0.000001548 0.000001783 39 1 -0.000000381 0.000002939 0.000000658 40 1 0.000000201 -0.000001460 -0.000000815 41 1 -0.000000457 0.000003573 0.000000529 42 1 0.000000210 -0.000003040 0.000003492 43 1 0.000000542 -0.000003813 -0.000002000 44 1 -0.000000382 0.000001212 0.000006071 45 1 0.000000397 -0.000002631 -0.000001589 46 1 -0.000000218 0.000001919 -0.000000647 47 1 0.000000178 -0.000001324 -0.000001091 48 1 -0.000000400 0.000003261 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000025 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 114 DE= 3.14D-11 DEPred=-9.43D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00207 0.00314 0.00350 0.00457 Eigenvalues --- 0.00549 0.00980 0.01211 0.01408 0.01495 Eigenvalues --- 0.01801 0.01848 0.01937 0.02063 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02449 Eigenvalues --- 0.02506 0.02751 0.02959 0.03829 0.03859 Eigenvalues --- 0.04779 0.04916 0.05282 0.05587 0.05611 Eigenvalues --- 0.05677 0.05904 0.06062 0.06466 0.06807 Eigenvalues --- 0.07313 0.07998 0.08845 0.09335 0.12355 Eigenvalues --- 0.13763 0.14643 0.15163 0.15940 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16029 0.16046 Eigenvalues --- 0.16065 0.16116 0.16311 0.16523 0.17433 Eigenvalues --- 0.18169 0.18625 0.19990 0.21320 0.22049 Eigenvalues --- 0.22494 0.22826 0.23197 0.23757 0.24002 Eigenvalues --- 0.24147 0.24423 0.24775 0.24968 0.25022 Eigenvalues --- 0.25437 0.25823 0.25966 0.26508 0.26862 Eigenvalues --- 0.28248 0.28617 0.29390 0.31199 0.31628 Eigenvalues --- 0.32548 0.32965 0.34279 0.34442 0.34502 Eigenvalues --- 0.34541 0.34570 0.34794 0.35117 0.35350 Eigenvalues --- 0.35401 0.35426 0.35469 0.35506 0.35554 Eigenvalues --- 0.35594 0.35639 0.35896 0.36080 0.36220 Eigenvalues --- 0.39368 0.41225 0.41748 0.42027 0.42441 Eigenvalues --- 0.42957 0.43800 0.44362 0.45538 0.45961 Eigenvalues --- 0.46610 0.47186 0.47330 0.47522 0.47688 Eigenvalues --- 0.47745 0.48712 0.50368 0.51815 0.52029 Eigenvalues --- 0.52970 0.54778 0.55440 0.56699 0.61297 Eigenvalues --- 0.62668 0.65544 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.84863303D-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: 0.54918 0.45082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 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2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 -0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 -0.00000 0.00000 0.00000 3.11389 D9 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 0.00000 -0.00000 0.00000 0.00000 -0.98138 D11 1.10575 0.00000 -0.00000 0.00000 0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 0.00000 0.00000 -3.11960 D13 2.12749 0.00000 -0.00000 0.00000 0.00000 2.12749 D14 -2.06857 0.00000 -0.00000 0.00000 0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 0.00000 0.00000 -0.01073 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 0.00000 -0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D19 0.03308 0.00000 -0.00000 0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12052 -0.00000 -0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D23 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 -0.00000 0.00001 0.00000 -0.92412 D31 1.24691 0.00000 -0.00000 0.00001 0.00000 1.24691 D32 -2.98851 -0.00000 -0.00000 0.00001 0.00000 -2.98850 D33 -2.99423 0.00000 -0.00000 0.00001 0.00000 -2.99423 D34 -0.82320 0.00000 -0.00000 0.00001 0.00000 -0.82320 D35 1.22457 0.00000 -0.00000 0.00001 0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 0.00001 0.00000 1.17208 D37 -2.94007 0.00000 -0.00000 0.00001 0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 0.00001 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05306 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09925 -0.00000 -0.00000 0.00000 0.00000 -3.09924 D49 0.04735 -0.00000 -0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 -0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 -0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 -0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 -0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 -0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 -0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 -0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11780 D61 1.06214 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0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11762 -0.00000 -0.00001 -0.00001 -0.00002 -3.11764 D90 0.02432 -0.00000 -0.00001 -0.00001 -0.00002 0.02430 D91 0.02310 -0.00000 -0.00001 -0.00001 -0.00002 0.02308 D92 -3.11814 -0.00000 -0.00001 -0.00001 -0.00002 -3.11816 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.924055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714686 2.562756 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010385 -1.112126 -1.438022 4 8 0 -0.873535 0.290044 -1.258587 5 7 0 -2.130540 2.040722 0.730534 6 7 0 1.550231 -1.017786 0.229945 7 7 0 -1.823188 2.743056 -0.382413 8 7 0 -3.484558 3.761613 0.750817 9 7 0 8.660739 0.930160 -1.670598 10 6 0 -1.561269 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256227 12 6 0 -1.438019 0.801599 1.025493 13 6 0 -3.038200 -0.457646 -0.476213 14 6 0 -0.805342 -2.513849 -0.940634 15 6 0 0.478387 -1.383438 0.866273 16 6 0 -3.968977 -0.907363 0.461951 17 6 0 -3.519364 -0.242663 -1.770084 18 6 0 2.652128 -0.968652 1.055302 19 6 0 -5.304184 -1.134719 0.170925 20 6 0 -4.851021 -0.456758 -2.113534 21 6 0 -3.121955 2.659742 1.390043 22 6 0 2.404189 -1.316189 2.361075 23 6 0 -5.722445 -0.899761 -1.130600 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665479 3.762670 -0.326768 26 6 0 5.113887 -0.523105 1.273424 27 6 0 4.033612 -0.211605 -0.863682 28 6 0 6.325800 -0.139710 0.723533 29 6 0 5.240578 0.173422 -1.425464 30 6 0 6.396669 0.211816 -0.633143 31 6 0 7.644503 0.607719 -1.204979 32 1 0 -1.527096 -2.012026 1.021020 33 1 0 -0.380008 1.026580 1.182294 34 1 0 -1.859182 0.401380 1.947531 35 1 0 -0.152177 -2.100714 -1.710640 36 1 0 -1.796865 -2.678094 -1.370169 37 1 0 -0.403994 -3.479863 -0.623405 38 1 0 -1.072142 1.245321 -1.315341 39 1 0 -2.815611 0.095406 -2.522219 40 1 0 -5.989095 -1.482387 0.935037 41 1 0 -5.210908 -0.286376 -3.121920 42 1 0 -3.535359 2.283124 2.315317 43 1 0 3.087302 -1.361182 3.197148 44 1 0 -2.679764 4.528945 -1.089816 45 1 0 5.081127 -0.792743 2.323741 46 1 0 3.135054 -0.242844 -1.469287 47 1 0 7.219532 -0.111101 1.337584 48 1 0 5.294149 0.445199 -2.474370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611102 4.273459 6.297555 0.000000 5 N 5.076036 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811771 7 N 5.930799 4.755720 6.548569 2.772506 1.351440 8 N 7.156602 5.002024 6.401234 4.786120 2.189804 9 N 9.352698 12.862526 15.805352 9.564616 11.110828 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380813 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660012 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843694 6.111041 4.205485 1.342028 22 C 1.711999 6.008904 10.154259 5.140565 5.872929 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141176 5.200952 6.618787 25 C 7.072932 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717196 12.437719 6.551451 7.703874 27 C 4.977163 8.087437 11.095524 4.948503 6.753612 28 C 6.077531 9.996657 13.545173 7.479566 8.732927 29 C 6.294672 9.450564 12.318234 6.117502 7.903704 30 C 6.767082 10.331807 13.496287 7.297477 8.827107 31 C 8.191656 11.723304 14.757301 8.524128 10.067333 32 H 2.767173 2.330601 6.076443 3.305038 4.107712 33 H 3.271157 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347248 3.356053 2.059650 35 H 4.384919 4.944293 6.934453 2.537801 5.198533 36 H 4.784359 3.888802 5.444047 3.110439 5.176052 37 H 3.821333 4.585817 7.064996 3.851769 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866912 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186141 6.699478 44 H 8.006098 6.396806 7.120197 4.610773 3.131545 45 H 4.433169 8.677566 12.667183 7.033029 7.910435 46 H 4.909699 7.483615 10.182659 4.049339 6.146574 47 H 6.775566 10.845070 14.532604 8.508746 9.613673 48 H 7.118542 9.938465 12.445917 6.288285 8.242762 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717217 12.703882 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053842 1.562113 12 C 3.587854 2.428952 3.609079 10.453246 1.547258 13 C 4.676121 3.424843 4.416672 11.841357 1.535096 14 C 3.026084 5.383555 7.029981 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317745 4.702919 12.939628 2.577687 17 C 5.504701 3.703668 4.731847 12.236843 2.548755 18 C 1.377609 5.989345 7.754163 6.865816 4.444593 19 C 6.855667 5.240291 5.255604 14.236363 3.867901 20 C 6.839786 4.733219 5.278861 13.589974 3.844841 21 C 6.058000 2.198941 1.324467 12.295969 3.606674 22 C 2.315168 6.471083 7.940677 7.774631 4.816465 23 C 7.399786 5.388331 5.502388 14.509177 4.332998 24 C 2.454814 6.710188 8.605034 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752116 4.127460 26 C 3.746092 7.844273 9.621081 4.833157 6.830103 27 C 2.830746 6.577518 8.655400 4.833741 5.641638 28 C 4.880646 8.714324 10.557660 3.511186 7.934385 29 C 4.216399 7.588660 9.681907 3.511445 6.933069 30 C 5.073934 8.604423 10.590329 2.591977 7.984419 31 C 6.468495 9.740300 11.731504 1.163402 9.303300 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968539 2.734477 4.159905 9.480686 2.160943 34 H 4.072865 3.303541 3.919839 11.137289 2.194398 35 H 2.799427 5.293257 7.178469 9.319619 2.833946 36 H 4.064485 5.510464 6.986896 11.066672 2.768327 37 H 3.257150 6.387246 7.988576 10.134807 3.502389 38 H 3.792941 1.917716 4.052220 9.744461 1.934181 39 H 5.279600 3.545945 4.959973 11.538141 2.710545 40 H 7.586465 6.078226 5.814308 15.074063 4.730549 41 H 7.581752 5.306506 5.862132 14.000318 4.714281 42 H 6.411553 3.228129 2.153177 12.902048 4.016855 43 H 3.359285 7.332866 8.684291 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911993 4.961052 45 H 4.111186 8.215516 9.827880 5.633539 7.108126 46 H 2.449406 5.889062 8.048838 5.652403 4.881250 47 H 5.847215 9.637188 11.398235 3.494347 8.904610 48 H 4.844643 7.766139 9.923011 3.495020 7.271904 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942830 5.583206 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689080 8.337987 6.625888 4.732209 27 C 5.223852 5.876590 7.086690 5.359265 4.123779 28 C 7.366348 7.826501 9.445896 7.697998 5.979922 29 C 6.586736 7.141811 8.356883 6.633976 5.509477 30 C 7.548959 8.030022 9.459892 7.706670 6.310242 31 C 8.923370 9.354401 10.760402 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362579 6.835689 8.595086 6.947580 4.863985 46 H 4.570927 5.312983 6.256308 4.578609 3.716675 47 H 8.305853 8.711121 10.422621 8.681134 6.876338 48 H 7.049105 7.595930 8.616020 6.950691 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309094 6.827689 4.543820 4.997729 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177969 25 C 4.912270 4.342231 7.250689 5.585238 5.076682 26 C 9.127133 9.158309 2.511244 10.494083 10.524983 27 C 8.141425 7.607232 2.482764 9.440179 8.975462 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462893 8.776587 3.762792 10.744846 10.134641 30 C 10.483244 9.991342 4.273867 11.805493 11.364378 31 C 11.829922 11.210461 5.702423 13.137645 12.573651 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471891 5.749150 34 H 2.893266 4.122094 4.798435 4.169408 5.116615 35 H 4.551066 3.846276 4.098308 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803161 7.102583 4.405542 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953250 6.368213 5.533497 45 H 9.240334 9.540988 2.745891 10.611609 10.883467 46 H 7.391787 6.661213 2.670874 8.643291 8.014874 47 H 11.250933 11.180287 4.655777 12.619523 12.558979 48 H 9.811061 8.868325 4.630101 11.037137 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823404 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946821 0.000000 26 C 8.830244 3.025629 11.106183 1.403779 9.024801 27 C 8.032810 3.778118 9.783938 1.403216 7.807750 28 C 9.876296 4.409611 12.213750 2.425955 9.857728 29 C 9.167378 4.960032 11.019372 2.426837 8.751890 30 C 10.034432 5.219199 12.180148 2.803776 9.737811 31 C 11.263284 6.624127 13.451890 4.232350 10.817611 32 H 4.950269 4.211286 4.844333 5.688428 6.038176 33 H 3.198226 3.824898 6.132039 4.663771 3.871284 34 H 2.646807 4.614910 5.108098 6.065290 4.137732 35 H 6.410597 4.871277 5.727707 4.901456 6.527715 36 H 6.153626 5.781506 4.316253 6.398550 6.582296 37 H 7.009710 4.634058 5.932967 5.355664 7.593195 38 H 3.677149 5.671176 5.124532 5.635064 3.138957 39 H 4.687799 7.285977 3.372928 7.434839 4.276842 40 H 5.058137 8.515188 2.162733 9.989959 6.336340 41 H 5.779373 9.439992 2.145523 9.850648 5.539572 42 H 1.081145 6.945169 5.175755 8.213042 3.150613 43 H 7.615006 1.080595 9.826187 2.948847 8.471501 44 H 3.136743 8.480614 6.223377 8.508380 1.081491 45 H 8.948854 2.727890 11.342888 2.165832 9.369467 46 H 7.466655 4.044491 8.888281 2.147339 7.141126 47 H 10.706385 5.068264 13.198815 3.408811 10.746610 48 H 9.522012 5.902193 11.179445 3.409985 8.886704 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709003 5.019876 6.821917 6.254540 7.062790 34 H 7.066313 6.557719 8.293664 7.863565 8.651872 35 H 6.254991 4.669785 7.192699 5.859593 7.028242 36 H 7.706559 6.350949 8.763827 7.593406 8.719449 37 H 6.541207 5.516484 7.632889 6.771336 7.738063 38 H 6.935127 5.328729 7.797747 6.404025 7.570777 39 H 8.812854 7.053853 9.703379 8.130876 9.404694 40 H 11.149482 10.261819 12.389679 11.593931 12.599075 41 H 11.223925 9.516637 12.161605 10.598252 11.881838 42 H 9.152591 8.580153 10.278441 9.770433 10.565458 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583794 8.221518 10.304598 9.045168 10.061202 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251913 0.000000 34 H 10.015035 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045710 2.473871 4.854807 4.877636 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492642 39 H 10.555168 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149627 4.650796 6.438288 41 H 13.028264 5.806229 6.602099 6.116078 5.556464 42 H 11.840135 4.914940 3.580347 2.546723 6.846333 43 H 6.635011 5.143130 4.667256 5.397765 5.926846 44 H 11.044445 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844877 5.868291 7.052330 6.736059 46 H 4.596569 5.573802 4.582355 6.085397 3.783625 47 H 2.676179 8.956407 7.685795 9.113601 8.221455 48 H 2.676178 8.048919 6.775342 8.409832 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701602 43 H 6.815403 5.592368 6.667637 8.347286 9.354829 44 H 7.266327 8.338925 3.662990 4.661169 7.154566 45 H 8.031581 6.781802 7.433663 9.307556 11.178279 46 H 5.501281 4.870182 4.465292 6.052560 9.516688 47 H 9.757909 8.562254 8.810775 10.753828 13.285718 48 H 7.826666 7.162474 6.520216 8.117441 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610402 0.000000 44 H 5.807190 4.167815 9.291431 0.000000 45 H 11.654940 9.149036 2.249733 10.010203 0.000000 46 H 8.508124 8.074537 4.798810 7.531671 4.298448 47 H 13.207337 11.061463 4.700639 11.199034 2.451514 48 H 10.550391 10.211723 6.348173 9.065168 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118892953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000452 -0.000003117 -0.000002070 2 9 0.000000321 -0.000002326 -0.000000769 3 9 -0.000000150 0.000001413 -0.000000213 4 8 -0.000000209 0.000001502 0.000000613 5 7 -0.000000004 -0.000000959 0.000002783 6 7 0.000000078 -0.000000264 -0.000001414 7 7 -0.000000189 0.000000329 0.000003812 8 7 -0.000000143 -0.000001116 0.000005222 9 7 -0.000000230 0.000002453 -0.000000051 10 6 0.000000002 0.000000122 0.000000054 11 6 0.000000151 -0.000000438 -0.000001663 12 6 0.000000093 -0.000001324 0.000001295 13 6 -0.000000044 0.000000417 0.000000041 14 6 -0.000000035 0.000001090 -0.000002861 15 6 0.000000187 -0.000001045 -0.000001652 16 6 0.000000125 -0.000000772 -0.000000415 17 6 -0.000000270 0.000001996 0.000000319 18 6 0.000000193 -0.000001173 -0.000001452 19 6 0.000000066 -0.000000489 -0.000000503 20 6 -0.000000275 0.000002350 0.000000272 21 6 0.000000110 -0.000001905 0.000003951 22 6 0.000000410 -0.000002830 -0.000001838 23 6 -0.000000141 0.000001084 -0.000000130 24 6 0.000000084 -0.000000435 -0.000001175 25 6 -0.000000158 0.000000228 0.000005166 26 6 0.000000280 -0.000001346 -0.000001251 27 6 -0.000000123 0.000001234 -0.000000755 28 6 0.000000143 -0.000000580 -0.000001131 29 6 -0.000000106 0.000001997 -0.000000402 30 6 -0.000000018 0.000001070 -0.000000588 31 6 -0.000000462 0.000001739 -0.000000167 32 1 0.000000242 -0.000001355 -0.000002135 33 1 0.000000131 -0.000001507 0.000001441 34 1 0.000000266 -0.000002522 0.000000883 35 1 -0.000000160 0.000002070 -0.000002438 36 1 -0.000000079 0.000001573 -0.000002913 37 1 0.000000068 0.000000722 -0.000004101 38 1 -0.000000265 0.000001528 0.000001832 39 1 -0.000000382 0.000002950 0.000000654 40 1 0.000000212 -0.000001460 -0.000000820 41 1 -0.000000450 0.000003569 0.000000539 42 1 0.000000225 -0.000003035 0.000003438 43 1 0.000000550 -0.000003806 -0.000002027 44 1 -0.000000378 0.000001190 0.000006083 45 1 0.000000338 -0.000002666 -0.000001617 46 1 -0.000000220 0.000001935 -0.000000656 47 1 0.000000176 -0.000001346 -0.000001092 48 1 -0.000000410 0.000003255 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000027 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 115 DE= -1.36D-12 DEPred=-1.92D-12 R= 7.09D-01 Trust test= 7.09D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00033 0.00213 0.00320 0.00347 0.00465 Eigenvalues --- 0.00546 0.00979 0.01219 0.01405 0.01496 Eigenvalues --- 0.01801 0.01842 0.01938 0.02064 0.02069 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02189 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02506 0.02748 0.02958 0.03833 0.03902 Eigenvalues --- 0.04778 0.04911 0.05283 0.05588 0.05610 Eigenvalues --- 0.05677 0.05895 0.06067 0.06470 0.06814 Eigenvalues --- 0.07323 0.07981 0.08865 0.09334 0.12346 Eigenvalues --- 0.13851 0.14630 0.15378 0.15940 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16028 0.16047 Eigenvalues --- 0.16067 0.16117 0.16316 0.16512 0.17444 Eigenvalues --- 0.18201 0.18637 0.20004 0.21380 0.22113 Eigenvalues --- 0.22516 0.22847 0.23182 0.23748 0.24015 Eigenvalues --- 0.24148 0.24432 0.24778 0.24968 0.25024 Eigenvalues --- 0.25448 0.25826 0.25975 0.26538 0.26875 Eigenvalues --- 0.28253 0.28632 0.29384 0.31145 0.31839 Eigenvalues --- 0.32537 0.32952 0.34343 0.34444 0.34511 Eigenvalues --- 0.34540 0.34570 0.34797 0.35161 0.35357 Eigenvalues --- 0.35401 0.35436 0.35476 0.35507 0.35568 Eigenvalues --- 0.35593 0.35647 0.35890 0.36100 0.36186 Eigenvalues --- 0.39342 0.41187 0.41764 0.42176 0.42445 Eigenvalues --- 0.42993 0.43821 0.44395 0.45813 0.45956 Eigenvalues --- 0.46601 0.47166 0.47352 0.47548 0.47688 Eigenvalues --- 0.47783 0.48727 0.50470 0.51748 0.52134 Eigenvalues --- 0.52914 0.54813 0.55423 0.56662 0.61218 Eigenvalues --- 0.62757 0.65433 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.04893837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63836 0.36164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -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 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.252737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714653 2.562764 2 9 0 -3.569177 -1.142509 1.732026 3 9 0 -7.010376 -1.112143 -1.438041 4 8 0 -0.873534 0.290059 -1.258577 5 7 0 -2.130558 2.040724 0.730545 6 7 0 1.550235 -1.017781 0.229946 7 7 0 -1.823203 2.743064 -0.382398 8 7 0 -3.484587 3.761606 0.750826 9 7 0 8.660753 0.930115 -1.670614 10 6 0 -1.561270 -0.209893 -0.138840 11 6 0 -0.886741 -1.562345 0.256231 12 6 0 -1.438031 0.801604 1.025503 13 6 0 -3.038198 -0.457644 -0.476214 14 6 0 -0.805335 -2.513837 -0.940631 15 6 0 0.478390 -1.383424 0.866277 16 6 0 -3.968976 -0.907371 0.461945 17 6 0 -3.519359 -0.242657 -1.770086 18 6 0 2.652132 -0.968640 1.055303 19 6 0 -5.304181 -1.134733 0.170912 20 6 0 -4.851013 -0.456758 -2.113542 21 6 0 -3.121980 2.659735 1.390051 22 6 0 2.404191 -1.316161 2.361079 23 6 0 -5.722439 -0.899771 -1.130614 24 6 0 3.948816 -0.565555 0.491506 25 6 0 -2.665501 3.762673 -0.326754 26 6 0 5.113894 -0.523108 1.273420 27 6 0 4.033618 -0.211612 -0.863686 28 6 0 6.325808 -0.139723 0.723526 29 6 0 5.240587 0.173404 -1.425472 30 6 0 6.396679 0.211795 -0.633152 31 6 0 7.644515 0.607685 -1.204993 32 1 0 -1.527090 -2.012019 1.021024 33 1 0 -0.380022 1.026590 1.182309 34 1 0 -1.859196 0.401379 1.947537 35 1 0 -0.152172 -2.100699 -1.710637 36 1 0 -1.796857 -2.678086 -1.370165 37 1 0 -0.403982 -3.479850 -0.623403 38 1 0 -1.072145 1.245335 -1.315327 39 1 0 -2.815605 0.095419 -2.522216 40 1 0 -5.989093 -1.482409 0.935020 41 1 0 -5.210898 -0.286374 -3.121929 42 1 0 -3.535388 2.283110 2.315320 43 1 0 3.087303 -1.361146 3.197153 44 1 0 -2.679786 4.528951 -1.089798 45 1 0 5.081133 -0.792741 2.323738 46 1 0 3.135059 -0.242847 -1.469291 47 1 0 7.219542 -0.111118 1.337575 48 1 0 5.294159 0.445174 -2.474380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336683 8.722107 3.130623 4.811787 7 N 5.930783 4.755722 6.548570 2.772507 1.351440 8 N 7.156589 5.002025 6.401231 4.786119 2.189804 9 N 9.352697 12.862539 15.805353 9.564626 11.110869 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081967 6.380807 2.822690 5.029222 15 C 1.749960 4.146126 7.839967 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260421 9.980051 4.400986 5.660023 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008909 10.154261 5.140558 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141176 5.200954 6.618808 25 C 7.072917 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717207 12.437721 6.551453 7.703897 27 C 4.977163 8.087446 11.095523 4.948510 6.753640 28 C 6.077531 9.996668 13.545175 7.479570 8.732957 29 C 6.294672 9.450574 12.318233 6.117510 7.903738 30 C 6.767082 10.331819 13.496287 7.297484 8.827141 31 C 8.191656 11.723316 14.757301 8.524137 10.067371 32 H 2.767174 2.330598 6.076446 3.305038 4.107710 33 H 3.271140 3.895881 7.443252 2.596913 2.072905 34 H 3.416388 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944287 6.934444 2.537803 5.198535 36 H 4.784364 3.888791 5.444039 3.110445 5.176051 37 H 3.821344 4.585811 7.064992 3.851771 5.940621 38 H 5.208332 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851487 40 H 6.938211 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139300 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186132 6.699474 44 H 8.006082 6.396809 7.120198 4.610774 3.131544 45 H 4.433168 8.677576 12.667185 7.033028 7.910454 46 H 4.909699 7.483622 10.182657 4.049347 6.146601 47 H 6.775566 10.845082 14.532607 8.508750 9.613703 48 H 7.118542 9.938476 12.445915 6.288296 8.242799 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613533 10.717257 12.703936 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497217 4.452118 5.944568 10.053841 1.562113 12 C 3.587869 2.428952 3.609079 10.453277 1.547258 13 C 4.676124 3.424843 4.416669 11.841365 1.535096 14 C 3.026078 5.383558 7.029980 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317747 4.702918 12.939638 2.577686 17 C 5.504701 3.703668 4.731842 12.236847 2.548755 18 C 1.377609 5.989353 7.754176 6.865815 4.444596 19 C 6.855669 5.240293 5.255603 14.236369 3.867901 20 C 6.839785 4.733218 5.278856 13.589975 3.844840 21 C 6.058016 2.198941 1.324467 12.296017 3.606673 22 C 2.315168 6.471077 7.940677 7.774630 4.816462 23 C 7.399786 5.388332 5.502385 14.509180 4.332998 24 C 2.454814 6.710207 8.605060 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752164 4.127460 26 C 3.746091 7.844292 9.621109 4.833156 6.830109 27 C 2.830747 6.577545 8.655432 4.833741 5.641647 28 C 4.880646 8.714351 10.557697 3.511186 7.934394 29 C 4.216399 7.588694 9.681948 3.511444 6.933080 30 C 5.073934 8.604456 10.590371 2.591977 7.984430 31 C 6.468495 9.740338 11.731553 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940439 2.143387 33 H 2.968559 2.734476 4.159905 9.480722 2.160943 34 H 4.072880 3.303541 3.919839 11.137320 2.194398 35 H 2.799422 5.293260 7.178468 9.319608 2.833945 36 H 4.064480 5.510467 6.986893 11.066662 2.768328 37 H 3.257139 6.387248 7.988574 10.134785 3.502390 38 H 3.792946 1.917716 4.052220 9.744480 1.934181 39 H 5.279600 3.545943 4.959967 11.538143 2.710545 40 H 7.586467 6.078228 5.814308 15.074070 4.730549 41 H 7.581750 5.306505 5.862126 14.000316 4.714281 42 H 6.411570 3.228129 2.153177 12.902097 4.016853 43 H 3.359286 7.332857 8.684287 7.746507 5.836392 44 H 7.099368 2.103221 2.150446 11.912043 4.961052 45 H 4.111186 8.215530 9.827903 5.633539 7.108131 46 H 2.449407 5.889089 8.048868 5.652403 4.881260 47 H 5.847215 9.637214 11.398274 3.494347 8.904618 48 H 4.844644 7.766178 9.923056 3.495020 7.271916 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456914 5.914940 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439130 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178727 6.532363 24 C 4.942829 5.583225 7.054538 5.333739 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689099 8.337992 6.625881 4.732209 27 C 5.223852 5.876613 7.086695 5.359256 4.123780 28 C 7.366348 7.826525 9.445902 7.697989 5.979922 29 C 6.586736 7.141838 8.356889 6.633966 5.509477 30 C 7.548959 8.030049 9.459899 7.706660 6.310242 31 C 8.923370 9.354430 10.760409 9.011867 7.720623 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190853 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147926 5.092845 3.427755 5.608321 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626154 43 H 4.947983 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835704 8.595089 6.947574 4.863984 46 H 4.570928 5.313006 6.256313 4.578601 3.716676 47 H 8.305853 8.711144 10.422627 8.681125 6.876337 48 H 7.049106 7.595959 8.616027 6.950680 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309089 6.827703 4.543818 4.997724 22 C 6.662664 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809783 1.470284 9.276029 9.177969 25 C 4.912271 4.342229 7.250698 5.585239 5.076680 26 C 9.127140 9.158310 2.511244 10.494089 10.524984 27 C 8.141431 7.607233 2.482764 9.440182 8.975461 28 C 10.326679 10.156575 3.780619 11.685550 11.535632 29 C 9.462900 8.776589 3.762792 10.744850 10.134640 30 C 10.483252 9.991344 4.273867 11.805498 11.364378 31 C 11.829930 11.210464 5.702423 13.137651 12.573652 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631946 5.471891 5.749149 34 H 2.893266 4.122093 4.798449 4.169408 5.116613 35 H 4.551059 3.846271 4.098305 5.569247 4.994395 36 H 3.348157 3.009695 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296983 5.490215 5.579936 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715127 4.803155 7.102599 4.405538 5.371458 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798578 4.892434 7.953258 6.368214 5.533495 45 H 9.240341 9.540988 2.745890 10.611615 10.883468 46 H 7.391792 6.661214 2.670874 8.643293 8.014872 47 H 11.250942 11.180289 4.655777 12.619530 12.558980 48 H 9.811068 8.868328 4.630101 11.037141 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823429 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632890 7.946842 0.000000 26 C 8.830272 3.025628 11.106186 1.403779 9.024824 27 C 8.032842 3.778118 9.783939 1.403216 7.807780 28 C 9.876332 4.409611 12.213753 2.425955 9.857760 29 C 9.167417 4.960032 11.019373 2.426836 8.751929 30 C 10.034472 5.219198 12.180151 2.803776 9.737850 31 C 11.263329 6.624126 13.451893 4.232350 10.817656 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663794 3.871283 34 H 2.646806 4.614914 5.108097 6.065311 4.137732 35 H 6.410597 4.871280 5.727698 4.901450 6.527717 36 H 6.153623 5.781508 4.316246 6.398545 6.582297 37 H 7.009708 4.634061 5.932963 5.355651 7.593195 38 H 3.677148 5.671168 5.124533 5.635071 3.138957 39 H 4.687794 7.285974 3.372928 7.434838 4.276838 40 H 5.058137 8.515193 2.162733 9.989964 6.336342 41 H 5.779368 9.439991 2.145523 9.850646 5.539569 42 H 1.081145 6.945174 5.175749 8.213069 3.150613 43 H 7.615005 1.080595 9.826189 2.948847 8.471493 44 H 3.136743 8.480608 6.223377 8.508400 1.081491 45 H 8.948878 2.727889 11.342891 2.165832 9.369485 46 H 7.466683 4.044491 8.888281 2.147339 7.141155 47 H 10.706422 5.068263 13.198818 3.408811 10.746643 48 H 9.522053 5.902193 11.179446 3.409985 8.886747 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709026 5.019906 6.821945 6.254574 7.062823 34 H 7.066335 6.557742 8.293690 7.863591 8.651899 35 H 6.254985 4.669777 7.192691 5.859583 7.028233 36 H 7.706553 6.350942 8.763819 7.593397 8.719440 37 H 6.541194 5.516468 7.632873 6.771318 7.738044 38 H 6.935134 5.328742 7.797758 6.404042 7.570793 39 H 8.812853 7.053853 9.703379 8.130877 9.404695 40 H 11.149489 10.261823 12.389687 11.593936 12.599081 41 H 11.223923 9.516634 12.161604 10.598250 11.881836 42 H 9.152622 8.580184 10.278478 9.770471 10.565499 43 H 2.917212 4.325200 4.254248 5.325423 5.300693 44 H 9.583816 8.221548 10.304629 9.045206 10.061241 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382594 3.251911 0.000000 34 H 10.015065 2.606379 1.778881 0.000000 35 H 8.269181 3.059450 4.266262 4.749375 0.000000 36 H 9.998154 2.496839 4.716691 4.527045 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740648 4.034336 2.600975 3.460924 3.492645 39 H 10.555170 4.319273 4.530193 4.581160 3.546191 40 H 13.957916 4.494147 6.149627 4.650796 6.438279 41 H 13.028262 5.806234 6.602098 6.116077 5.556458 42 H 11.840180 4.914936 3.580347 2.546722 6.846331 43 H 6.635010 5.143131 4.667250 5.397767 5.926849 44 H 11.044491 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844875 5.868308 7.052348 6.736054 46 H 4.596569 5.573802 4.582385 6.085419 3.783616 47 H 2.676179 8.956406 7.685822 9.113626 8.221448 48 H 2.676178 8.048918 6.775378 8.409860 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171341 4.712109 2.412165 0.000000 40 H 4.931365 6.132856 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420183 7.187037 4.508452 5.357783 4.701599 43 H 6.815406 5.592373 6.667626 8.347281 9.354834 44 H 7.266330 8.338927 3.662991 4.661166 7.154569 45 H 8.031575 6.781791 7.433666 9.307555 11.178287 46 H 5.501274 4.870167 4.465307 6.052560 9.516690 47 H 9.757902 8.562238 8.810785 10.753829 13.285727 48 H 7.826657 7.162454 6.520236 8.117443 11.943674 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610405 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654939 9.149063 2.249732 10.010219 0.000000 46 H 8.508120 8.074565 4.798809 7.531699 4.298448 47 H 13.207336 11.061502 4.700638 11.199066 2.451514 48 H 10.550388 10.211764 6.348172 9.065213 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114624966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2138 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003164 -0.000002118 2 9 0.000000295 -0.000002319 -0.000000776 3 9 -0.000000168 0.000001413 -0.000000209 4 8 -0.000000202 0.000001468 0.000000593 5 7 0.000000079 -0.000001043 0.000002929 6 7 0.000000090 -0.000000208 -0.000001340 7 7 -0.000000226 0.000000364 0.000003778 8 7 -0.000000006 -0.000001065 0.000005210 9 7 -0.000000303 0.000002445 -0.000000021 10 6 -0.000000008 0.000000047 0.000000087 11 6 0.000000100 -0.000000359 -0.000001667 12 6 0.000000098 -0.000001343 0.000001332 13 6 -0.000000053 0.000000426 -0.000000033 14 6 -0.000000019 0.000001092 -0.000002858 15 6 0.000000215 -0.000001080 -0.000001650 16 6 0.000000103 -0.000000793 -0.000000361 17 6 -0.000000246 0.000001977 0.000000346 18 6 0.000000193 -0.000001213 -0.000001489 19 6 0.000000091 -0.000000480 -0.000000477 20 6 -0.000000307 0.000002341 0.000000277 21 6 0.000000051 -0.000001910 0.000003859 22 6 0.000000426 -0.000002803 -0.000001878 23 6 -0.000000114 0.000001113 -0.000000172 24 6 0.000000091 -0.000000453 -0.000001151 25 6 -0.000000276 0.000000265 0.000005144 26 6 0.000000190 -0.000001358 -0.000001284 27 6 -0.000000121 0.000001231 -0.000000765 28 6 0.000000100 -0.000000629 -0.000000945 29 6 -0.000000270 0.000001967 -0.000000458 30 6 -0.000000108 0.000001061 -0.000000582 31 6 -0.000000139 0.000001833 -0.000000298 32 1 0.000000244 -0.000001351 -0.000002136 33 1 0.000000130 -0.000001495 0.000001434 34 1 0.000000268 -0.000002509 0.000000892 35 1 -0.000000153 0.000002075 -0.000002449 36 1 -0.000000081 0.000001577 -0.000002910 37 1 0.000000069 0.000000725 -0.000004102 38 1 -0.000000258 0.000001541 0.000001802 39 1 -0.000000375 0.000002939 0.000000646 40 1 0.000000201 -0.000001454 -0.000000817 41 1 -0.000000449 0.000003568 0.000000537 42 1 0.000000236 -0.000003037 0.000003462 43 1 0.000000530 -0.000003816 -0.000002010 44 1 -0.000000375 0.000001176 0.000006092 45 1 0.000000395 -0.000002636 -0.000001613 46 1 -0.000000202 0.000001925 -0.000000638 47 1 0.000000210 -0.000001325 -0.000001082 48 1 -0.000000390 0.000003271 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 116 DE= -2.73D-11 DEPred=-3.25D-12 R= 8.39D+00 Trust test= 8.39D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00228 0.00317 0.00349 0.00464 Eigenvalues --- 0.00545 0.00979 0.01218 0.01408 0.01495 Eigenvalues --- 0.01801 0.01843 0.01938 0.02063 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02188 0.02192 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02506 0.02752 0.02957 0.03835 0.03899 Eigenvalues --- 0.04786 0.04913 0.05280 0.05587 0.05610 Eigenvalues --- 0.05677 0.05902 0.06063 0.06465 0.06811 Eigenvalues --- 0.07329 0.07998 0.08860 0.09332 0.12350 Eigenvalues --- 0.13855 0.14632 0.15244 0.15940 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16028 0.16048 Eigenvalues --- 0.16065 0.16117 0.16308 0.16505 0.17453 Eigenvalues --- 0.18176 0.18625 0.20023 0.21349 0.22083 Eigenvalues --- 0.22506 0.22832 0.23206 0.23754 0.24034 Eigenvalues --- 0.24150 0.24433 0.24776 0.24969 0.25023 Eigenvalues --- 0.25449 0.25834 0.25983 0.26520 0.26883 Eigenvalues --- 0.28250 0.28634 0.29390 0.31184 0.31759 Eigenvalues --- 0.32518 0.32981 0.34325 0.34444 0.34507 Eigenvalues --- 0.34541 0.34570 0.34796 0.35176 0.35359 Eigenvalues --- 0.35401 0.35431 0.35478 0.35512 0.35561 Eigenvalues --- 0.35596 0.35641 0.35897 0.36086 0.36225 Eigenvalues --- 0.39267 0.41196 0.41795 0.42094 0.42470 Eigenvalues --- 0.42963 0.43777 0.44399 0.45688 0.45965 Eigenvalues --- 0.46600 0.47190 0.47342 0.47532 0.47681 Eigenvalues --- 0.47747 0.48722 0.50439 0.51598 0.52103 Eigenvalues --- 0.52850 0.54746 0.55447 0.56645 0.61281 Eigenvalues --- 0.62742 0.65574 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.07866328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.56013656D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 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2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 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0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.683304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714688 2.562756 2 9 0 -3.569173 -1.142495 1.732033 3 9 0 -7.010386 -1.112125 -1.438018 4 8 0 -0.873535 0.290041 -1.258589 5 7 0 -2.130539 2.040722 0.730532 6 7 0 1.550231 -1.017787 0.229945 7 7 0 -1.823187 2.743054 -0.382417 8 7 0 -3.484555 3.761614 0.750815 9 7 0 8.660738 0.930165 -1.670595 10 6 0 -1.561268 -0.209903 -0.138847 11 6 0 -0.886745 -1.562356 0.256227 12 6 0 -1.438018 0.801599 1.025491 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940634 15 6 0 0.478387 -1.383440 0.866273 16 6 0 -3.968977 -0.907362 0.461953 17 6 0 -3.519365 -0.242664 -1.770084 18 6 0 2.652128 -0.968654 1.055302 19 6 0 -5.304184 -1.134717 0.170927 20 6 0 -4.851022 -0.456759 -2.113533 21 6 0 -3.121951 2.659743 1.390042 22 6 0 2.404189 -1.316191 2.361074 23 6 0 -5.722446 -0.899760 -1.130598 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665478 3.762670 -0.326771 26 6 0 5.113887 -0.523110 1.273423 27 6 0 4.033610 -0.211600 -0.863680 28 6 0 6.325800 -0.139713 0.723533 29 6 0 5.240577 0.173428 -1.425461 30 6 0 6.396669 0.211819 -0.633141 31 6 0 7.644502 0.607723 -1.204977 32 1 0 -1.527096 -2.012026 1.021020 33 1 0 -0.380007 1.026579 1.182291 34 1 0 -1.859180 0.401381 1.947529 35 1 0 -0.152177 -2.100717 -1.710640 36 1 0 -1.796866 -2.678095 -1.370168 37 1 0 -0.403996 -3.479865 -0.623404 38 1 0 -1.072143 1.245318 -1.315343 39 1 0 -2.815612 0.095403 -2.522220 40 1 0 -5.989095 -1.482384 0.935040 41 1 0 -5.210910 -0.286379 -3.121919 42 1 0 -3.535354 2.283126 2.315317 43 1 0 3.087301 -1.361183 3.197148 44 1 0 -2.679763 4.528943 -1.089820 45 1 0 5.081128 -0.792753 2.323739 46 1 0 3.135052 -0.242835 -1.469285 47 1 0 7.219533 -0.111108 1.337584 48 1 0 5.294147 0.445210 -2.474367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611103 4.273459 6.297555 0.000000 5 N 5.076037 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811770 7 N 5.930800 4.755719 6.548567 2.772506 1.351440 8 N 7.156603 5.002024 6.401235 4.786120 2.189804 9 N 9.352697 12.862524 15.805352 9.564615 11.110824 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081976 6.380814 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660011 19 C 6.536683 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140566 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641455 11.141176 5.200953 6.618785 25 C 7.072933 5.395923 6.623951 4.017274 2.090252 26 C 4.702433 8.717195 12.437719 6.551452 7.703874 27 C 4.977163 8.087435 11.095524 4.948502 6.753607 28 C 6.077531 9.996656 13.545174 7.479567 8.732927 29 C 6.294672 9.450562 12.318234 6.117500 7.903698 30 C 6.767082 10.331806 13.496287 7.297476 8.827104 31 C 8.191656 11.723302 14.757301 8.524128 10.067329 32 H 2.767173 2.330601 6.076443 3.305038 4.107712 33 H 3.271158 3.895880 7.443252 2.596912 2.072905 34 H 3.416397 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944294 6.934455 2.537800 5.198533 36 H 4.784359 3.888804 5.444048 3.110438 5.176052 37 H 3.821332 4.585818 7.064997 3.851769 5.940621 38 H 5.208346 4.606877 6.390252 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866911 3.475090 6.139308 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186142 6.699478 44 H 8.006100 6.396806 7.120196 4.610774 3.131545 45 H 4.433169 8.677565 12.667183 7.033032 7.910438 46 H 4.909699 7.483612 10.182659 4.049336 6.146566 47 H 6.775566 10.845069 14.532604 8.508747 9.613674 48 H 7.118541 9.938463 12.445916 6.288282 8.242754 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961541 2.254289 0.000000 9 N 7.613533 10.717213 12.703876 0.000000 10 C 3.235755 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587853 2.428953 3.609079 10.453242 1.547258 13 C 4.676121 3.424842 4.416672 11.841356 1.535096 14 C 3.026084 5.383555 7.029982 10.099543 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702919 12.939627 2.577687 17 C 5.504701 3.703668 4.731849 12.236843 2.548755 18 C 1.377609 5.989345 7.754162 6.865815 4.444593 19 C 6.855666 5.240290 5.255605 14.236362 3.867901 20 C 6.839786 4.733218 5.278863 13.589974 3.844841 21 C 6.057998 2.198941 1.324467 12.295963 3.606674 22 C 2.315168 6.471084 7.940677 7.774630 4.816465 23 C 7.399786 5.388329 5.502389 14.509177 4.332998 24 C 2.454814 6.710187 8.605032 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752111 4.127460 26 C 3.746091 7.844275 9.621081 4.833156 6.830103 27 C 2.830746 6.577513 8.655393 4.833741 5.641636 28 C 4.880646 8.714325 10.557659 3.511186 7.934385 29 C 4.216399 7.588655 9.681900 3.511445 6.933067 30 C 5.073934 8.604420 10.590324 2.591977 7.984418 31 C 6.468495 9.740297 11.731499 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968537 2.734478 4.159905 9.480681 2.160943 34 H 4.072863 3.303541 3.919839 11.137285 2.194398 35 H 2.799428 5.293257 7.178470 9.319620 2.833946 36 H 4.064485 5.510463 6.986896 11.066674 2.768327 37 H 3.257151 6.387246 7.988576 10.134810 3.502389 38 H 3.792941 1.917716 4.052220 9.744459 1.934181 39 H 5.279600 3.545944 4.959975 11.538141 2.710545 40 H 7.586465 6.078224 5.814308 15.074062 4.730549 41 H 7.581752 5.306505 5.862134 14.000319 4.714281 42 H 6.411551 3.228129 2.153177 12.902041 4.016855 43 H 3.359285 7.332868 8.684290 7.746508 5.836395 44 H 7.099355 2.103221 2.150446 11.911988 4.961052 45 H 4.111186 8.215521 9.827883 5.633539 7.108128 46 H 2.449406 5.889054 8.048829 5.652403 4.881247 47 H 5.847215 9.637190 11.398236 3.494347 8.904610 48 H 4.844643 7.766131 9.923001 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798010 5.178734 6.532363 24 C 4.942829 5.583204 7.054534 5.333747 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689080 8.337988 6.625887 4.732209 27 C 5.223852 5.876585 7.086689 5.359267 4.123779 28 C 7.366348 7.826500 9.445896 7.697998 5.979922 29 C 6.586736 7.141806 8.356882 6.633978 5.509477 30 C 7.548959 8.030019 9.459892 7.706672 6.310242 31 C 8.923370 9.354397 10.760401 9.011880 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608331 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626149 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835691 8.595087 6.947578 4.863985 46 H 4.570927 5.312976 6.256307 4.578612 3.716675 47 H 8.305853 8.711121 10.422621 8.681133 6.876337 48 H 7.049105 7.595924 8.616018 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827687 4.543821 4.997730 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177970 25 C 4.912270 4.342232 7.250688 5.585237 5.076682 26 C 9.127133 9.158309 2.511244 10.494083 10.524984 27 C 8.141424 7.607231 2.482764 9.440178 8.975462 28 C 10.326671 10.156574 3.780619 11.685544 11.535632 29 C 9.462891 8.776587 3.762792 10.744845 10.134641 30 C 10.483243 9.991342 4.273867 11.805492 11.364378 31 C 11.829921 11.210461 5.702423 13.137644 12.573652 32 H 2.737813 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631931 5.471890 5.749150 34 H 2.893266 4.122094 4.798433 4.169408 5.116615 35 H 4.551067 3.846277 4.098308 5.569258 4.994403 36 H 3.348168 3.009694 5.347770 4.130167 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803163 7.102580 4.405544 5.371467 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798576 4.892436 7.953250 6.368211 5.533496 45 H 9.240334 9.540989 2.745891 10.611609 10.883468 46 H 7.391786 6.661212 2.670874 8.643290 8.014873 47 H 11.250933 11.180288 4.655777 12.619523 12.558980 48 H 9.811059 8.868324 4.630101 11.037136 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823401 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946820 0.000000 26 C 8.830243 3.025628 11.106183 1.403779 9.024802 27 C 8.032804 3.778118 9.783938 1.403216 7.807745 28 C 9.876294 4.409611 12.213750 2.425954 9.857728 29 C 9.167372 4.960032 11.019372 2.426836 8.751884 30 C 10.034427 5.219198 12.180148 2.803776 9.737808 31 C 11.263278 6.624126 13.451890 4.232350 10.817607 32 H 4.950270 4.211286 4.844333 5.688428 6.038176 33 H 3.198225 3.824898 6.132039 4.663768 3.871284 34 H 2.646807 4.614909 5.108097 6.065288 4.137732 35 H 6.410598 4.871277 5.727708 4.901456 6.527716 36 H 6.153627 5.781506 4.316254 6.398551 6.582296 37 H 7.009710 4.634059 5.932967 5.355665 7.593195 38 H 3.677149 5.671178 5.124531 5.635065 3.138957 39 H 4.687801 7.285978 3.372928 7.434839 4.276843 40 H 5.058138 8.515187 2.162733 9.989958 6.336339 41 H 5.779375 9.439992 2.145523 9.850649 5.539573 42 H 1.081145 6.945168 5.175758 8.213038 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471502 44 H 3.136743 8.480615 6.223376 8.508380 1.081491 45 H 8.948857 2.727890 11.342888 2.165832 9.369471 46 H 7.466646 4.044491 8.888280 2.147339 7.141117 47 H 10.706385 5.068264 13.198815 3.408811 10.746612 48 H 9.522002 5.902193 11.179445 3.409985 8.886694 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709003 5.019870 6.821916 6.254534 7.062787 34 H 7.066312 6.557715 8.293663 7.863560 8.651869 35 H 6.254991 4.669788 7.192699 5.859595 7.028243 36 H 7.706558 6.350951 8.763827 7.593408 8.719450 37 H 6.541207 5.516487 7.632889 6.771340 7.738066 38 H 6.935129 5.328726 7.797748 6.404022 7.570777 39 H 8.812855 7.053853 9.703380 8.130876 9.404694 40 H 11.149481 10.261818 12.389679 11.593930 12.599074 41 H 11.223926 9.516637 12.161607 10.598253 11.881839 42 H 9.152589 8.580146 10.278438 9.770425 10.565453 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583796 8.221513 10.304599 9.045162 10.061199 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382555 3.251914 0.000000 34 H 10.015031 2.606383 1.778881 0.000000 35 H 8.269193 3.059450 4.266255 4.749374 0.000000 36 H 9.998166 2.496839 4.716688 4.527049 1.776031 37 H 9.045713 2.473871 4.854807 4.877636 1.774132 38 H 8.740629 4.034336 2.600976 3.460924 3.492642 39 H 10.555168 4.319268 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438290 41 H 13.028265 5.806229 6.602099 6.116078 5.556465 42 H 11.840128 4.914941 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667256 5.397764 5.926846 44 H 11.044441 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844876 5.868293 7.052331 6.736057 46 H 4.596569 5.573803 4.582347 6.085391 3.783629 47 H 2.676179 8.956407 7.685796 9.113600 8.221455 48 H 2.676178 8.048919 6.775334 8.409826 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931379 6.132864 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420192 7.187041 4.508453 5.357791 4.701603 43 H 6.815403 5.592368 6.667638 8.347286 9.354827 44 H 7.266327 8.338925 3.662990 4.661170 7.154564 45 H 8.031579 6.781800 7.433667 9.307558 11.178279 46 H 5.501284 4.870188 4.465287 6.052559 9.516687 47 H 9.757909 8.562254 8.810777 10.753830 13.285718 48 H 7.826669 7.162479 6.520211 8.117441 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654941 9.149037 2.249733 10.010208 0.000000 46 H 8.508124 8.074529 4.798809 7.531662 4.298448 47 H 13.207338 11.061461 4.700639 11.199037 2.451514 48 H 10.550391 10.211714 6.348173 9.065158 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119475614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2593. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2229 2081. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 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 0.000000512 -0.000003110 -0.000002097 2 9 0.000000330 -0.000002331 -0.000000739 3 9 -0.000000159 0.000001415 -0.000000220 4 8 -0.000000218 0.000001518 0.000000619 5 7 -0.000000102 -0.000000928 0.000002886 6 7 0.000000042 -0.000000257 -0.000001461 7 7 -0.000000153 0.000000259 0.000003851 8 7 -0.000000230 -0.000001132 0.000005370 9 7 -0.000000297 0.000002422 -0.000000020 10 6 -0.000000043 0.000000118 0.000000100 11 6 0.000000129 -0.000000418 -0.000001675 12 6 0.000000104 -0.000001331 0.000001313 13 6 -0.000000065 0.000000387 0.000000073 14 6 -0.000000029 0.000001105 -0.000002848 15 6 0.000000111 -0.000001063 -0.000001649 16 6 0.000000127 -0.000000743 -0.000000558 17 6 -0.000000218 0.000001992 0.000000384 18 6 0.000000257 -0.000001181 -0.000001379 19 6 0.000000083 -0.000000490 -0.000000499 20 6 -0.000000266 0.000002361 0.000000246 21 6 0.000000215 -0.000001956 0.000003852 22 6 0.000000364 -0.000002838 -0.000001820 23 6 -0.000000168 0.000001059 -0.000000062 24 6 0.000000099 -0.000000427 -0.000001193 25 6 -0.000000111 0.000000247 0.000005060 26 6 0.000000261 -0.000001339 -0.000001262 27 6 -0.000000140 0.000001215 -0.000000719 28 6 0.000000133 -0.000000600 -0.000001037 29 6 -0.000000185 0.000001989 -0.000000467 30 6 -0.000000129 0.000001029 -0.000000511 31 6 -0.000000195 0.000001832 -0.000000290 32 1 0.000000251 -0.000001347 -0.000002138 33 1 0.000000110 -0.000001508 0.000001436 34 1 0.000000287 -0.000002496 0.000000855 35 1 -0.000000160 0.000002063 -0.000002444 36 1 -0.000000070 0.000001573 -0.000002911 37 1 0.000000073 0.000000716 -0.000004105 38 1 -0.000000239 0.000001530 0.000001799 39 1 -0.000000394 0.000002950 0.000000649 40 1 0.000000213 -0.000001457 -0.000000830 41 1 -0.000000459 0.000003571 0.000000523 42 1 0.000000237 -0.000003020 0.000003401 43 1 0.000000539 -0.000003809 -0.000002036 44 1 -0.000000386 0.000001226 0.000006059 45 1 0.000000353 -0.000002649 -0.000001621 46 1 -0.000000221 0.000001928 -0.000000664 47 1 0.000000190 -0.000001331 -0.000001104 48 1 -0.000000386 0.000003257 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000027 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 117 DE= 3.96D-11 DEPred=-2.68D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00223 0.00315 0.00337 0.00470 Eigenvalues --- 0.00552 0.00979 0.01222 0.01407 0.01496 Eigenvalues --- 0.01801 0.01845 0.01939 0.02064 0.02069 Eigenvalues --- 0.02129 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02193 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02452 Eigenvalues --- 0.02506 0.02738 0.02956 0.03832 0.03908 Eigenvalues --- 0.04782 0.04917 0.05288 0.05589 0.05610 Eigenvalues --- 0.05677 0.05911 0.06059 0.06465 0.06818 Eigenvalues --- 0.07337 0.08015 0.08862 0.09338 0.12351 Eigenvalues --- 0.13911 0.14623 0.15280 0.15945 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16028 0.16048 Eigenvalues --- 0.16064 0.16118 0.16321 0.16510 0.17458 Eigenvalues --- 0.18209 0.18630 0.20078 0.21364 0.22073 Eigenvalues --- 0.22502 0.22844 0.23205 0.23775 0.24036 Eigenvalues --- 0.24154 0.24433 0.24780 0.24971 0.25023 Eigenvalues --- 0.25445 0.25842 0.25997 0.26488 0.26900 Eigenvalues --- 0.28253 0.28642 0.29397 0.31221 0.31763 Eigenvalues --- 0.32558 0.33044 0.34288 0.34444 0.34507 Eigenvalues --- 0.34542 0.34570 0.34795 0.35157 0.35361 Eigenvalues --- 0.35401 0.35432 0.35479 0.35513 0.35557 Eigenvalues --- 0.35597 0.35640 0.35902 0.36093 0.36248 Eigenvalues --- 0.39269 0.41216 0.41831 0.42151 0.42503 Eigenvalues --- 0.42948 0.43786 0.44418 0.45801 0.45971 Eigenvalues --- 0.46599 0.47181 0.47346 0.47542 0.47674 Eigenvalues --- 0.47792 0.48724 0.50396 0.51729 0.52113 Eigenvalues --- 0.52823 0.54825 0.55444 0.56636 0.61285 Eigenvalues --- 0.62750 0.65595 1.26079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.11489219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.81646851D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00001 -0.00001 -0.98138 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00001 -0.00001 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00001 -0.00001 -2.06857 D15 -0.01073 -0.00000 0.00000 -0.00001 -0.00001 -0.01074 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00001 -0.00001 -3.13695 D24 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92413 D31 1.24692 -0.00000 0.00000 -0.00001 -0.00001 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00001 -0.00001 -0.82321 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22456 D36 1.17208 -0.00000 0.00000 -0.00001 -0.00001 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00001 -0.00001 -2.94008 D38 -0.89230 -0.00000 0.00000 -0.00001 -0.00001 -0.89231 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 -0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 -0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06215 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00003 -0.00003 1.92779 D64 -1.24510 -0.00000 0.00000 -0.00003 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-0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D88 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11764 0.00000 0.00000 -0.00006 -0.00006 -3.11770 D90 0.02431 -0.00000 0.00000 -0.00006 -0.00006 0.02424 D91 0.02309 -0.00000 0.00000 -0.00007 -0.00007 0.02302 D92 -3.11815 -0.00000 0.00000 -0.00007 -0.00007 -3.11822 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D105 3.14109 0.00000 0.00000 0.00001 0.00001 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00001 0.00001 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000064 0.000004 NO Predicted change in Energy=-8.712460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714632 2.562759 2 9 0 -3.569178 -1.142534 1.732013 3 9 0 -7.010370 -1.112146 -1.438061 4 8 0 -0.873535 0.290085 -1.258565 5 7 0 -2.130576 2.040721 0.730573 6 7 0 1.550240 -1.017775 0.229937 7 7 0 -1.823220 2.743076 -0.382360 8 7 0 -3.484616 3.761594 0.750869 9 7 0 8.660776 0.930054 -1.670627 10 6 0 -1.561273 -0.209883 -0.138836 11 6 0 -0.886737 -1.562336 0.256222 12 6 0 -1.438043 0.801602 1.025518 13 6 0 -3.038199 -0.457638 -0.476217 14 6 0 -0.805327 -2.513816 -0.940650 15 6 0 0.478393 -1.383413 0.866269 16 6 0 -3.968976 -0.907382 0.461934 17 6 0 -3.519358 -0.242637 -1.770087 18 6 0 2.652135 -0.968629 1.055297 19 6 0 -5.304180 -1.134748 0.170896 20 6 0 -4.851010 -0.456741 -2.113548 21 6 0 -3.122005 2.659717 1.390082 22 6 0 2.404191 -1.316141 2.361075 23 6 0 -5.722436 -0.899772 -1.130628 24 6 0 3.948822 -0.565553 0.491499 25 6 0 -2.665526 3.762679 -0.326707 26 6 0 5.113882 -0.523025 1.273435 27 6 0 4.033646 -0.211704 -0.863716 28 6 0 6.325800 -0.139656 0.723540 29 6 0 5.240619 0.173296 -1.425503 30 6 0 6.396694 0.211765 -0.633162 31 6 0 7.644534 0.607638 -1.205004 32 1 0 -1.527084 -2.012020 1.021011 33 1 0 -0.380036 1.026593 1.182330 34 1 0 -1.859207 0.401364 1.947547 35 1 0 -0.152166 -2.100668 -1.710651 36 1 0 -1.796849 -2.678065 -1.370185 37 1 0 -0.403971 -3.479830 -0.623431 38 1 0 -1.072151 1.245361 -1.315305 39 1 0 -2.815604 0.095452 -2.522211 40 1 0 -5.989091 -1.482437 0.934998 41 1 0 -5.210893 -0.286346 -3.121934 42 1 0 -3.535415 2.283078 2.315344 43 1 0 3.087303 -1.361126 3.197149 44 1 0 -2.679812 4.528966 -1.089742 45 1 0 5.081102 -0.792577 2.323774 46 1 0 3.135101 -0.243001 -1.469338 47 1 0 7.219520 -0.110987 1.337607 48 1 0 5.294208 0.444991 -2.474430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611081 4.273458 6.297556 0.000000 5 N 5.076003 3.633947 6.201285 2.932839 0.000000 6 N 2.562360 5.336688 8.722108 3.130627 4.811802 7 N 5.930763 4.755724 6.548570 2.772508 1.351440 8 N 7.156568 5.002026 6.401227 4.786119 2.189804 9 N 9.352697 12.862557 15.805363 9.564646 11.110924 10 C 3.861566 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672674 2.969939 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139042 2.420109 2.919232 14 C 3.916146 4.081962 6.380804 2.822691 5.029222 15 C 1.749960 4.146127 7.839968 3.023777 4.306951 16 C 5.229511 1.352123 3.591934 3.738422 3.484708 17 C 6.259421 3.616214 3.612957 2.746966 3.660019 18 C 2.538005 6.260425 9.980052 4.400985 5.660031 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136309 4.661234 21 C 5.959359 3.843695 6.111033 4.205484 1.342028 22 C 1.711999 6.008910 10.154261 5.140549 5.872919 23 C 7.497775 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641473 11.141179 5.200959 6.618830 25 C 7.072896 5.395927 6.623950 4.017275 2.090252 26 C 4.702432 8.717202 12.437715 6.551438 7.703873 27 C 4.977164 8.087471 11.095538 4.948548 6.753725 28 C 6.077530 9.996669 13.545173 7.479562 8.732949 29 C 6.294673 9.450600 12.318249 6.117548 7.903826 30 C 6.767082 10.331833 13.496295 7.297499 8.827184 31 C 8.191656 11.723332 14.757310 8.524155 10.067421 32 H 2.767176 2.330596 6.076449 3.305038 4.107708 33 H 3.271118 3.895881 7.443252 2.596912 2.072905 34 H 3.416371 2.313888 6.347247 3.356052 2.059650 35 H 4.384932 4.944282 6.934439 2.537805 5.198536 36 H 4.784371 3.888783 5.444034 3.110447 5.176050 37 H 3.821359 4.585805 7.064989 3.851772 5.940621 38 H 5.208316 4.606879 6.390255 0.977354 2.436899 39 H 6.469728 4.494320 4.497749 2.325148 3.851485 40 H 6.938211 2.570359 2.609891 5.841444 5.229013 41 H 8.360956 5.195102 2.599133 4.755743 5.453934 42 H 5.866884 3.475087 6.139293 4.881644 2.131621 43 H 2.446120 6.819321 11.113513 6.186123 6.699464 44 H 8.006061 6.396810 7.120197 4.610775 3.131544 45 H 4.433166 8.677558 12.667172 7.032995 7.910384 46 H 4.909702 7.483660 10.182681 4.049416 6.146735 47 H 6.775564 10.845075 14.532599 8.508732 9.613669 48 H 7.118543 9.938512 12.445939 6.288353 8.242925 6 7 8 9 10 6 N 0.000000 7 N 5.089120 0.000000 8 N 6.961574 2.254290 0.000000 9 N 7.613535 10.717316 12.704008 0.000000 10 C 3.235768 2.974540 4.501495 10.398852 0.000000 11 C 2.497217 4.452119 5.944567 10.053843 1.562113 12 C 3.587884 2.428952 3.609079 10.453317 1.547258 13 C 4.676128 3.424844 4.416667 11.841381 1.535096 14 C 3.026071 5.383560 7.029979 10.099516 2.553912 15 C 1.299024 4.887168 6.495372 8.873520 2.558837 16 C 5.525193 4.317748 4.702917 12.939654 2.577686 17 C 5.504703 3.703668 4.731838 12.236861 2.548755 18 C 1.377609 5.989358 7.754186 6.865816 4.444598 19 C 6.855672 5.240295 5.255601 14.236383 3.867901 20 C 6.839787 4.733218 5.278851 13.589987 3.844841 21 C 6.058033 2.198941 1.324467 12.296081 3.606672 22 C 2.315168 6.471065 7.940668 7.774630 4.816458 23 C 7.399788 5.388332 5.502381 14.509191 4.332998 24 C 2.454815 6.710226 8.605085 5.395752 5.557425 25 C 6.398068 1.323694 1.353544 11.752234 4.127460 26 C 3.746093 7.844263 9.621081 4.833156 6.830099 27 C 2.830748 6.577637 8.655532 4.833741 5.641681 28 C 4.880647 8.714339 10.557688 3.511186 7.934390 29 C 4.216400 7.588791 9.682056 3.511444 6.933114 30 C 5.073936 8.604500 10.590425 2.591977 7.984446 31 C 6.468497 9.740391 11.731618 1.163402 9.303329 32 H 3.329300 4.966698 6.102420 10.940439 2.143388 33 H 2.968578 2.734475 4.159905 9.480768 2.160943 34 H 4.072895 3.303540 3.919839 11.137358 2.194398 35 H 2.799415 5.293263 7.178469 9.319594 2.833946 36 H 4.064475 5.510469 6.986890 11.066648 2.768327 37 H 3.257129 6.387249 7.988573 10.134759 3.502390 38 H 3.792953 1.917718 4.052220 9.744513 1.934181 39 H 5.279601 3.545942 4.959963 11.538156 2.710545 40 H 7.586471 6.078230 5.814307 15.074084 4.730549 41 H 7.581751 5.306505 5.862120 14.000326 4.714282 42 H 6.411586 3.228129 2.153177 12.902159 4.016851 43 H 3.359286 7.332844 8.684277 7.746506 5.836387 44 H 7.099382 2.103221 2.150447 11.912117 4.961053 45 H 4.111187 8.215453 9.827819 5.633539 7.108103 46 H 2.449408 5.889238 8.049022 5.652403 4.881317 47 H 5.847216 9.637174 11.398231 3.494347 8.904605 48 H 4.844645 7.766321 9.923213 3.495020 7.271965 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070713 0.000000 15 C 1.505905 2.910735 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815305 4.491012 17 C 3.574664 3.638367 1.397083 3.634857 4.922779 18 C 3.676224 4.456922 5.914942 4.280823 2.221020 19 C 4.438909 4.407589 2.451918 4.834981 5.829539 20 C 4.749064 4.804739 2.442773 4.687729 6.175805 21 C 4.909968 2.534014 3.634281 6.129009 5.439132 22 C 3.914234 4.585990 6.197327 4.757817 2.438784 23 C 5.074083 5.089171 2.798011 5.178724 6.532364 24 C 4.942830 5.583243 7.054543 5.333734 3.585140 25 C 5.644438 3.478967 4.239377 6.575079 6.147332 26 C 6.174327 6.689081 8.337984 6.625893 4.732210 27 C 5.223853 5.876680 7.086722 5.359225 4.123781 28 C 7.366349 7.826520 9.445899 7.697996 5.979923 29 C 6.586738 7.141904 8.356916 6.633937 5.509479 30 C 7.548960 8.030082 9.459912 7.706649 6.310243 31 C 8.923372 9.354467 10.760424 9.011854 7.720624 32 H 1.094149 2.815034 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149989 2.577775 34 H 2.768104 1.089820 2.828876 4.236818 3.133524 35 H 2.167484 4.190855 3.542959 1.090969 2.748195 36 H 2.172177 4.239836 2.696372 1.092975 3.443047 37 H 2.164171 4.703084 4.011792 1.093114 2.718958 38 H 3.222924 2.410447 2.733061 3.787212 3.751521 39 H 3.766760 3.870750 2.131092 3.653879 4.951692 40 H 5.147926 5.092845 3.427755 5.608316 6.468608 41 H 5.633686 5.711339 3.427793 5.397096 7.034010 42 H 5.103203 2.873568 3.943547 6.408203 5.626156 43 H 4.947982 5.465539 7.199422 5.796778 3.498558 44 H 6.490816 4.462013 5.036971 7.289493 6.982583 45 H 6.362579 6.835651 8.595067 6.947602 4.863984 46 H 4.570928 5.313111 6.256356 4.578547 3.716678 47 H 8.305854 8.711120 10.422616 8.681141 6.876338 48 H 7.049107 7.596052 8.616066 6.950637 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647928 6.826213 0.000000 19 C 1.385340 2.783678 8.007041 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781932 4.309085 6.827713 4.543816 4.997719 22 C 6.662664 7.301188 1.373789 8.015533 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925229 7.809786 1.470284 9.276034 9.177972 25 C 4.912271 4.342227 7.250705 5.585239 5.076677 26 C 9.127134 9.158301 2.511244 10.494084 10.524976 27 C 8.141454 7.607255 2.482764 9.440202 8.975479 28 C 10.326678 10.156570 3.780619 11.685549 11.535628 29 C 9.462924 8.776613 3.762793 10.744871 10.134660 30 C 10.483265 9.991354 4.273867 11.805509 11.364386 31 C 11.829945 11.210476 5.702423 13.137663 12.573662 32 H 2.737815 3.858769 4.307634 3.969730 4.826265 33 H 4.140015 4.492556 3.631956 5.471890 5.749148 34 H 2.893266 4.122092 4.798458 4.169408 5.116613 35 H 4.551054 3.846270 4.098303 5.569242 4.994392 36 H 3.348151 3.009696 5.347765 4.130148 3.848996 37 H 4.528220 4.636796 4.296981 5.490211 5.579935 38 H 4.022994 2.899963 4.938807 5.077773 4.220678 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715123 4.803149 7.102611 4.405533 5.371451 43 H 7.581448 8.341008 2.220576 8.923364 9.593656 44 H 5.798579 4.892433 7.953263 6.368215 5.533494 45 H 9.240322 9.540967 2.745890 10.611600 10.883449 46 H 7.391829 6.661252 2.670875 8.643323 8.014903 47 H 11.250933 11.180277 4.655777 12.619523 12.558970 48 H 9.811102 8.868364 4.630102 11.037171 10.191605 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078009 8.854796 0.000000 24 C 7.823453 2.538618 9.812045 0.000000 25 C 2.090996 7.662938 5.632889 7.946865 0.000000 26 C 8.830248 3.025627 11.106180 1.403779 9.024793 27 C 8.032932 3.778119 9.783956 1.403216 7.807880 28 C 9.876325 4.409610 12.213751 2.425955 9.857748 29 C 9.167513 4.960032 11.019392 2.426837 8.752037 30 C 10.034521 5.219198 12.180159 2.803776 9.737901 31 C 11.263386 6.624126 13.451903 4.232350 10.817718 32 H 4.950264 4.211288 4.844339 5.688427 6.038174 33 H 3.198227 3.824887 6.132038 4.663817 3.871283 34 H 2.646806 4.614910 5.108097 6.065329 4.137731 35 H 6.410597 4.871283 5.727694 4.901444 6.527719 36 H 6.153619 5.781511 4.316242 6.398540 6.582297 37 H 7.009706 4.634069 5.932960 5.355641 7.593196 38 H 3.677149 5.671157 5.124534 5.635080 3.138958 39 H 4.687790 7.285969 3.372929 7.434840 4.276835 40 H 5.058134 8.515195 2.162733 9.989970 6.336342 41 H 5.779362 9.439988 2.145523 9.850647 5.539566 42 H 1.081145 6.945170 5.175743 8.213094 3.150613 43 H 7.614997 1.080595 9.826189 2.948846 8.471480 44 H 3.136743 8.480596 6.223377 8.508422 1.081491 45 H 8.948804 2.727886 11.342875 2.165832 9.369400 46 H 7.466822 4.044493 8.888308 2.147339 7.141313 47 H 10.706386 5.068261 13.198810 3.408811 10.746598 48 H 9.522190 5.902194 11.179473 3.409985 8.886908 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520827 8.394508 33 H 5.709005 5.019987 6.821940 6.254652 7.062862 34 H 7.066321 6.557802 8.293687 7.863652 8.651931 35 H 6.254997 4.669743 7.192698 5.859552 7.028221 36 H 7.706564 6.350914 8.763825 7.593370 8.719430 37 H 6.541215 5.516414 7.632884 6.771266 7.738024 38 H 6.935111 5.328802 7.797747 6.404103 7.570818 39 H 8.812842 7.053876 9.703373 8.130901 9.404704 40 H 11.149485 10.261842 12.389687 11.593956 12.599092 41 H 11.223915 9.516650 12.161599 10.598267 11.881842 42 H 9.152601 8.580270 10.278475 9.770562 10.565548 43 H 2.917210 4.325201 4.254245 5.325424 5.300692 44 H 9.583782 8.221651 10.304614 9.045321 10.061294 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794709 0.000000 33 H 8.382637 3.251909 0.000000 34 H 10.015100 2.606377 1.778881 0.000000 35 H 8.269168 3.059450 4.266266 4.749376 0.000000 36 H 9.998142 2.496839 4.716691 4.527043 1.776031 37 H 9.045665 2.473871 4.854811 4.877634 1.774132 38 H 8.740679 4.034336 2.600974 3.460924 3.492647 39 H 10.555181 4.319276 4.530192 4.581159 3.546191 40 H 13.957929 4.494148 6.149627 4.650797 6.438273 41 H 13.028271 5.806238 6.602097 6.116076 5.556456 42 H 11.840237 4.914932 3.580348 2.546722 6.846330 43 H 6.635009 5.143132 4.667240 5.397762 5.926853 44 H 11.044556 6.969114 4.766330 5.189953 7.122258 45 H 4.580836 6.844878 5.868245 7.052300 6.736081 46 H 4.596569 5.573799 4.582510 6.085510 3.783555 47 H 2.676179 8.956408 7.685795 9.113606 8.221464 48 H 2.676178 8.048915 6.775485 8.409943 6.060258 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990172 4.822094 0.000000 39 H 3.171344 4.712111 2.412165 0.000000 40 H 4.931357 6.132850 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498570 4.300572 42 H 6.420177 7.187034 4.508452 5.357777 4.701595 43 H 6.815409 5.592381 6.667614 8.347275 9.354837 44 H 7.266331 8.338928 3.662992 4.661164 7.154570 45 H 8.031601 6.781842 7.433614 9.307531 11.178273 46 H 5.501227 4.870078 4.465414 6.052601 9.516718 47 H 9.757917 8.562265 8.810757 10.753814 13.285721 48 H 7.826617 7.162378 6.520329 8.117481 11.943702 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485515 7.610400 0.000000 44 H 5.807186 4.167815 9.291406 0.000000 45 H 11.654921 9.148994 2.249727 10.010130 0.000000 46 H 8.508148 8.074693 4.798812 7.531864 4.298448 47 H 13.207325 11.061471 4.700635 11.199016 2.451514 48 H 10.550416 10.211892 6.348173 9.065385 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623006 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3107756895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 608. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000455 -0.000003092 -0.000002147 2 9 0.000000271 -0.000002310 -0.000000809 3 9 -0.000000245 0.000001402 -0.000000233 4 8 -0.000000232 0.000001493 0.000000594 5 7 0.000000137 -0.000000992 0.000002890 6 7 0.000000054 -0.000000223 -0.000001346 7 7 -0.000000416 0.000000371 0.000003842 8 7 -0.000000055 -0.000000988 0.000005054 9 7 -0.000000311 0.000002456 -0.000000008 10 6 -0.000000022 -0.000000042 0.000000104 11 6 0.000000108 -0.000000298 -0.000001686 12 6 0.000000092 -0.000001359 0.000001332 13 6 -0.000000026 0.000000444 -0.000000033 14 6 -0.000000026 0.000001107 -0.000002796 15 6 0.000000213 -0.000001149 -0.000001643 16 6 0.000000197 -0.000000785 -0.000000295 17 6 -0.000000218 0.000001980 0.000000373 18 6 0.000000265 -0.000001133 -0.000001443 19 6 0.000000008 -0.000000485 -0.000000520 20 6 -0.000000325 0.000002343 0.000000244 21 6 0.000000165 -0.000002036 0.000003903 22 6 0.000000408 -0.000002885 -0.000001918 23 6 -0.000000003 0.000001124 -0.000000132 24 6 0.000000063 -0.000000459 -0.000001161 25 6 -0.000000160 0.000000333 0.000005107 26 6 0.000000164 -0.000001371 -0.000001304 27 6 -0.000000077 0.000001232 -0.000000712 28 6 0.000000125 -0.000000619 -0.000001042 29 6 -0.000000239 0.000001985 -0.000000456 30 6 -0.000000122 0.000001052 -0.000000535 31 6 -0.000000178 0.000001805 -0.000000298 32 1 0.000000240 -0.000001361 -0.000002140 33 1 0.000000120 -0.000001485 0.000001436 34 1 0.000000259 -0.000002521 0.000000920 35 1 -0.000000148 0.000002071 -0.000002466 36 1 -0.000000090 0.000001563 -0.000002923 37 1 0.000000080 0.000000719 -0.000004113 38 1 -0.000000259 0.000001519 0.000001799 39 1 -0.000000398 0.000002935 0.000000619 40 1 0.000000207 -0.000001452 -0.000000803 41 1 -0.000000429 0.000003566 0.000000550 42 1 0.000000212 -0.000003055 0.000003522 43 1 0.000000538 -0.000003814 -0.000001993 44 1 -0.000000392 0.000001172 0.000006108 45 1 0.000000393 -0.000002654 -0.000001604 46 1 -0.000000212 0.000001951 -0.000000648 47 1 0.000000205 -0.000001336 -0.000001079 48 1 -0.000000396 0.000003282 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001646 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 0.000000038 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 118 DE= -3.50D-11 DEPred=-8.71D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00249 0.00317 0.00362 0.00473 Eigenvalues --- 0.00545 0.00979 0.01228 0.01406 0.01494 Eigenvalues --- 0.01801 0.01836 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02164 0.02175 Eigenvalues --- 0.02188 0.02191 0.02204 0.02215 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02452 Eigenvalues --- 0.02506 0.02757 0.02955 0.03836 0.03960 Eigenvalues --- 0.04789 0.04903 0.05275 0.05589 0.05608 Eigenvalues --- 0.05678 0.05895 0.06070 0.06474 0.06819 Eigenvalues --- 0.07379 0.07984 0.08878 0.09338 0.12329 Eigenvalues --- 0.13960 0.14609 0.15435 0.15946 0.15999 Eigenvalues --- 0.16004 0.16005 0.16011 0.16028 0.16050 Eigenvalues --- 0.16073 0.16118 0.16326 0.16504 0.17460 Eigenvalues --- 0.18181 0.18599 0.20008 0.21470 0.22156 Eigenvalues --- 0.22543 0.22867 0.23178 0.23712 0.24049 Eigenvalues --- 0.24155 0.24434 0.24777 0.24972 0.25023 Eigenvalues --- 0.25456 0.25844 0.26006 0.26558 0.26879 Eigenvalues --- 0.28262 0.28676 0.29391 0.31144 0.31944 Eigenvalues --- 0.32531 0.33075 0.34364 0.34449 0.34517 Eigenvalues --- 0.34541 0.34576 0.34795 0.35199 0.35360 Eigenvalues --- 0.35401 0.35435 0.35484 0.35514 0.35571 Eigenvalues --- 0.35596 0.35651 0.35901 0.36111 0.36222 Eigenvalues --- 0.39265 0.41220 0.41811 0.42281 0.42489 Eigenvalues --- 0.43010 0.43748 0.44415 0.45956 0.46026 Eigenvalues --- 0.46592 0.47153 0.47364 0.47572 0.47676 Eigenvalues --- 0.47817 0.48725 0.50473 0.51571 0.52183 Eigenvalues --- 0.52790 0.54915 0.55396 0.56610 0.61211 Eigenvalues --- 0.62882 0.65545 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.11549046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21106 0.78894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 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3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.702712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714657 2.562762 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010377 -1.112140 -1.438041 4 8 0 -0.873534 0.290060 -1.258577 5 7 0 -2.130558 2.040723 0.730547 6 7 0 1.550235 -1.017781 0.229944 7 7 0 -1.823203 2.743064 -0.382395 8 7 0 -3.484586 3.761606 0.750831 9 7 0 8.660754 0.930115 -1.670613 10 6 0 -1.561270 -0.209893 -0.138841 11 6 0 -0.886741 -1.562345 0.256229 12 6 0 -1.438031 0.801603 1.025503 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805335 -2.513836 -0.940635 15 6 0 0.478390 -1.383425 0.866275 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519360 -0.242655 -1.770086 18 6 0 2.652132 -0.968641 1.055302 19 6 0 -5.304182 -1.134732 0.170912 20 6 0 -4.851014 -0.456755 -2.113541 21 6 0 -3.121979 2.659733 1.390055 22 6 0 2.404191 -1.316165 2.361078 23 6 0 -5.722440 -0.899769 -1.130613 24 6 0 3.948816 -0.565555 0.491506 25 6 0 -2.665501 3.762674 -0.326749 26 6 0 5.113890 -0.523093 1.273423 27 6 0 4.033621 -0.211626 -0.863690 28 6 0 6.325805 -0.139709 0.723530 29 6 0 5.240590 0.173390 -1.425475 30 6 0 6.396679 0.211794 -0.633152 31 6 0 7.644516 0.607685 -1.204992 32 1 0 -1.527090 -2.012020 1.021021 33 1 0 -0.380022 1.026589 1.182309 34 1 0 -1.859195 0.401377 1.947537 35 1 0 -0.152173 -2.100697 -1.710640 36 1 0 -1.796858 -2.678084 -1.370168 37 1 0 -0.403983 -3.479850 -0.623407 38 1 0 -1.072146 1.245337 -1.315327 39 1 0 -2.815606 0.095422 -2.522216 40 1 0 -5.989093 -1.482409 0.935020 41 1 0 -5.210899 -0.286370 -3.121928 42 1 0 -3.535386 2.283108 2.315324 43 1 0 3.087303 -1.361152 3.197151 44 1 0 -2.679786 4.528952 -1.089793 45 1 0 5.081127 -0.792714 2.323745 46 1 0 3.135065 -0.242873 -1.469298 47 1 0 7.219536 -0.111092 1.337583 48 1 0 5.294165 0.445149 -2.474386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811786 7 N 5.930784 4.755721 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862539 15.805354 9.564627 11.110869 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081968 6.380808 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260420 9.980051 4.400987 5.660023 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008909 10.154261 5.140558 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141177 5.200955 6.618808 25 C 7.072917 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717204 12.437719 6.551450 7.703888 27 C 4.977163 8.087448 11.095526 4.948515 6.753649 28 C 6.077531 9.996666 13.545175 7.479568 8.732949 29 C 6.294672 9.450576 12.318236 6.117515 7.903745 30 C 6.767082 10.331819 13.496288 7.297485 8.827141 31 C 8.191656 11.723316 14.757302 8.524138 10.067371 32 H 2.767174 2.330598 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596912 2.072905 34 H 3.416388 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944287 6.934444 2.537803 5.198535 36 H 4.784364 3.888792 5.444040 3.110444 5.176051 37 H 3.821343 4.585811 7.064992 3.851771 5.940621 38 H 5.208333 4.606878 6.390254 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186133 6.699475 44 H 8.006083 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677571 12.667183 7.033023 7.910438 46 H 4.909700 7.483627 10.182661 4.049357 6.146618 47 H 6.775565 10.845079 14.532605 8.508746 9.613691 48 H 7.118542 9.938479 12.445919 6.288303 8.242812 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613533 10.717259 12.703936 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587869 2.428952 3.609079 10.453277 1.547258 13 C 4.676124 3.424843 4.416669 11.841366 1.535096 14 C 3.026078 5.383557 7.029980 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939638 2.577686 17 C 5.504701 3.703667 4.731843 12.236848 2.548754 18 C 1.377609 5.989353 7.754176 6.865816 4.444596 19 C 6.855669 5.240293 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278856 13.589977 3.844840 21 C 6.058015 2.198941 1.324467 12.296018 3.606673 22 C 2.315168 6.471078 7.940676 7.774630 4.816463 23 C 7.399787 5.388331 5.502385 14.509181 4.332998 24 C 2.454815 6.710207 8.605059 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752166 4.127460 26 C 3.746092 7.844284 9.621099 4.833156 6.830106 27 C 2.830747 6.577555 8.655443 4.833741 5.641650 28 C 4.880646 8.714344 10.557688 3.511186 7.934391 29 C 4.216399 7.588703 9.681958 3.511445 6.933083 30 C 5.073934 8.604456 10.590372 2.591977 7.984430 31 C 6.468496 9.740339 11.731554 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968558 2.734476 4.159905 9.480722 2.160943 34 H 4.072880 3.303540 3.919839 11.137320 2.194398 35 H 2.799422 5.293260 7.178469 9.319608 2.833946 36 H 4.064480 5.510467 6.986893 11.066662 2.768327 37 H 3.257140 6.387247 7.988575 10.134786 3.502390 38 H 3.792946 1.917716 4.052220 9.744482 1.934181 39 H 5.279600 3.545942 4.959968 11.538144 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000318 4.714281 42 H 6.411569 3.228129 2.153177 12.902096 4.016853 43 H 3.359286 7.332858 8.684288 7.746508 5.836392 44 H 7.099368 2.103222 2.150447 11.912045 4.961052 45 H 4.111186 8.215515 9.827884 5.633539 7.108125 46 H 2.449407 5.889109 8.048888 5.652403 4.881267 47 H 5.847215 9.637202 11.398258 3.494347 8.904614 48 H 4.844644 7.766194 9.923073 3.495020 7.271921 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532363 24 C 4.942829 5.583224 7.054538 5.333740 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689092 8.337990 6.625884 4.732209 27 C 5.223852 5.876619 7.086699 5.359253 4.123780 28 C 7.366348 7.826519 9.445900 7.697992 5.979922 29 C 6.586736 7.141843 8.356892 6.633963 5.509477 30 C 7.548959 8.030049 9.459899 7.706661 6.310242 31 C 8.923370 9.354430 10.760410 9.011867 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147926 5.092845 3.427755 5.608322 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465547 7.199425 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835692 8.595085 6.947580 4.863984 46 H 4.570927 5.313019 6.256319 4.578593 3.716676 47 H 8.305853 8.711135 10.422624 8.681130 6.876337 48 H 7.049106 7.595969 8.616032 6.950675 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827702 4.543819 4.997724 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809783 1.470284 9.276029 9.177969 25 C 4.912271 4.342229 7.250698 5.585238 5.076679 26 C 9.127137 9.158308 2.511244 10.494087 10.524982 27 C 8.141433 7.607236 2.482764 9.440185 8.975464 28 C 10.326677 10.156574 3.780619 11.685549 11.535631 29 C 9.462902 8.776593 3.762792 10.744852 10.134643 30 C 10.483253 9.991345 4.273867 11.805499 11.364379 31 C 11.829931 11.210465 5.702423 13.137652 12.573653 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631945 5.471890 5.749149 34 H 2.893266 4.122093 4.798448 4.169408 5.116614 35 H 4.551059 3.846272 4.098305 5.569248 4.994396 36 H 3.348158 3.009695 5.347767 4.130156 3.848997 37 H 4.528224 4.636796 4.296984 5.490216 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715128 4.803156 7.102598 4.405539 5.371459 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798578 4.892434 7.953258 6.368214 5.533495 45 H 9.240336 9.540984 2.745890 10.611611 10.883464 46 H 7.391797 6.661220 2.670874 8.643297 8.014877 47 H 11.250939 11.180286 4.655777 12.619527 12.558978 48 H 9.811072 8.868333 4.630101 11.037145 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823428 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632889 7.946842 0.000000 26 C 8.830262 3.025628 11.106184 1.403779 9.024815 27 C 8.032850 3.778118 9.783941 1.403216 7.807791 28 C 9.876323 4.409611 12.213752 2.425955 9.857751 29 C 9.167425 4.960032 11.019376 2.426836 8.751939 30 C 10.034472 5.219198 12.180151 2.803776 9.737851 31 C 11.263329 6.624126 13.451894 4.232350 10.817657 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663793 3.871283 34 H 2.646806 4.614913 5.108097 6.065309 4.137732 35 H 6.410597 4.871280 5.727699 4.901450 6.527717 36 H 6.153623 5.781508 4.316247 6.398545 6.582297 37 H 7.009708 4.634061 5.932964 5.355652 7.593195 38 H 3.677149 5.671169 5.124532 5.635072 3.138957 39 H 4.687795 7.285974 3.372928 7.434838 4.276838 40 H 5.058137 8.515192 2.162733 9.989964 6.336341 41 H 5.779368 9.439991 2.145523 9.850646 5.539569 42 H 1.081145 6.945173 5.175750 8.213067 3.150613 43 H 7.615005 1.080595 9.826189 2.948847 8.471494 44 H 3.136743 8.480609 6.223376 8.508400 1.081491 45 H 8.948861 2.727889 11.342887 2.165832 9.369467 46 H 7.466701 4.044491 8.888285 2.147339 7.141175 47 H 10.706408 5.068263 13.198816 3.408811 10.746629 48 H 9.522067 5.902193 11.179450 3.409985 8.886765 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709018 5.019914 6.821938 6.254580 7.062823 34 H 7.066328 6.557748 8.293684 7.863596 8.651899 35 H 6.254989 4.669773 7.192694 5.859580 7.028233 36 H 7.706556 6.350939 8.763822 7.593394 8.719441 37 H 6.541200 5.516462 7.632878 6.771313 7.738045 38 H 6.935129 5.328749 7.797754 6.404049 7.570794 39 H 8.812851 7.053857 9.703378 8.130880 9.404696 40 H 11.149487 10.261825 12.389685 11.593938 12.599081 41 H 11.223922 9.516637 12.161603 10.598253 11.881837 42 H 9.152611 8.580192 10.278469 9.770478 10.565499 43 H 2.917212 4.325201 4.254248 5.325424 5.300693 44 H 9.583806 8.221559 10.304621 9.045218 10.061242 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382594 3.251911 0.000000 34 H 10.015064 2.606379 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716691 4.527046 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555171 4.319273 4.530193 4.581160 3.546191 40 H 13.957917 4.494147 6.149627 4.650796 6.438279 41 H 13.028264 5.806233 6.602098 6.116077 5.556459 42 H 11.840180 4.914936 3.580347 2.546722 6.846332 43 H 6.635011 5.143131 4.667251 5.397767 5.926849 44 H 11.044492 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868294 7.052336 6.736060 46 H 4.596569 5.573802 4.582400 6.085430 3.783608 47 H 2.676179 8.956406 7.685812 9.113618 8.221452 48 H 2.676178 8.048917 6.775388 8.409868 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931366 6.132856 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667627 8.347281 9.354834 44 H 7.266329 8.338927 3.662991 4.661166 7.154568 45 H 8.031581 6.781802 7.433657 9.307551 11.178283 46 H 5.501268 4.870155 4.465322 6.052567 9.516694 47 H 9.757906 8.562246 8.810778 10.753826 13.285724 48 H 7.826652 7.162445 6.520248 8.117449 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610404 0.000000 44 H 5.807187 4.167815 9.291423 0.000000 45 H 11.654936 9.149045 2.249732 10.010201 0.000000 46 H 8.508125 8.074581 4.798810 7.531722 4.298448 47 H 13.207334 11.061488 4.700638 11.199051 2.451514 48 H 10.550393 10.211776 6.348173 9.065233 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114210369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000428 -0.000003163 -0.000002104 2 9 0.000000309 -0.000002327 -0.000000734 3 9 -0.000000145 0.000001415 -0.000000204 4 8 -0.000000198 0.000001455 0.000000586 5 7 0.000000028 -0.000001022 0.000002954 6 7 0.000000100 -0.000000221 -0.000001334 7 7 -0.000000181 0.000000414 0.000003722 8 7 -0.000000036 -0.000001119 0.000005296 9 7 -0.000000291 0.000002431 -0.000000029 10 6 0.000000010 0.000000062 0.000000101 11 6 0.000000101 -0.000000361 -0.000001689 12 6 0.000000124 -0.000001385 0.000001330 13 6 -0.000000032 0.000000436 -0.000000041 14 6 -0.000000011 0.000001096 -0.000002867 15 6 0.000000240 -0.000001072 -0.000001648 16 6 0.000000082 -0.000000791 -0.000000378 17 6 -0.000000272 0.000001984 0.000000316 18 6 0.000000180 -0.000001216 -0.000001524 19 6 0.000000069 -0.000000489 -0.000000488 20 6 -0.000000297 0.000002341 0.000000288 21 6 0.000000016 -0.000001861 0.000003853 22 6 0.000000422 -0.000002791 -0.000001873 23 6 -0.000000129 0.000001109 -0.000000180 24 6 0.000000106 -0.000000444 -0.000001158 25 6 -0.000000227 0.000000219 0.000005110 26 6 0.000000173 -0.000001348 -0.000001292 27 6 -0.000000116 0.000001220 -0.000000751 28 6 0.000000101 -0.000000616 -0.000000954 29 6 -0.000000249 0.000001952 -0.000000451 30 6 -0.000000104 0.000001066 -0.000000603 31 6 -0.000000198 0.000001826 -0.000000268 32 1 0.000000236 -0.000001354 -0.000002125 33 1 0.000000129 -0.000001492 0.000001433 34 1 0.000000265 -0.000002509 0.000000890 35 1 -0.000000160 0.000002072 -0.000002437 36 1 -0.000000081 0.000001576 -0.000002909 37 1 0.000000068 0.000000727 -0.000004101 38 1 -0.000000262 0.000001545 0.000001816 39 1 -0.000000377 0.000002943 0.000000651 40 1 0.000000206 -0.000001458 -0.000000816 41 1 -0.000000449 0.000003569 0.000000541 42 1 0.000000236 -0.000003036 0.000003448 43 1 0.000000542 -0.000003808 -0.000002003 44 1 -0.000000377 0.000001188 0.000006084 45 1 0.000000387 -0.000002629 -0.000001608 46 1 -0.000000194 0.000001922 -0.000000638 47 1 0.000000212 -0.000001319 -0.000001083 48 1 -0.000000386 0.000003263 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 119 DE= 5.91D-12 DEPred=-2.70D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00221 0.00313 0.00333 0.00481 Eigenvalues --- 0.00554 0.00980 0.01227 0.01410 0.01495 Eigenvalues --- 0.01801 0.01850 0.01939 0.02064 0.02068 Eigenvalues --- 0.02129 0.02132 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02453 Eigenvalues --- 0.02506 0.02737 0.02954 0.03828 0.03933 Eigenvalues --- 0.04787 0.04921 0.05280 0.05587 0.05610 Eigenvalues --- 0.05679 0.05918 0.06059 0.06467 0.06819 Eigenvalues --- 0.07378 0.08037 0.08862 0.09340 0.12356 Eigenvalues --- 0.14031 0.14630 0.15178 0.15946 0.15999 Eigenvalues --- 0.16004 0.16005 0.16010 0.16029 0.16050 Eigenvalues --- 0.16063 0.16118 0.16321 0.16507 0.17459 Eigenvalues --- 0.18189 0.18610 0.20069 0.21431 0.22065 Eigenvalues --- 0.22506 0.22836 0.23227 0.23778 0.24046 Eigenvalues --- 0.24156 0.24428 0.24780 0.24971 0.25022 Eigenvalues --- 0.25443 0.25852 0.26011 0.26462 0.26884 Eigenvalues --- 0.28251 0.28661 0.29404 0.31242 0.31748 Eigenvalues --- 0.32542 0.33167 0.34274 0.34445 0.34507 Eigenvalues --- 0.34541 0.34569 0.34796 0.35174 0.35365 Eigenvalues --- 0.35400 0.35430 0.35483 0.35519 0.35553 Eigenvalues --- 0.35603 0.35641 0.35911 0.36085 0.36319 Eigenvalues --- 0.39137 0.41241 0.41850 0.42226 0.42515 Eigenvalues --- 0.42945 0.43699 0.44433 0.45774 0.45975 Eigenvalues --- 0.46604 0.47227 0.47354 0.47539 0.47664 Eigenvalues --- 0.47756 0.48721 0.50391 0.51507 0.52097 Eigenvalues --- 0.52742 0.54776 0.55470 0.56617 0.61373 Eigenvalues --- 0.62772 0.65848 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.07240448D-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: 0.63894 0.36106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.990582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714668 2.562755 2 9 0 -3.569175 -1.142510 1.732025 3 9 0 -7.010380 -1.112131 -1.438034 4 8 0 -0.873536 0.290059 -1.258580 5 7 0 -2.130553 2.040721 0.730549 6 7 0 1.550234 -1.017783 0.229940 7 7 0 -1.823202 2.743063 -0.382394 8 7 0 -3.484578 3.761606 0.750840 9 7 0 8.660754 0.930121 -1.670606 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562349 0.256223 12 6 0 -1.438027 0.801599 1.025502 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805337 -2.513837 -0.940643 15 6 0 0.478389 -1.383431 0.866269 16 6 0 -3.968977 -0.907369 0.461945 17 6 0 -3.519363 -0.242652 -1.770085 18 6 0 2.652131 -0.968645 1.055299 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851018 -0.456750 -2.113538 21 6 0 -3.121971 2.659732 1.390061 22 6 0 2.404190 -1.316174 2.361073 23 6 0 -5.722442 -0.899763 -1.130609 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665498 3.762673 -0.326743 26 6 0 5.113883 -0.523067 1.273430 27 6 0 4.033627 -0.211650 -0.863697 28 6 0 6.325798 -0.139681 0.723539 29 6 0 5.240596 0.173367 -1.425480 30 6 0 6.396679 0.211797 -0.633149 31 6 0 7.644516 0.607690 -1.204987 32 1 0 -1.527091 -2.012025 1.021014 33 1 0 -0.380017 1.026584 1.182306 34 1 0 -1.859189 0.401373 1.947537 35 1 0 -0.152174 -2.100696 -1.710647 36 1 0 -1.796860 -2.678083 -1.370177 37 1 0 -0.403986 -3.479851 -0.623418 38 1 0 -1.072147 1.245336 -1.315329 39 1 0 -2.815609 0.095423 -2.522217 40 1 0 -5.989094 -1.482403 0.935024 41 1 0 -5.210904 -0.286364 -3.121925 42 1 0 -3.535375 2.283106 2.315332 43 1 0 3.087302 -1.361165 3.197147 44 1 0 -2.679785 4.528952 -1.089786 45 1 0 5.081113 -0.792666 2.323758 46 1 0 3.135076 -0.242917 -1.469311 47 1 0 7.219524 -0.111044 1.337598 48 1 0 5.294176 0.445107 -2.474395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076023 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811783 7 N 5.930786 4.755719 6.548566 2.772507 1.351440 8 N 7.156589 5.002023 6.401232 4.786121 2.189804 9 N 9.352697 12.862537 15.805358 9.564629 11.110863 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672692 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260418 9.980051 4.400988 5.660018 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959377 3.843693 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140560 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200956 6.618802 25 C 7.072919 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717196 12.437717 6.551445 7.703868 27 C 4.977163 8.087451 11.095532 4.948524 6.753659 28 C 6.077530 9.996659 13.545173 7.479564 8.732931 29 C 6.294673 9.450579 12.318242 6.117522 7.903753 30 C 6.767082 10.331817 13.496291 7.297486 8.827135 31 C 8.191656 11.723314 14.757306 8.524140 10.067365 32 H 2.767174 2.330600 6.076445 3.305038 4.107711 33 H 3.271143 3.895881 7.443252 2.596912 2.072905 34 H 3.416386 2.313887 6.347248 3.356052 2.059650 35 H 4.384925 4.944290 6.934449 2.537802 5.198534 36 H 4.784363 3.888797 5.444043 3.110442 5.176052 37 H 3.821343 4.585815 7.064995 3.851770 5.940621 38 H 5.208335 4.606877 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866899 3.475088 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186135 6.699473 44 H 8.006085 6.396806 7.120194 4.610775 3.131544 45 H 4.433168 8.677559 12.667177 7.033014 7.910406 46 H 4.909700 7.483635 10.182671 4.049374 6.146644 47 H 6.775565 10.845069 14.532601 8.508739 9.613664 48 H 7.118542 9.938485 12.445929 6.288315 8.242830 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613534 10.717256 12.703929 0.000000 10 C 3.235760 2.974539 4.501497 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587865 2.428952 3.609079 10.453271 1.547258 13 C 4.676124 3.424841 4.416671 11.841367 1.535096 14 C 3.026079 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525188 4.317744 4.702917 12.939638 2.577686 17 C 5.504702 3.703666 4.731845 12.236851 2.548754 18 C 1.377609 5.989351 7.754170 6.865816 4.444595 19 C 6.855669 5.240290 5.255602 14.236371 3.867901 20 C 6.839787 4.733216 5.278859 13.589981 3.844840 21 C 6.058011 2.198941 1.324467 12.296009 3.606674 22 C 2.315168 6.471078 7.940673 7.774630 4.816462 23 C 7.399787 5.388328 5.502386 14.509184 4.332998 24 C 2.454815 6.710204 8.605052 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752161 4.127460 26 C 3.746092 7.844265 9.621074 4.833156 6.830100 27 C 2.830747 6.577570 8.655455 4.833741 5.641656 28 C 4.880646 8.714327 10.557664 3.511186 7.934386 29 C 4.216399 7.588716 9.681968 3.511445 6.933088 30 C 5.073935 8.604454 10.590364 2.591977 7.984430 31 C 6.468496 9.740336 11.731546 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480715 2.160943 34 H 4.072875 3.303541 3.919839 11.137313 2.194399 35 H 2.799424 5.293259 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986895 11.066665 2.768327 37 H 3.257142 6.387247 7.988575 10.134790 3.502390 38 H 3.792947 1.917717 4.052221 9.744483 1.934181 39 H 5.279601 3.545943 4.959972 11.538149 2.710545 40 H 7.586467 6.078224 5.814306 15.074071 4.730549 41 H 7.581752 5.306504 5.862130 14.000323 4.714281 42 H 6.411563 3.228129 2.153178 12.902086 4.016854 43 H 3.359286 7.332860 8.684284 7.746507 5.836392 44 H 7.099367 2.103222 2.150446 11.912042 4.961052 45 H 4.111187 8.215485 9.827845 5.633539 7.108114 46 H 2.449407 5.889140 8.048918 5.652403 4.881280 47 H 5.847215 9.637177 11.398224 3.494347 8.904605 48 H 4.844644 7.766218 9.923096 3.495020 7.271930 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534014 3.634285 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583219 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689075 8.337984 6.625892 4.732209 27 C 5.223852 5.876626 7.086704 5.359249 4.123780 28 C 7.366349 7.826504 9.445896 7.697999 5.979922 29 C 6.586737 7.141848 8.356897 6.633961 5.509478 30 C 7.548960 8.030044 9.459900 7.706664 6.310242 31 C 8.923371 9.354424 10.760411 9.011870 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468606 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982585 45 H 6.362579 6.835667 8.595076 6.947592 4.863984 46 H 4.570928 5.313037 6.256331 4.578582 3.716677 47 H 8.305854 8.711114 10.422617 8.681140 6.876337 48 H 7.049106 7.595980 8.616041 6.950669 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827696 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342229 7.250695 5.585236 5.076679 26 C 9.127132 9.158305 2.511244 10.494082 10.524980 27 C 8.141438 7.607243 2.482764 9.440189 8.975471 28 C 10.326672 10.156572 3.780619 11.685545 11.535630 29 C 9.462906 8.776600 3.762793 10.744857 10.134651 30 C 10.483252 9.991348 4.273867 11.805499 11.364383 31 C 11.829931 11.210468 5.702423 13.137652 12.573657 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893266 4.122094 4.798441 4.169409 5.116615 35 H 4.551062 3.846273 4.098307 5.569252 4.994398 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528227 4.636796 4.296987 5.490219 5.579936 38 H 4.022992 2.899961 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803160 7.102590 4.405541 5.371464 43 H 7.581446 8.341011 2.220576 8.923360 9.593657 44 H 5.798575 4.892434 7.953256 6.368210 5.533494 45 H 9.240326 9.540978 2.745890 10.611603 10.883458 46 H 7.391806 6.661232 2.670874 8.643307 8.014889 47 H 11.250931 11.180282 4.655777 12.619521 12.558974 48 H 9.811079 8.868344 4.630101 11.037153 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823420 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946838 0.000000 26 C 8.830238 3.025627 11.106181 1.403779 9.024793 27 C 8.032860 3.778118 9.783947 1.403216 7.807806 28 C 9.876300 4.409610 12.213750 2.425955 9.857731 29 C 9.167432 4.960032 11.019382 2.426837 8.751952 30 C 10.034463 5.219198 12.180153 2.803776 9.737846 31 C 11.263320 6.624126 13.451896 4.232350 10.817653 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663786 3.871284 34 H 2.646806 4.614908 5.108098 6.065302 4.137732 35 H 6.410598 4.871280 5.727703 4.901453 6.527717 36 H 6.153625 5.781508 4.316250 6.398547 6.582296 37 H 7.009709 4.634063 5.932966 5.355655 7.593195 38 H 3.677150 5.671171 5.124531 5.635072 3.138958 39 H 4.687799 7.285974 3.372928 7.434840 4.276840 40 H 5.058136 8.515190 2.162733 9.989963 6.336338 41 H 5.779372 9.439990 2.145523 9.850648 5.539570 42 H 1.081145 6.945166 5.175754 8.213058 3.150613 43 H 7.615000 1.080595 9.826187 2.948847 8.471494 44 H 3.136743 8.480609 6.223374 8.508398 1.081491 45 H 8.948823 2.727888 11.342881 2.165832 9.369432 46 H 7.466727 4.044492 8.888295 2.147339 7.141209 47 H 10.706375 5.068263 13.198811 3.408811 10.746598 48 H 9.522086 5.902193 11.179459 3.409985 8.886791 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708998 5.019920 6.821920 6.254584 7.062815 34 H 7.066310 6.557752 8.293668 7.863598 8.651892 35 H 6.254997 4.669769 7.192702 5.859578 7.028236 36 H 7.706563 6.350935 8.763829 7.593392 8.719443 37 H 6.541214 5.516455 7.632890 6.771308 7.738049 38 H 6.935120 5.328762 7.797746 6.404060 7.570795 39 H 8.812849 7.053865 9.703377 8.130889 9.404700 40 H 11.149481 10.261829 12.389681 11.593942 12.599081 41 H 11.223921 9.516644 12.161603 10.598261 11.881841 42 H 9.152585 8.580199 10.278445 9.770483 10.565488 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583786 8.221577 10.304601 9.045234 10.061239 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382587 3.251913 0.000000 34 H 10.015057 2.606381 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740651 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319271 4.530194 4.581161 3.546191 40 H 13.957917 4.494147 6.149627 4.650797 6.438284 41 H 13.028269 5.806232 6.602098 6.116078 5.556461 42 H 11.840169 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667250 5.397762 5.926850 44 H 11.044490 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868265 7.052310 6.736071 46 H 4.596569 5.573801 4.582420 6.085444 3.783596 47 H 2.676179 8.956407 7.685788 9.113596 8.221462 48 H 2.676178 8.048917 6.775400 8.409877 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412164 0.000000 40 H 4.931372 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420187 7.187039 4.508453 5.357788 4.701601 43 H 6.815405 5.592373 6.667630 8.347282 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031592 6.781823 7.433641 9.307545 11.178274 46 H 5.501259 4.870137 4.465348 6.052581 9.516702 47 H 9.757915 8.562263 8.810766 10.753823 13.285717 48 H 7.826646 7.162434 6.520266 8.117461 11.943685 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610397 0.000000 44 H 5.807187 4.167815 9.291424 0.000000 45 H 11.654931 9.149006 2.249730 10.010167 0.000000 46 H 8.508137 8.074603 4.798811 7.531758 4.298448 47 H 13.207332 11.061454 4.700637 11.199021 2.451514 48 H 10.550405 10.211791 6.348173 9.065262 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114763846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2428 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2490 1002. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003160 -0.000002044 2 9 0.000000325 -0.000002323 -0.000000757 3 9 -0.000000113 0.000001421 -0.000000198 4 8 -0.000000184 0.000001470 0.000000596 5 7 0.000000039 -0.000001169 0.000002969 6 7 0.000000156 -0.000000231 -0.000001350 7 7 -0.000000099 0.000000413 0.000003627 8 7 0.000000042 -0.000001200 0.000005169 9 7 -0.000000251 0.000002451 -0.000000044 10 6 0.000000041 0.000000114 0.000000042 11 6 0.000000109 -0.000000423 -0.000001675 12 6 0.000000127 -0.000001373 0.000001291 13 6 -0.000000026 0.000000420 0.000000055 14 6 -0.000000026 0.000001084 -0.000002873 15 6 0.000000212 -0.000001020 -0.000001676 16 6 0.000000048 -0.000000804 -0.000000365 17 6 -0.000000325 0.000001994 0.000000238 18 6 0.000000128 -0.000001207 -0.000001498 19 6 0.000000081 -0.000000475 -0.000000518 20 6 -0.000000298 0.000002334 0.000000307 21 6 -0.000000052 -0.000001654 0.000003842 22 6 0.000000441 -0.000002792 -0.000001878 23 6 -0.000000153 0.000001091 -0.000000164 24 6 0.000000090 -0.000000448 -0.000001152 25 6 -0.000000373 0.000000271 0.000005314 26 6 0.000000229 -0.000001348 -0.000001291 27 6 -0.000000132 0.000001225 -0.000000730 28 6 0.000000124 -0.000000610 -0.000001042 29 6 -0.000000172 0.000001992 -0.000000417 30 6 -0.000000050 0.000001070 -0.000000594 31 6 -0.000000350 0.000001769 -0.000000205 32 1 0.000000225 -0.000001354 -0.000002112 33 1 0.000000152 -0.000001495 0.000001433 34 1 0.000000248 -0.000002517 0.000000896 35 1 -0.000000154 0.000002080 -0.000002438 36 1 -0.000000086 0.000001578 -0.000002911 37 1 0.000000067 0.000000723 -0.000004095 38 1 -0.000000263 0.000001562 0.000001822 39 1 -0.000000359 0.000002948 0.000000662 40 1 0.000000212 -0.000001455 -0.000000822 41 1 -0.000000448 0.000003566 0.000000543 42 1 0.000000238 -0.000003063 0.000003455 43 1 0.000000535 -0.000003811 -0.000002029 44 1 -0.000000356 0.000001149 0.000006095 45 1 0.000000368 -0.000002664 -0.000001619 46 1 -0.000000210 0.000001941 -0.000000646 47 1 0.000000195 -0.000001345 -0.000001101 48 1 -0.000000396 0.000003275 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001646 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 0.000000028 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 120 DE= -1.09D-11 DEPred=-4.99D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00241 0.00315 0.00347 0.00481 Eigenvalues --- 0.00549 0.00980 0.01233 0.01407 0.01495 Eigenvalues --- 0.01801 0.01834 0.01938 0.02064 0.02069 Eigenvalues --- 0.02129 0.02130 0.02148 0.02164 0.02175 Eigenvalues --- 0.02189 0.02191 0.02204 0.02215 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02454 Eigenvalues --- 0.02506 0.02744 0.02953 0.03835 0.03982 Eigenvalues --- 0.04788 0.04908 0.05283 0.05592 0.05613 Eigenvalues --- 0.05679 0.05894 0.06072 0.06479 0.06830 Eigenvalues --- 0.07392 0.07988 0.08877 0.09343 0.12336 Eigenvalues --- 0.13955 0.14589 0.15472 0.15946 0.15999 Eigenvalues --- 0.16004 0.16006 0.16012 0.16029 0.16050 Eigenvalues --- 0.16067 0.16118 0.16325 0.16506 0.17461 Eigenvalues --- 0.18192 0.18600 0.20037 0.21470 0.22159 Eigenvalues --- 0.22535 0.22870 0.23170 0.23703 0.24045 Eigenvalues --- 0.24158 0.24437 0.24779 0.24973 0.25024 Eigenvalues --- 0.25453 0.25845 0.26010 0.26527 0.26874 Eigenvalues --- 0.28258 0.28684 0.29397 0.31251 0.31929 Eigenvalues --- 0.32602 0.33070 0.34387 0.34450 0.34519 Eigenvalues --- 0.34540 0.34570 0.34799 0.35205 0.35363 Eigenvalues --- 0.35400 0.35439 0.35484 0.35514 0.35573 Eigenvalues --- 0.35598 0.35658 0.35901 0.36118 0.36231 Eigenvalues --- 0.39248 0.41199 0.41830 0.42325 0.42504 Eigenvalues --- 0.43017 0.43751 0.44432 0.45946 0.45969 Eigenvalues --- 0.46587 0.47133 0.47385 0.47560 0.47675 Eigenvalues --- 0.47781 0.48729 0.50581 0.51427 0.52118 Eigenvalues --- 0.52749 0.54821 0.55428 0.56598 0.61227 Eigenvalues --- 0.62869 0.65570 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.09896259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45715 0.54285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 0.00000 -0.00000 0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 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0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.787174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714663 2.562758 2 9 0 -3.569175 -1.142510 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290059 -1.258579 5 7 0 -2.130555 2.040722 0.730548 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823201 2.743064 -0.382395 8 7 0 -3.484582 3.761606 0.750835 9 7 0 8.660754 0.930119 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886742 -1.562347 0.256226 12 6 0 -1.438028 0.801601 1.025502 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513837 -0.940639 15 6 0 0.478390 -1.383428 0.866272 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519362 -0.242654 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851016 -0.456753 -2.113539 21 6 0 -3.121975 2.659733 1.390057 22 6 0 2.404190 -1.316169 2.361075 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665498 3.762674 -0.326747 26 6 0 5.113887 -0.523081 1.273427 27 6 0 4.033624 -0.211637 -0.863693 28 6 0 6.325801 -0.139696 0.723534 29 6 0 5.240593 0.173380 -1.425477 30 6 0 6.396679 0.211796 -0.633150 31 6 0 7.644515 0.607688 -1.204989 32 1 0 -1.527091 -2.012023 1.021018 33 1 0 -0.380019 1.026586 1.182307 34 1 0 -1.859192 0.401375 1.947537 35 1 0 -0.152173 -2.100697 -1.710643 36 1 0 -1.796859 -2.678084 -1.370173 37 1 0 -0.403985 -3.479851 -0.623413 38 1 0 -1.072146 1.245336 -1.315328 39 1 0 -2.815608 0.095422 -2.522216 40 1 0 -5.989094 -1.482406 0.935023 41 1 0 -5.210902 -0.286367 -3.121926 42 1 0 -3.535381 2.283107 2.315326 43 1 0 3.087302 -1.361158 3.197149 44 1 0 -2.679784 4.528952 -1.089790 45 1 0 5.081120 -0.792692 2.323751 46 1 0 3.135070 -0.242893 -1.469304 47 1 0 7.219530 -0.111069 1.337590 48 1 0 5.294170 0.445130 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076023 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130623 4.811784 7 N 5.930785 4.755721 6.548569 2.772507 1.351440 8 N 7.156589 5.002024 6.401231 4.786120 2.189804 9 N 9.352697 12.862537 15.805356 9.564628 11.110865 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081970 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140559 5.872925 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618804 25 C 7.072918 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551448 7.703878 27 C 4.977163 8.087449 11.095529 4.948519 6.753652 28 C 6.077531 9.996662 13.545174 7.479566 8.732940 29 C 6.294672 9.450577 12.318239 6.117518 7.903748 30 C 6.767082 10.331817 13.496290 7.297486 8.827137 31 C 8.191656 11.723314 14.757304 8.524139 10.067367 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596912 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944289 6.934447 2.537803 5.198535 36 H 4.784364 3.888795 5.444042 3.110443 5.176051 37 H 3.821343 4.585813 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866900 3.475088 6.139301 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186134 6.699473 44 H 8.006084 6.396808 7.120196 4.610774 3.131544 45 H 4.433168 8.677564 12.667179 7.033019 7.910423 46 H 4.909700 7.483630 10.182666 4.049365 6.146629 47 H 6.775565 10.845073 14.532603 8.508743 9.613678 48 H 7.118542 9.938482 12.445924 6.288309 8.242820 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613533 10.717256 12.703931 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453274 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702917 12.939638 2.577686 17 C 5.504702 3.703668 4.731843 12.236850 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855669 5.240292 5.255602 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589979 3.844840 21 C 6.058013 2.198941 1.324467 12.296013 3.606673 22 C 2.315168 6.471077 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710204 8.605055 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752162 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830103 27 C 2.830747 6.577560 8.655447 4.833741 5.641653 28 C 4.880646 8.714334 10.557676 3.511186 7.934388 29 C 4.216399 7.588708 9.681961 3.511445 6.933085 30 C 5.073935 8.604454 10.590367 2.591977 7.984430 31 C 6.468496 9.740336 11.731549 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480718 2.160943 34 H 4.072877 3.303541 3.919839 11.137315 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064481 5.510466 6.986894 11.066663 2.768327 37 H 3.257142 6.387247 7.988575 10.134788 3.502390 38 H 3.792946 1.917717 4.052220 9.744482 1.934181 39 H 5.279601 3.545943 4.959969 11.538147 2.710545 40 H 7.586467 6.078227 5.814307 15.074071 4.730549 41 H 7.581752 5.306505 5.862127 14.000321 4.714281 42 H 6.411566 3.228129 2.153177 12.902091 4.016853 43 H 3.359286 7.332858 8.684286 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912042 4.961052 45 H 4.111186 8.215500 9.827865 5.633539 7.108120 46 H 2.449407 5.889122 8.048901 5.652403 4.881273 47 H 5.847215 9.637189 11.398241 3.494347 8.904610 48 H 4.844644 7.766203 9.923082 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583221 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689083 8.337987 6.625888 4.732209 27 C 5.223852 5.876622 7.086701 5.359251 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141844 8.356895 6.633962 5.509478 30 C 7.548959 8.030046 9.459900 7.706662 6.310242 31 C 8.923371 9.354426 10.760410 9.011869 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835680 8.595080 6.947586 4.863984 46 H 4.570928 5.313026 6.256324 4.578588 3.716676 47 H 8.305853 8.711124 10.422620 8.681135 6.876337 48 H 7.049106 7.595973 8.616036 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309091 6.827699 4.543818 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912270 4.342229 7.250696 5.585238 5.076680 26 C 9.127134 9.158307 2.511244 10.494084 10.524981 27 C 8.141435 7.607240 2.482764 9.440187 8.975468 28 C 10.326674 10.156573 3.780619 11.685547 11.535630 29 C 9.462904 8.776596 3.762792 10.744854 10.134647 30 C 10.483252 9.991347 4.273867 11.805499 11.364381 31 C 11.829931 11.210467 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798444 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102594 4.405539 5.371460 43 H 7.581447 8.341012 2.220576 8.923361 9.593657 44 H 5.798577 4.892434 7.953256 6.368213 5.533495 45 H 9.240331 9.540981 2.745890 10.611607 10.883462 46 H 7.391801 6.661226 2.670874 8.643302 8.014883 47 H 11.250935 11.180285 4.655777 12.619524 12.558976 48 H 9.811075 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854795 0.000000 24 C 7.823423 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946839 0.000000 26 C 8.830250 3.025628 11.106182 1.403779 9.024803 27 C 8.032854 3.778118 9.783944 1.403216 7.807797 28 C 9.876312 4.409611 12.213751 2.425955 9.857741 29 C 9.167427 4.960032 11.019379 2.426836 8.751944 30 C 10.034467 5.219198 12.180152 2.803776 9.737847 31 C 11.263324 6.624126 13.451895 4.232350 10.817654 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663789 3.871284 34 H 2.646806 4.614910 5.108097 6.065305 4.137732 35 H 6.410597 4.871280 5.727701 4.901451 6.527717 36 H 6.153624 5.781508 4.316249 6.398546 6.582296 37 H 7.009709 4.634062 5.932965 5.355654 7.593195 38 H 3.677149 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336340 41 H 5.779369 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945170 5.175751 8.213062 3.150613 43 H 7.615002 1.080595 9.826188 2.948847 8.471494 44 H 3.136743 8.480608 6.223376 8.508398 1.081491 45 H 8.948843 2.727889 11.342884 2.165832 9.369450 46 H 7.466712 4.044491 8.888290 2.147339 7.141190 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522075 5.902193 11.179455 3.409985 8.886776 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019916 6.821929 6.254581 7.062818 34 H 7.066319 6.557749 8.293676 7.863596 8.651895 35 H 6.254992 4.669771 7.192698 5.859579 7.028234 36 H 7.706559 6.350937 8.763825 7.593394 8.719442 37 H 6.541207 5.516459 7.632884 6.771311 7.738048 38 H 6.935124 5.328755 7.797750 6.404053 7.570794 39 H 8.812851 7.053861 9.703378 8.130885 9.404698 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223922 9.516641 12.161604 10.598257 11.881839 42 H 9.152599 8.580194 10.278457 9.770480 10.565493 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583795 8.221566 10.304610 9.045223 10.061239 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382590 3.251912 0.000000 34 H 10.015060 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749374 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149627 4.650796 6.438282 41 H 13.028267 5.806232 6.602098 6.116077 5.556461 42 H 11.840174 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397764 5.926849 44 H 11.044489 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844877 5.868280 7.052323 6.736065 46 H 4.596569 5.573802 4.582408 6.085436 3.783602 47 H 2.676179 8.956407 7.685800 9.113607 8.221457 48 H 2.676178 8.048917 6.775392 8.409871 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931370 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187037 4.508452 5.357785 4.701599 43 H 6.815405 5.592373 6.667628 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154567 45 H 8.031586 6.781812 7.433649 9.307549 11.178278 46 H 5.501264 4.870147 4.465333 6.052574 9.516698 47 H 9.757910 8.562255 8.810772 10.753825 13.285720 48 H 7.826650 7.162441 6.520255 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654934 9.149027 2.249731 10.010184 0.000000 46 H 8.508131 8.074590 4.798810 7.531737 4.298448 47 H 13.207334 11.061472 4.700637 11.199036 2.451514 48 H 10.550399 10.211783 6.348173 9.065245 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114767580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3363 2947. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000454 -0.000003145 -0.000002100 2 9 0.000000303 -0.000002319 -0.000000779 3 9 -0.000000171 0.000001413 -0.000000214 4 8 -0.000000202 0.000001478 0.000000601 5 7 0.000000048 -0.000001058 0.000002930 6 7 0.000000085 -0.000000235 -0.000001342 7 7 -0.000000210 0.000000355 0.000003764 8 7 -0.000000041 -0.000001089 0.000005201 9 7 -0.000000307 0.000002438 -0.000000017 10 6 -0.000000007 0.000000065 0.000000093 11 6 0.000000104 -0.000000381 -0.000001665 12 6 0.000000107 -0.000001347 0.000001316 13 6 -0.000000054 0.000000415 0.000000005 14 6 -0.000000023 0.000001091 -0.000002851 15 6 0.000000192 -0.000001062 -0.000001678 16 6 0.000000120 -0.000000786 -0.000000388 17 6 -0.000000256 0.000001985 0.000000335 18 6 0.000000191 -0.000001190 -0.000001480 19 6 0.000000077 -0.000000481 -0.000000498 20 6 -0.000000296 0.000002345 0.000000275 21 6 0.000000078 -0.000001865 0.000003850 22 6 0.000000431 -0.000002816 -0.000001868 23 6 -0.000000117 0.000001100 -0.000000143 24 6 0.000000095 -0.000000448 -0.000001157 25 6 -0.000000259 0.000000260 0.000005179 26 6 0.000000199 -0.000001352 -0.000001291 27 6 -0.000000125 0.000001221 -0.000000723 28 6 0.000000108 -0.000000627 -0.000000954 29 6 -0.000000261 0.000001971 -0.000000472 30 6 -0.000000126 0.000001047 -0.000000555 31 6 -0.000000131 0.000001837 -0.000000307 32 1 0.000000247 -0.000001351 -0.000002134 33 1 0.000000124 -0.000001494 0.000001435 34 1 0.000000267 -0.000002506 0.000000886 35 1 -0.000000153 0.000002073 -0.000002451 36 1 -0.000000080 0.000001576 -0.000002912 37 1 0.000000070 0.000000723 -0.000004105 38 1 -0.000000255 0.000001547 0.000001799 39 1 -0.000000376 0.000002942 0.000000651 40 1 0.000000207 -0.000001455 -0.000000816 41 1 -0.000000449 0.000003568 0.000000536 42 1 0.000000233 -0.000003046 0.000003465 43 1 0.000000536 -0.000003812 -0.000002016 44 1 -0.000000374 0.000001181 0.000006085 45 1 0.000000380 -0.000002633 -0.000001612 46 1 -0.000000201 0.000001921 -0.000000654 47 1 0.000000206 -0.000001316 -0.000001089 48 1 -0.000000382 0.000003261 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 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 0.000000013 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 121 DE= 0.00D+00 DEPred=-3.79D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00218 0.00314 0.00338 0.00490 Eigenvalues --- 0.00554 0.00980 0.01232 0.01409 0.01495 Eigenvalues --- 0.01801 0.01849 0.01939 0.02064 0.02067 Eigenvalues --- 0.02129 0.02132 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02193 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02453 Eigenvalues --- 0.02506 0.02743 0.02953 0.03832 0.03934 Eigenvalues --- 0.04788 0.04917 0.05279 0.05590 0.05609 Eigenvalues --- 0.05680 0.05911 0.06064 0.06466 0.06823 Eigenvalues --- 0.07375 0.08033 0.08870 0.09344 0.12363 Eigenvalues --- 0.14065 0.14612 0.15204 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16029 0.16050 Eigenvalues --- 0.16061 0.16117 0.16322 0.16498 0.17461 Eigenvalues --- 0.18184 0.18595 0.20064 0.21435 0.22082 Eigenvalues --- 0.22510 0.22834 0.23236 0.23748 0.24051 Eigenvalues --- 0.24159 0.24430 0.24780 0.24971 0.25023 Eigenvalues --- 0.25441 0.25858 0.26020 0.26447 0.26859 Eigenvalues --- 0.28246 0.28678 0.29398 0.31288 0.31773 Eigenvalues --- 0.32567 0.33138 0.34305 0.34446 0.34508 Eigenvalues --- 0.34542 0.34571 0.34801 0.35191 0.35368 Eigenvalues --- 0.35400 0.35432 0.35485 0.35527 0.35556 Eigenvalues --- 0.35607 0.35642 0.35915 0.36089 0.36315 Eigenvalues --- 0.39092 0.41238 0.41855 0.42311 0.42521 Eigenvalues --- 0.42951 0.43683 0.44430 0.45793 0.45985 Eigenvalues --- 0.46597 0.47218 0.47379 0.47538 0.47663 Eigenvalues --- 0.47748 0.48724 0.50484 0.51392 0.52111 Eigenvalues --- 0.52733 0.54720 0.55487 0.56608 0.61377 Eigenvalues --- 0.62796 0.65900 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.21561628D-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: 0.65748 0.34252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 -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 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.502864D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714670 2.562756 2 9 0 -3.569174 -1.142509 1.732026 3 9 0 -7.010381 -1.112131 -1.438032 4 8 0 -0.873535 0.290057 -1.258581 5 7 0 -2.130551 2.040721 0.730546 6 7 0 1.550234 -1.017783 0.229941 7 7 0 -1.823199 2.743062 -0.382397 8 7 0 -3.484575 3.761607 0.750835 9 7 0 8.660752 0.930127 -1.670604 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562349 0.256224 12 6 0 -1.438026 0.801599 1.025500 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940641 15 6 0 0.478389 -1.383431 0.866270 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519363 -0.242654 -1.770085 18 6 0 2.652130 -0.968645 1.055300 19 6 0 -5.304183 -1.134727 0.170917 20 6 0 -4.851019 -0.456752 -2.113537 21 6 0 -3.121969 2.659734 1.390057 22 6 0 2.404190 -1.316175 2.361074 23 6 0 -5.722443 -0.899763 -1.130607 24 6 0 3.948815 -0.565556 0.491506 25 6 0 -2.665495 3.762673 -0.326748 26 6 0 5.113884 -0.523076 1.273429 27 6 0 4.033624 -0.211640 -0.863694 28 6 0 6.325799 -0.139689 0.723537 29 6 0 5.240593 0.173378 -1.425477 30 6 0 6.396678 0.211800 -0.633147 31 6 0 7.644514 0.607694 -1.204985 32 1 0 -1.527092 -2.012025 1.021016 33 1 0 -0.380016 1.026583 1.182304 34 1 0 -1.859189 0.401374 1.947535 35 1 0 -0.152174 -2.100699 -1.710645 36 1 0 -1.796860 -2.678084 -1.370175 37 1 0 -0.403987 -3.479853 -0.623415 38 1 0 -1.072146 1.245333 -1.315331 39 1 0 -2.815610 0.095420 -2.522217 40 1 0 -5.989094 -1.482402 0.935027 41 1 0 -5.210905 -0.286366 -3.121924 42 1 0 -3.535373 2.283110 2.315328 43 1 0 3.087302 -1.361166 3.197147 44 1 0 -2.679781 4.528951 -1.089792 45 1 0 5.081117 -0.792684 2.323754 46 1 0 3.135071 -0.242900 -1.469305 47 1 0 7.219527 -0.111058 1.337595 48 1 0 5.294171 0.445127 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076025 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811781 7 N 5.930788 4.755720 6.548567 2.772507 1.351440 8 N 7.156591 5.002024 6.401232 4.786120 2.189804 9 N 9.352697 12.862535 15.805357 9.564627 11.110858 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843694 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141177 5.200955 6.618800 25 C 7.072920 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717196 12.437717 6.551447 7.703871 27 C 4.977163 8.087448 11.095530 4.948520 6.753650 28 C 6.077530 9.996659 13.545173 7.479565 8.732932 29 C 6.294673 9.450575 12.318241 6.117518 7.903744 30 C 6.767082 10.331815 13.496290 7.297485 8.827131 31 C 8.191656 11.723312 14.757305 8.524138 10.067361 32 H 2.767174 2.330599 6.076445 3.305038 4.107711 33 H 3.271145 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944290 6.934450 2.537802 5.198534 36 H 4.784363 3.888797 5.444044 3.110441 5.176051 37 H 3.821341 4.585814 7.064995 3.851770 5.940621 38 H 5.208336 4.606878 6.390253 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475089 6.139304 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186136 6.699474 44 H 8.006087 6.396806 7.120195 4.610774 3.131544 45 H 4.433168 8.677560 12.667178 7.033018 7.910414 46 H 4.909700 7.483630 10.182669 4.049367 6.146629 47 H 6.775565 10.845069 14.532602 8.508741 9.613669 48 H 7.118542 9.938481 12.445926 6.288309 8.242817 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613533 10.717250 12.703921 0.000000 10 C 3.235760 2.974539 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587863 2.428952 3.609079 10.453268 1.547258 13 C 4.676124 3.424842 4.416671 11.841365 1.535096 14 C 3.026080 5.383557 7.029981 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317744 4.702918 12.939637 2.577686 17 C 5.504702 3.703667 4.731845 12.236851 2.548755 18 C 1.377609 5.989350 7.754170 6.865816 4.444594 19 C 6.855668 5.240291 5.255603 14.236370 3.867901 20 C 6.839787 4.733217 5.278859 13.589980 3.844841 21 C 6.058010 2.198941 1.324467 12.296003 3.606674 22 C 2.315168 6.471078 7.940673 7.774630 4.816462 23 C 7.399787 5.388329 5.502386 14.509183 4.332998 24 C 2.454815 6.710201 8.605050 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844268 9.621077 4.833156 6.830101 27 C 2.830747 6.577559 8.655444 4.833741 5.641653 28 C 4.880646 8.714328 10.557666 3.511186 7.934386 29 C 4.216399 7.588705 9.681956 3.511445 6.933084 30 C 5.073935 8.604449 10.590359 2.591977 7.984428 31 C 6.468496 9.740330 11.731540 1.163402 9.303309 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480710 2.160943 34 H 4.072874 3.303541 3.919839 11.137309 2.194398 35 H 2.799424 5.293259 7.178470 9.319612 2.833946 36 H 4.064482 5.510465 6.986895 11.066666 2.768327 37 H 3.257144 6.387247 7.988575 10.134793 3.502390 38 H 3.792946 1.917716 4.052220 9.744479 1.934181 39 H 5.279601 3.545943 4.959971 11.538148 2.710545 40 H 7.586467 6.078225 5.814307 15.074070 4.730549 41 H 7.581752 5.306504 5.862130 14.000323 4.714281 42 H 6.411562 3.228129 2.153178 12.902080 4.016854 43 H 3.359285 7.332860 8.684285 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912034 4.961052 45 H 4.111186 8.215494 9.827855 5.633539 7.108117 46 H 2.449407 5.889124 8.048902 5.652403 4.881274 47 H 5.847215 9.637182 11.398229 3.494347 8.904607 48 H 4.844644 7.766202 9.923079 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583217 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337985 6.625890 4.732209 27 C 5.223852 5.876619 7.086702 5.359252 4.123780 28 C 7.366349 7.826505 9.445897 7.697998 5.979922 29 C 6.586737 7.141841 8.356895 6.633964 5.509478 30 C 7.548960 8.030041 9.459899 7.706665 6.310242 31 C 8.923371 9.354421 10.760410 9.011871 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835673 8.595078 6.947589 4.863984 46 H 4.570928 5.313026 6.256326 4.578588 3.716677 47 H 8.305854 8.711117 10.422618 8.681138 6.876337 48 H 7.049106 7.595971 8.616037 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309093 6.827695 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912270 4.342230 7.250694 5.585237 5.076680 26 C 9.127132 9.158306 2.511244 10.494083 10.524981 27 C 8.141435 7.607241 2.482764 9.440187 8.975470 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462904 8.776598 3.762792 10.744855 10.134649 30 C 10.483251 9.991347 4.273867 11.805498 11.364382 31 C 11.829929 11.210467 5.702423 13.137651 12.573657 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102590 4.405541 5.371463 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953255 6.368211 5.533494 45 H 9.240328 9.540980 2.745890 10.611604 10.883461 46 H 7.391802 6.661228 2.670874 8.643303 8.014886 47 H 11.250932 11.180284 4.655777 12.619522 12.558976 48 H 9.811076 8.868341 4.630101 11.037150 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823418 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632888 7.946835 0.000000 26 C 8.830241 3.025628 11.106182 1.403779 9.024797 27 C 8.032851 3.778118 9.783946 1.403216 7.807795 28 C 9.876302 4.409611 12.213750 2.425955 9.857733 29 C 9.167422 4.960032 11.019380 2.426837 8.751940 30 C 10.034459 5.219198 12.180153 2.803776 9.737841 31 C 11.263315 6.624126 13.451895 4.232350 10.817646 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663784 3.871284 34 H 2.646806 4.614909 5.108097 6.065301 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153625 5.781508 4.316251 6.398548 6.582296 37 H 7.009709 4.634062 5.932966 5.355657 7.593195 38 H 3.677149 5.671171 5.124531 5.635071 3.138957 39 H 4.687798 7.285975 3.372928 7.434840 4.276840 40 H 5.058136 8.515189 2.162733 9.989962 6.336339 41 H 5.779371 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945167 5.175754 8.213056 3.150613 43 H 7.615002 1.080595 9.826187 2.948847 8.471495 44 H 3.136743 8.480609 6.223375 8.508395 1.081491 45 H 8.948832 2.727888 11.342882 2.165832 9.369441 46 H 7.466712 4.044491 8.888292 2.147339 7.141192 47 H 10.706380 5.068263 13.198813 3.408811 10.746603 48 H 9.522071 5.902193 11.179457 3.409985 8.886774 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709001 5.019912 6.821921 6.254576 7.062812 34 H 7.066313 6.557746 8.293669 7.863592 8.651889 35 H 6.254995 4.669772 7.192700 5.859580 7.028237 36 H 7.706562 6.350938 8.763828 7.593395 8.719444 37 H 6.541212 5.516461 7.632889 6.771313 7.738051 38 H 6.935122 5.328755 7.797747 6.404053 7.570792 39 H 8.812851 7.053863 9.703378 8.130887 9.404699 40 H 11.149482 10.261827 12.389681 11.593940 12.599080 41 H 11.223922 9.516643 12.161604 10.598260 11.881841 42 H 9.152589 8.580190 10.278447 9.770474 10.565484 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221565 10.304603 9.045221 10.061233 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382583 3.251913 0.000000 34 H 10.015054 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854808 4.877635 1.774132 38 H 8.740648 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319271 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438284 41 H 13.028269 5.806231 6.602098 6.116077 5.556462 42 H 11.840164 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397763 5.926849 44 H 11.044482 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868272 7.052316 6.736068 46 H 4.596569 5.573802 4.582407 6.085435 3.783602 47 H 2.676179 8.956407 7.685792 9.113599 8.221460 48 H 2.676178 8.048918 6.775389 8.409868 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357787 4.701601 43 H 6.815405 5.592372 6.667631 8.347283 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154565 45 H 8.031589 6.781817 7.433646 9.307548 11.178275 46 H 5.501263 4.870147 4.465336 6.052577 9.516699 47 H 9.757913 8.562260 8.810769 10.753825 13.285718 48 H 7.826650 7.162442 6.520256 8.117458 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610399 0.000000 44 H 5.807187 4.167815 9.291424 0.000000 45 H 11.654933 9.149015 2.249730 10.010177 0.000000 46 H 8.508135 8.074590 4.798810 7.531739 4.298448 47 H 13.207334 11.061459 4.700637 11.199026 2.451514 48 H 10.550403 10.211778 6.348173 9.065243 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115420244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2084 124. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000450 -0.000003147 -0.000002056 2 9 0.000000305 -0.000002324 -0.000000773 3 9 -0.000000146 0.000001413 -0.000000211 4 8 -0.000000203 0.000001462 0.000000606 5 7 0.000000057 -0.000001086 0.000002932 6 7 0.000000148 -0.000000229 -0.000001340 7 7 -0.000000162 0.000000387 0.000003729 8 7 -0.000000016 -0.000001130 0.000005187 9 7 -0.000000339 0.000002418 -0.000000005 10 6 0.000000010 0.000000094 0.000000062 11 6 0.000000101 -0.000000398 -0.000001683 12 6 0.000000114 -0.000001350 0.000001310 13 6 -0.000000030 0.000000420 0.000000027 14 6 -0.000000022 0.000001092 -0.000002855 15 6 0.000000203 -0.000001057 -0.000001684 16 6 0.000000093 -0.000000792 -0.000000366 17 6 -0.000000283 0.000001991 0.000000291 18 6 0.000000175 -0.000001198 -0.000001503 19 6 0.000000077 -0.000000484 -0.000000510 20 6 -0.000000295 0.000002344 0.000000284 21 6 0.000000012 -0.000001801 0.000003851 22 6 0.000000431 -0.000002797 -0.000001895 23 6 -0.000000133 0.000001095 -0.000000148 24 6 0.000000097 -0.000000445 -0.000001144 25 6 -0.000000296 0.000000262 0.000005223 26 6 0.000000145 -0.000001361 -0.000001306 27 6 -0.000000157 0.000001205 -0.000000666 28 6 0.000000093 -0.000000665 -0.000000837 29 6 -0.000000361 0.000001975 -0.000000541 30 6 -0.000000195 0.000001021 -0.000000521 31 6 0.000000073 0.000001909 -0.000000400 32 1 0.000000235 -0.000001351 -0.000002123 33 1 0.000000136 -0.000001497 0.000001436 34 1 0.000000260 -0.000002515 0.000000895 35 1 -0.000000153 0.000002076 -0.000002446 36 1 -0.000000082 0.000001577 -0.000002910 37 1 0.000000070 0.000000723 -0.000004100 38 1 -0.000000264 0.000001548 0.000001814 39 1 -0.000000370 0.000002949 0.000000654 40 1 0.000000209 -0.000001458 -0.000000819 41 1 -0.000000447 0.000003568 0.000000541 42 1 0.000000232 -0.000003058 0.000003460 43 1 0.000000528 -0.000003808 -0.000002022 44 1 -0.000000365 0.000001176 0.000006084 45 1 0.000000385 -0.000002646 -0.000001631 46 1 -0.000000191 0.000001941 -0.000000652 47 1 0.000000237 -0.000001330 -0.000001098 48 1 -0.000000367 0.000003281 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000027 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 122 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00223 0.00317 0.00338 0.00490 Eigenvalues --- 0.00552 0.00981 0.01238 0.01407 0.01496 Eigenvalues --- 0.01802 0.01845 0.01939 0.02064 0.02069 Eigenvalues --- 0.02129 0.02131 0.02148 0.02165 0.02175 Eigenvalues --- 0.02189 0.02193 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02454 Eigenvalues --- 0.02506 0.02740 0.02952 0.03837 0.03965 Eigenvalues --- 0.04789 0.04912 0.05279 0.05591 0.05613 Eigenvalues --- 0.05679 0.05903 0.06070 0.06472 0.06833 Eigenvalues --- 0.07386 0.08008 0.08881 0.09342 0.12349 Eigenvalues --- 0.14062 0.14593 0.15412 0.15945 0.15999 Eigenvalues --- 0.16004 0.16006 0.16013 0.16029 0.16050 Eigenvalues --- 0.16070 0.16118 0.16332 0.16508 0.17462 Eigenvalues --- 0.18202 0.18600 0.20046 0.21508 0.22157 Eigenvalues --- 0.22537 0.22864 0.23206 0.23712 0.24049 Eigenvalues --- 0.24159 0.24438 0.24779 0.24972 0.25024 Eigenvalues --- 0.25449 0.25853 0.26018 0.26501 0.26863 Eigenvalues --- 0.28247 0.28679 0.29398 0.31288 0.31916 Eigenvalues --- 0.32589 0.33120 0.34373 0.34450 0.34518 Eigenvalues --- 0.34546 0.34573 0.34806 0.35231 0.35367 Eigenvalues --- 0.35400 0.35433 0.35487 0.35523 0.35569 Eigenvalues --- 0.35607 0.35648 0.35915 0.36112 0.36270 Eigenvalues --- 0.39150 0.41275 0.41828 0.42339 0.42505 Eigenvalues --- 0.42964 0.43652 0.44466 0.45901 0.45980 Eigenvalues --- 0.46587 0.47171 0.47393 0.47561 0.47672 Eigenvalues --- 0.47752 0.48721 0.50582 0.51397 0.52119 Eigenvalues --- 0.52741 0.54882 0.55453 0.56588 0.61280 Eigenvalues --- 0.62854 0.65730 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.64480868D-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: 0.53348 0.46652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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-0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.099954D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714663 2.562758 2 9 0 -3.569175 -1.142511 1.732025 3 9 0 -7.010379 -1.112135 -1.438037 4 8 0 -0.873535 0.290060 -1.258579 5 7 0 -2.130555 2.040722 0.730548 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823201 2.743064 -0.382394 8 7 0 -3.484582 3.761606 0.750836 9 7 0 8.660754 0.930118 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886742 -1.562347 0.256226 12 6 0 -1.438029 0.801600 1.025503 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513836 -0.940640 15 6 0 0.478390 -1.383428 0.866271 16 6 0 -3.968977 -0.907371 0.461945 17 6 0 -3.519362 -0.242653 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851017 -0.456752 -2.113539 21 6 0 -3.121975 2.659732 1.390058 22 6 0 2.404190 -1.316169 2.361075 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665498 3.762674 -0.326746 26 6 0 5.113886 -0.523078 1.273427 27 6 0 4.033624 -0.211640 -0.863694 28 6 0 6.325801 -0.139693 0.723535 29 6 0 5.240594 0.173376 -1.425478 30 6 0 6.396679 0.211796 -0.633150 31 6 0 7.644516 0.607687 -1.204989 32 1 0 -1.527091 -2.012023 1.021017 33 1 0 -0.380019 1.026585 1.182308 34 1 0 -1.859192 0.401374 1.947537 35 1 0 -0.152173 -2.100696 -1.710644 36 1 0 -1.796859 -2.678083 -1.370174 37 1 0 -0.403985 -3.479850 -0.623414 38 1 0 -1.072146 1.245336 -1.315327 39 1 0 -2.815608 0.095423 -2.522216 40 1 0 -5.989094 -1.482407 0.935022 41 1 0 -5.210902 -0.286366 -3.121926 42 1 0 -3.535381 2.283106 2.315327 43 1 0 3.087302 -1.361158 3.197149 44 1 0 -2.679784 4.528953 -1.089789 45 1 0 5.081119 -0.792686 2.323752 46 1 0 3.135071 -0.242898 -1.469305 47 1 0 7.219529 -0.111064 1.337592 48 1 0 5.294171 0.445124 -2.474392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076023 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811784 7 N 5.930785 4.755721 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401231 4.786120 2.189804 9 N 9.352698 12.862538 15.805357 9.564628 11.110866 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081970 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872925 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618804 25 C 7.072917 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717199 12.437718 6.551447 7.703877 27 C 4.977163 8.087450 11.095529 4.948520 6.753655 28 C 6.077530 9.996662 13.545174 7.479566 8.732939 29 C 6.294672 9.450578 12.318240 6.117519 7.903750 30 C 6.767082 10.331818 13.496290 7.297486 8.827138 31 C 8.191656 11.723315 14.757305 8.524139 10.067368 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944289 6.934447 2.537803 5.198534 36 H 4.784364 3.888794 5.444042 3.110443 5.176051 37 H 3.821343 4.585813 7.064993 3.851770 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186134 6.699473 44 H 8.006083 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677564 12.667179 7.033018 7.910420 46 H 4.909700 7.483632 10.182667 4.049367 6.146633 47 H 6.775565 10.845073 14.532603 8.508742 9.613676 48 H 7.118542 9.938483 12.445925 6.288310 8.242823 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717257 12.703932 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587867 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416670 11.841367 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939639 2.577687 17 C 5.504702 3.703668 4.731844 12.236851 2.548755 18 C 1.377609 5.989351 7.754172 6.865816 4.444595 19 C 6.855669 5.240292 5.255603 14.236371 3.867901 20 C 6.839786 4.733218 5.278857 13.589980 3.844841 21 C 6.058013 2.198941 1.324467 12.296014 3.606673 22 C 2.315168 6.471076 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509183 4.332998 24 C 2.454815 6.710204 8.605055 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752163 4.127460 26 C 3.746092 7.844272 9.621084 4.833157 6.830102 27 C 2.830747 6.577563 8.655450 4.833741 5.641654 28 C 4.880646 8.714333 10.557674 3.511186 7.934388 29 C 4.216399 7.588710 9.681963 3.511445 6.933086 30 C 5.073935 8.604454 10.590367 2.591977 7.984430 31 C 6.468496 9.740337 11.731550 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480719 2.160943 34 H 4.072877 3.303541 3.919839 11.137317 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257141 6.387247 7.988575 10.134788 3.502390 38 H 3.792947 1.917716 4.052220 9.744482 1.934181 39 H 5.279601 3.545943 4.959969 11.538147 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581752 5.306505 5.862127 14.000322 4.714281 42 H 6.411566 3.228129 2.153178 12.902092 4.016854 43 H 3.359285 7.332858 8.684285 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912043 4.961052 45 H 4.111186 8.215497 9.827862 5.633539 7.108119 46 H 2.449407 5.889126 8.048905 5.652403 4.881275 47 H 5.847215 9.637187 11.398239 3.494347 8.904609 48 H 4.844644 7.766207 9.923086 3.495020 7.271927 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583221 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689083 8.337987 6.625888 4.732209 27 C 5.223852 5.876624 7.086702 5.359250 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141846 8.356895 6.633962 5.509478 30 C 7.548960 8.030046 9.459900 7.706662 6.310242 31 C 8.923371 9.354427 10.760411 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943552 6.408208 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835677 8.595080 6.947587 4.863984 46 H 4.570928 5.313030 6.256326 4.578587 3.716676 47 H 8.305853 8.711123 10.422620 8.681135 6.876337 48 H 7.049106 7.595976 8.616037 6.950671 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250696 5.585238 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141436 7.607240 2.482764 9.440188 8.975469 28 C 10.326674 10.156573 3.780619 11.685547 11.535630 29 C 9.462905 8.776597 3.762792 10.744855 10.134648 30 C 10.483253 9.991347 4.273867 11.805499 11.364382 31 C 11.829931 11.210467 5.702423 13.137652 12.573656 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102594 4.405539 5.371460 43 H 7.581447 8.341012 2.220576 8.923361 9.593657 44 H 5.798578 4.892435 7.953256 6.368213 5.533495 45 H 9.240330 9.540981 2.745890 10.611606 10.883461 46 H 7.391803 6.661227 2.670874 8.643303 8.014884 47 H 11.250934 11.180284 4.655777 12.619524 12.558976 48 H 9.811076 8.868340 4.630101 11.037150 10.191586 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823424 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946839 0.000000 26 C 8.830249 3.025628 11.106182 1.403779 9.024802 27 C 8.032856 3.778118 9.783945 1.403216 7.807799 28 C 9.876311 4.409610 12.213751 2.425955 9.857739 29 C 9.167430 4.960032 11.019379 2.426837 8.751946 30 C 10.034468 5.219198 12.180153 2.803776 9.737848 31 C 11.263325 6.624126 13.451896 4.232351 10.817654 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663789 3.871284 34 H 2.646806 4.614911 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727701 4.901451 6.527717 36 H 6.153624 5.781508 4.316249 6.398546 6.582296 37 H 7.009709 4.634062 5.932965 5.355654 7.593195 38 H 3.677149 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945170 5.175751 8.213063 3.150613 43 H 7.615002 1.080595 9.826188 2.948846 8.471493 44 H 3.136743 8.480607 6.223376 8.508398 1.081491 45 H 8.948840 2.727888 11.342883 2.165832 9.369446 46 H 7.466716 4.044491 8.888291 2.147339 7.141194 47 H 10.706390 5.068263 13.198814 3.408811 10.746611 48 H 9.522078 5.902193 11.179456 3.409985 8.886780 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141259 8.078491 7.520829 8.394508 33 H 5.709007 5.019918 6.821928 6.254583 7.062819 34 H 7.066319 6.557751 8.293675 7.863598 8.651896 35 H 6.254993 4.669770 7.192698 5.859578 7.028234 36 H 7.706560 6.350937 8.763826 7.593393 8.719442 37 H 6.541208 5.516458 7.632885 6.771310 7.738047 38 H 6.935123 5.328756 7.797749 6.404055 7.570794 39 H 8.812850 7.053862 9.703378 8.130885 9.404698 40 H 11.149484 10.261827 12.389683 11.593941 12.599082 41 H 11.223921 9.516641 12.161604 10.598258 11.881840 42 H 9.152598 8.580197 10.278457 9.770482 10.565494 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221568 10.304608 9.045226 10.061239 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382591 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438282 41 H 13.028267 5.806233 6.602098 6.116077 5.556461 42 H 11.840175 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397764 5.926849 44 H 11.044490 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844877 5.868277 7.052321 6.736066 46 H 4.596569 5.573802 4.582412 6.085439 3.783601 47 H 2.676179 8.956407 7.685799 9.113606 8.221458 48 H 2.676178 8.048917 6.775396 8.409874 6.060295 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592373 6.667628 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154567 45 H 8.031587 6.781814 7.433647 9.307548 11.178278 46 H 5.501262 4.870145 4.465336 6.052575 9.516699 47 H 9.757911 8.562256 8.810771 10.753824 13.285720 48 H 7.826649 7.162439 6.520258 8.117456 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654933 9.149024 2.249730 10.010180 0.000000 46 H 8.508132 8.074594 4.798810 7.531741 4.298448 47 H 13.207333 11.061470 4.700637 11.199033 2.451514 48 H 10.550400 10.211786 6.348173 9.065249 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114296854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1285 574. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000463 -0.000003142 -0.000002117 2 9 0.000000308 -0.000002318 -0.000000770 3 9 -0.000000172 0.000001414 -0.000000213 4 8 -0.000000206 0.000001482 0.000000602 5 7 0.000000011 -0.000001006 0.000002933 6 7 0.000000053 -0.000000232 -0.000001366 7 7 -0.000000200 0.000000343 0.000003760 8 7 -0.000000067 -0.000001101 0.000005259 9 7 -0.000000264 0.000002450 -0.000000036 10 6 -0.000000014 0.000000061 0.000000094 11 6 0.000000109 -0.000000370 -0.000001670 12 6 0.000000110 -0.000001354 0.000001321 13 6 -0.000000055 0.000000418 -0.000000002 14 6 -0.000000021 0.000001096 -0.000002852 15 6 0.000000185 -0.000001074 -0.000001662 16 6 0.000000124 -0.000000778 -0.000000406 17 6 -0.000000243 0.000001982 0.000000352 18 6 0.000000197 -0.000001198 -0.000001465 19 6 0.000000073 -0.000000482 -0.000000497 20 6 -0.000000294 0.000002347 0.000000269 21 6 0.000000089 -0.000001898 0.000003862 22 6 0.000000409 -0.000002825 -0.000001842 23 6 -0.000000121 0.000001097 -0.000000136 24 6 0.000000103 -0.000000441 -0.000001168 25 6 -0.000000221 0.000000246 0.000005136 26 6 0.000000247 -0.000001343 -0.000001289 27 6 -0.000000091 0.000001235 -0.000000769 28 6 0.000000130 -0.000000585 -0.000001092 29 6 -0.000000134 0.000001981 -0.000000404 30 6 -0.000000059 0.000001072 -0.000000588 31 6 -0.000000390 0.000001756 -0.000000189 32 1 0.000000247 -0.000001351 -0.000002134 33 1 0.000000120 -0.000001496 0.000001435 34 1 0.000000272 -0.000002504 0.000000880 35 1 -0.000000157 0.000002069 -0.000002445 36 1 -0.000000078 0.000001575 -0.000002911 37 1 0.000000070 0.000000722 -0.000004104 38 1 -0.000000252 0.000001543 0.000001801 39 1 -0.000000381 0.000002940 0.000000649 40 1 0.000000206 -0.000001454 -0.000000818 41 1 -0.000000451 0.000003568 0.000000533 42 1 0.000000239 -0.000003035 0.000003446 43 1 0.000000541 -0.000003812 -0.000002010 44 1 -0.000000377 0.000001193 0.000006075 45 1 0.000000377 -0.000002647 -0.000001602 46 1 -0.000000217 0.000001928 -0.000000651 47 1 0.000000181 -0.000001332 -0.000001094 48 1 -0.000000399 0.000003262 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000016 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 123 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00039 0.00222 0.00316 0.00343 0.00492 Eigenvalues --- 0.00550 0.00981 0.01236 0.01409 0.01495 Eigenvalues --- 0.01801 0.01850 0.01939 0.02064 0.02067 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02193 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02454 Eigenvalues --- 0.02506 0.02746 0.02952 0.03835 0.03949 Eigenvalues --- 0.04790 0.04912 0.05279 0.05591 0.05614 Eigenvalues --- 0.05679 0.05909 0.06065 0.06465 0.06827 Eigenvalues --- 0.07369 0.08024 0.08880 0.09342 0.12358 Eigenvalues --- 0.14108 0.14605 0.15299 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16012 0.16028 0.16051 Eigenvalues --- 0.16064 0.16118 0.16332 0.16498 0.17462 Eigenvalues --- 0.18183 0.18595 0.20043 0.21503 0.22132 Eigenvalues --- 0.22530 0.22845 0.23228 0.23721 0.24060 Eigenvalues --- 0.24160 0.24435 0.24778 0.24971 0.25024 Eigenvalues --- 0.25446 0.25857 0.26022 0.26460 0.26861 Eigenvalues --- 0.28236 0.28670 0.29399 0.31287 0.31868 Eigenvalues --- 0.32580 0.33165 0.34335 0.34449 0.34514 Eigenvalues --- 0.34548 0.34572 0.34807 0.35224 0.35369 Eigenvalues --- 0.35400 0.35434 0.35489 0.35528 0.35565 Eigenvalues --- 0.35615 0.35642 0.35922 0.36092 0.36314 Eigenvalues --- 0.39068 0.41290 0.41882 0.42313 0.42513 Eigenvalues --- 0.42974 0.43643 0.44469 0.45873 0.45993 Eigenvalues --- 0.46594 0.47203 0.47391 0.47558 0.47664 Eigenvalues --- 0.47751 0.48718 0.50533 0.51400 0.52111 Eigenvalues --- 0.52736 0.54875 0.55468 0.56591 0.61338 Eigenvalues --- 0.62826 0.65852 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.67572705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86475683D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00000 0.00000 -0.98137 D11 1.10575 0.00000 0.00000 0.00000 0.00000 1.10575 D12 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D13 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 D14 -2.06857 0.00000 0.00000 0.00000 0.00000 -2.06857 D15 -0.01073 0.00000 0.00000 0.00000 0.00000 -0.01073 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D19 0.03308 0.00000 0.00000 -0.00000 -0.00000 0.03308 D20 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D23 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98850 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24512 0.00000 0.00000 0.00001 0.00001 -1.24511 D65 -2.17215 0.00000 0.00000 0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00001 0.00001 0.93812 D67 -0.10991 0.00000 0.00000 0.00001 0.00001 -0.10991 D68 3.00035 0.00000 0.00000 0.00001 0.00001 3.00035 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11766 -0.00000 0.00000 0.00001 0.00001 -3.11766 D90 0.02428 -0.00000 0.00000 0.00001 0.00001 0.02429 D91 0.02306 -0.00000 0.00000 0.00001 0.00001 0.02307 D92 -3.11818 0.00000 0.00000 0.00001 0.00001 -3.11817 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.548789D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562755 2 9 0 -3.569173 -1.142501 1.732030 3 9 0 -7.010384 -1.112127 -1.438023 4 8 0 -0.873536 0.290048 -1.258587 5 7 0 -2.130544 2.040722 0.730538 6 7 0 1.550232 -1.017786 0.229942 7 7 0 -1.823193 2.743057 -0.382409 8 7 0 -3.484563 3.761611 0.750826 9 7 0 8.660744 0.930149 -1.670597 10 6 0 -1.561269 -0.209900 -0.138846 11 6 0 -0.886744 -1.562353 0.256224 12 6 0 -1.438021 0.801599 1.025495 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513845 -0.940639 15 6 0 0.478388 -1.383437 0.866270 16 6 0 -3.968976 -0.907365 0.461950 17 6 0 -3.519365 -0.242659 -1.770084 18 6 0 2.652129 -0.968650 1.055300 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851021 -0.456755 -2.113534 21 6 0 -3.121958 2.659739 1.390050 22 6 0 2.404189 -1.316185 2.361073 23 6 0 -5.722445 -0.899761 -1.130601 24 6 0 3.948812 -0.565556 0.491507 25 6 0 -2.665485 3.762671 -0.326760 26 6 0 5.113885 -0.523091 1.273427 27 6 0 4.033617 -0.211622 -0.863687 28 6 0 6.325798 -0.139698 0.723537 29 6 0 5.240585 0.173403 -1.425469 30 6 0 6.396673 0.211811 -0.633143 31 6 0 7.644508 0.607711 -1.204979 32 1 0 -1.527094 -2.012026 1.021017 33 1 0 -0.380010 1.026580 1.182296 34 1 0 -1.859183 0.401377 1.947531 35 1 0 -0.152176 -2.100709 -1.710644 36 1 0 -1.796863 -2.678090 -1.370173 37 1 0 -0.403992 -3.479860 -0.623411 38 1 0 -1.072145 1.245325 -1.315338 39 1 0 -2.815612 0.095411 -2.522219 40 1 0 -5.989094 -1.482391 0.935035 41 1 0 -5.210909 -0.286372 -3.121920 42 1 0 -3.535360 2.283119 2.315324 43 1 0 3.087301 -1.361178 3.197146 44 1 0 -2.679772 4.528946 -1.089807 45 1 0 5.081121 -0.792715 2.323748 46 1 0 3.135063 -0.242871 -1.469296 47 1 0 7.219528 -0.111078 1.337591 48 1 0 5.294160 0.445166 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076032 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811775 7 N 5.930795 4.755719 6.548566 2.772506 1.351440 8 N 7.156597 5.002024 6.401234 4.786121 2.189804 9 N 9.352697 12.862528 15.805356 9.564621 11.110838 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660013 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959385 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140564 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141177 5.200954 6.618791 25 C 7.072927 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717194 12.437718 6.551449 7.703870 27 C 4.977163 8.087441 11.095528 4.948512 6.753628 28 C 6.077531 9.996656 13.545174 7.479566 8.732926 29 C 6.294672 9.450568 12.318239 6.117510 7.903720 30 C 6.767082 10.331809 13.496289 7.297481 8.827115 31 C 8.191656 11.723306 14.757304 8.524133 10.067342 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271153 3.895880 7.443252 2.596912 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944293 6.934453 2.537801 5.198534 36 H 4.784360 3.888802 5.444047 3.110439 5.176052 37 H 3.821336 4.585817 7.064996 3.851769 5.940621 38 H 5.208342 4.606877 6.390252 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866906 3.475090 6.139308 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186140 6.699476 44 H 8.006094 6.396805 7.120194 4.610774 3.131544 45 H 4.433168 8.677561 12.667180 7.033024 7.910423 46 H 4.909700 7.483622 10.182666 4.049353 6.146599 47 H 6.775565 10.845067 14.532603 8.508744 9.613668 48 H 7.118542 9.938472 12.445923 6.288297 8.242786 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717230 12.703895 0.000000 10 C 3.235757 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587857 2.428953 3.609079 10.453253 1.547258 13 C 4.676123 3.424841 4.416672 11.841361 1.535096 14 C 3.026083 5.383555 7.029982 10.099540 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702919 12.939632 2.577687 17 C 5.504702 3.703667 4.731848 12.236848 2.548755 18 C 1.377609 5.989348 7.754164 6.865815 4.444593 19 C 6.855667 5.240289 5.255604 14.236366 3.867901 20 C 6.839787 4.733216 5.278862 13.589978 3.844841 21 C 6.058003 2.198941 1.324467 12.295980 3.606675 22 C 2.315168 6.471082 7.940675 7.774630 4.816464 23 C 7.399787 5.388328 5.502388 14.509180 4.332998 24 C 2.454814 6.710194 8.605039 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752130 4.127460 26 C 3.746092 7.844270 9.621075 4.833156 6.830101 27 C 2.830747 6.577537 8.655418 4.833741 5.641644 28 C 4.880646 8.714325 10.557658 3.511186 7.934385 29 C 4.216399 7.588680 9.681927 3.511445 6.933076 30 C 5.073934 8.604433 10.590338 2.591977 7.984423 31 C 6.468495 9.740312 11.731516 1.163402 9.303303 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968543 2.734478 4.159905 9.480693 2.160943 34 H 4.072867 3.303541 3.919839 11.137295 2.194398 35 H 2.799427 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510463 6.986896 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134803 3.502389 38 H 3.792944 1.917716 4.052221 9.744469 1.934181 39 H 5.279601 3.545943 4.959974 11.538146 2.710545 40 H 7.586466 6.078224 5.814308 15.074066 4.730549 41 H 7.581753 5.306504 5.862133 14.000323 4.714281 42 H 6.411555 3.228129 2.153178 12.902056 4.016856 43 H 3.359285 7.332865 8.684288 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912009 4.961052 45 H 4.111186 8.215505 9.827864 5.633539 7.108121 46 H 2.449406 5.889091 8.048867 5.652403 4.881262 47 H 5.847215 9.637183 11.398227 3.494347 8.904608 48 H 4.844644 7.766167 9.923040 3.495020 7.271914 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583209 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689076 8.337986 6.625890 4.732209 27 C 5.223852 5.876602 7.086696 5.359260 4.123780 28 C 7.366349 7.826500 9.445896 7.697999 5.979922 29 C 6.586737 7.141823 8.356889 6.633972 5.509477 30 C 7.548960 8.030028 9.459895 7.706669 6.310242 31 C 8.923371 9.354407 10.760405 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835679 8.595081 6.947585 4.863985 46 H 4.570928 5.313002 6.256318 4.578600 3.716676 47 H 8.305853 8.711116 10.422619 8.681137 6.876337 48 H 7.049106 7.595947 8.616029 6.950684 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827689 4.543821 4.997730 22 C 6.662660 7.301192 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250691 5.585236 5.076681 26 C 9.127131 9.158308 2.511244 10.494082 10.524983 27 C 8.141430 7.607237 2.482764 9.440183 8.975467 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462898 8.776594 3.762792 10.744850 10.134646 30 C 10.483247 9.991345 4.273867 11.805495 11.364381 31 C 11.829925 11.210465 5.702423 13.137648 12.573655 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749149 34 H 2.893266 4.122093 4.798436 4.169408 5.116614 35 H 4.551066 3.846276 4.098308 5.569256 4.994402 36 H 3.348166 3.009695 5.347769 4.130165 3.848999 37 H 4.528228 4.636796 4.296990 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803163 7.102583 4.405544 5.371467 43 H 7.581444 8.341013 2.220576 8.923359 9.593658 44 H 5.798576 4.892435 7.953252 6.368211 5.533495 45 H 9.240330 9.540984 2.745891 10.611605 10.883464 46 H 7.391795 6.661222 2.670874 8.643298 8.014881 47 H 11.250931 11.180286 4.655777 12.619521 12.558978 48 H 9.811068 8.868334 4.630101 11.037144 10.191583 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823407 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632889 7.946826 0.000000 26 C 8.830238 3.025628 11.106182 1.403779 9.024797 27 C 8.032826 3.778118 9.783943 1.403216 7.807770 28 C 9.876294 4.409611 12.213750 2.425955 9.857728 29 C 9.167395 4.960032 11.019377 2.426837 8.751912 30 C 10.034440 5.219198 12.180151 2.803776 9.737823 31 C 11.263293 6.624126 13.451893 4.232350 10.817625 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824896 6.132038 4.663774 3.871284 34 H 2.646806 4.614908 5.108097 6.065293 4.137732 35 H 6.410598 4.871279 5.727707 4.901455 6.527716 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634060 5.932967 5.355662 7.593195 38 H 3.677150 5.671176 5.124531 5.635068 3.138957 39 H 4.687801 7.285977 3.372928 7.434841 4.276841 40 H 5.058137 8.515187 2.162733 9.989960 6.336338 41 H 5.779374 9.439992 2.145523 9.850650 5.539571 42 H 1.081145 6.945166 5.175757 8.213044 3.150613 43 H 7.615003 1.080595 9.826186 2.948847 8.471499 44 H 3.136743 8.480613 6.223374 8.508387 1.081491 45 H 8.948839 2.727889 11.342884 2.165832 9.369453 46 H 7.466680 4.044491 8.888288 2.147339 7.141156 47 H 10.706377 5.068263 13.198813 3.408811 10.746604 48 H 9.522036 5.902193 11.179452 3.409985 8.886735 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708999 5.019890 6.821916 6.254554 7.062797 34 H 7.066310 6.557729 8.293663 7.863575 8.651877 35 H 6.254994 4.669780 7.192701 5.859589 7.028241 36 H 7.706561 6.350945 8.763828 7.593402 8.719448 37 H 6.541211 5.516475 7.632891 6.771328 7.738060 38 H 6.935125 5.328742 7.797747 6.404038 7.570784 39 H 8.812853 7.053860 9.703380 8.130883 9.404698 40 H 11.149480 10.261823 12.389679 11.593935 12.599077 41 H 11.223924 9.516642 12.161606 10.598258 11.881841 42 H 9.152584 8.580167 10.278437 9.770448 10.565465 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583790 8.221540 10.304598 9.045191 10.061215 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382566 3.251914 0.000000 34 H 10.015040 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045707 2.473871 4.854808 4.877635 1.774132 38 H 8.740638 4.034336 2.600976 3.460924 3.492642 39 H 10.555173 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494146 6.149626 4.650796 6.438288 41 H 13.028269 5.806229 6.602098 6.116078 5.556465 42 H 11.840142 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667254 5.397763 5.926847 44 H 11.044460 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844876 5.868279 7.052319 6.736064 46 H 4.596569 5.573802 4.582377 6.085413 3.783615 47 H 2.676179 8.956407 7.685790 9.113596 8.221459 48 H 2.676178 8.048918 6.775361 8.409846 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412165 0.000000 40 H 4.931377 6.132863 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187041 4.508454 5.357791 4.701603 43 H 6.815404 5.592370 6.667636 8.347285 9.354827 44 H 7.266327 8.338925 3.662991 4.661169 7.154564 45 H 8.031585 6.781811 7.433655 9.307553 11.178275 46 H 5.501274 4.870167 4.465313 6.052570 9.516694 47 H 9.757913 8.562259 8.810772 10.753828 13.285716 48 H 7.826660 7.162461 6.520235 8.117451 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807188 4.167815 9.291429 0.000000 45 H 11.654937 9.149020 2.249731 10.010189 0.000000 46 H 8.508131 8.074559 4.798810 7.531703 4.298448 47 H 13.207337 11.061454 4.700638 11.199028 2.451514 48 H 10.550399 10.211745 6.348173 9.065202 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117682590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2432 764. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003149 -0.000002026 2 9 0.000000312 -0.000002329 -0.000000779 3 9 -0.000000107 0.000001417 -0.000000202 4 8 -0.000000193 0.000001465 0.000000613 5 7 0.000000152 -0.000001165 0.000002853 6 7 0.000000174 -0.000000225 -0.000001370 7 7 -0.000000155 0.000000415 0.000003736 8 7 0.000000021 -0.000001107 0.000005107 9 7 -0.000000231 0.000002451 -0.000000052 10 6 0.000000039 0.000000133 0.000000013 11 6 0.000000116 -0.000000430 -0.000001678 12 6 0.000000110 -0.000001338 0.000001302 13 6 0.000000003 0.000000422 0.000000071 14 6 -0.000000026 0.000001082 -0.000002856 15 6 0.000000203 -0.000001041 -0.000001677 16 6 0.000000061 -0.000000814 -0.000000312 17 6 -0.000000341 0.000002001 0.000000209 18 6 0.000000154 -0.000001211 -0.000001476 19 6 0.000000073 -0.000000483 -0.000000524 20 6 -0.000000296 0.000002339 0.000000305 21 6 -0.000000062 -0.000001710 0.000003848 22 6 0.000000414 -0.000002785 -0.000001907 23 6 -0.000000152 0.000001093 -0.000000176 24 6 0.000000071 -0.000000453 -0.000001135 25 6 -0.000000358 0.000000246 0.000005310 26 6 0.000000231 -0.000001339 -0.000001279 27 6 -0.000000135 0.000001218 -0.000000730 28 6 0.000000127 -0.000000589 -0.000001080 29 6 -0.000000128 0.000001981 -0.000000425 30 6 -0.000000026 0.000001061 -0.000000587 31 6 -0.000000404 0.000001761 -0.000000186 32 1 0.000000217 -0.000001350 -0.000002119 33 1 0.000000151 -0.000001504 0.000001435 34 1 0.000000246 -0.000002532 0.000000919 35 1 -0.000000147 0.000002084 -0.000002450 36 1 -0.000000090 0.000001578 -0.000002912 37 1 0.000000069 0.000000727 -0.000004096 38 1 -0.000000273 0.000001545 0.000001830 39 1 -0.000000364 0.000002958 0.000000661 40 1 0.000000212 -0.000001461 -0.000000820 41 1 -0.000000441 0.000003569 0.000000555 42 1 0.000000216 -0.000003087 0.000003492 43 1 0.000000524 -0.000003806 -0.000002029 44 1 -0.000000356 0.000001154 0.000006104 45 1 0.000000360 -0.000002630 -0.000001616 46 1 -0.000000215 0.000001917 -0.000000656 47 1 0.000000180 -0.000001324 -0.000001091 48 1 -0.000000399 0.000003242 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 124 Trust test= 0.00D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00049 0.00203 0.00315 0.00327 0.00489 Eigenvalues --- 0.00555 0.00980 0.01234 0.01410 0.01496 Eigenvalues --- 0.01802 0.01860 0.01939 0.02064 0.02068 Eigenvalues --- 0.02129 0.02132 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02195 0.02204 0.02214 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02454 Eigenvalues --- 0.02506 0.02731 0.02952 0.03827 0.03943 Eigenvalues --- 0.04787 0.04923 0.05289 0.05590 0.05613 Eigenvalues --- 0.05679 0.05927 0.06059 0.06461 0.06823 Eigenvalues --- 0.07358 0.08058 0.08872 0.09343 0.12352 Eigenvalues --- 0.14067 0.14630 0.15136 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16012 0.16030 0.16051 Eigenvalues --- 0.16058 0.16117 0.16322 0.16497 0.17462 Eigenvalues --- 0.18204 0.18599 0.20067 0.21440 0.22069 Eigenvalues --- 0.22505 0.22828 0.23257 0.23756 0.24071 Eigenvalues --- 0.24159 0.24432 0.24779 0.24972 0.25023 Eigenvalues --- 0.25437 0.25861 0.26022 0.26430 0.26879 Eigenvalues --- 0.28233 0.28653 0.29401 0.31304 0.31751 Eigenvalues --- 0.32548 0.33220 0.34296 0.34447 0.34509 Eigenvalues --- 0.34548 0.34571 0.34808 0.35212 0.35371 Eigenvalues --- 0.35400 0.35433 0.35488 0.35531 0.35558 Eigenvalues --- 0.35617 0.35645 0.35928 0.36083 0.36374 Eigenvalues --- 0.39026 0.41282 0.41906 0.42240 0.42547 Eigenvalues --- 0.42937 0.43667 0.44471 0.45664 0.45994 Eigenvalues --- 0.46607 0.47249 0.47375 0.47511 0.47660 Eigenvalues --- 0.47726 0.48728 0.50476 0.51423 0.52132 Eigenvalues --- 0.52735 0.54813 0.55498 0.56612 0.61460 Eigenvalues --- 0.62780 0.66042 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.24759622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05994 0.94006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.866267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714677 2.562754 2 9 0 -3.569173 -1.142506 1.732028 3 9 0 -7.010383 -1.112127 -1.438027 4 8 0 -0.873536 0.290053 -1.258584 5 7 0 -2.130547 2.040721 0.730543 6 7 0 1.550233 -1.017785 0.229941 7 7 0 -1.823196 2.743059 -0.382402 8 7 0 -3.484569 3.761609 0.750833 9 7 0 8.660749 0.930138 -1.670600 10 6 0 -1.561270 -0.209898 -0.138845 11 6 0 -0.886743 -1.562352 0.256223 12 6 0 -1.438023 0.801598 1.025498 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805339 -2.513842 -0.940642 15 6 0 0.478388 -1.383435 0.866269 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519364 -0.242656 -1.770085 18 6 0 2.652129 -0.968648 1.055299 19 6 0 -5.304183 -1.134723 0.170920 20 6 0 -4.851020 -0.456752 -2.113535 21 6 0 -3.121962 2.659736 1.390056 22 6 0 2.404189 -1.316182 2.361072 23 6 0 -5.722444 -0.899761 -1.130604 24 6 0 3.948813 -0.565556 0.491506 25 6 0 -2.665490 3.762672 -0.326752 26 6 0 5.113883 -0.523077 1.273430 27 6 0 4.033622 -0.211638 -0.863692 28 6 0 6.325797 -0.139687 0.723539 29 6 0 5.240591 0.173384 -1.425474 30 6 0 6.396675 0.211806 -0.633145 31 6 0 7.644511 0.607702 -1.204982 32 1 0 -1.527093 -2.012026 1.021015 33 1 0 -0.380013 1.026581 1.182300 34 1 0 -1.859185 0.401375 1.947533 35 1 0 -0.152175 -2.100703 -1.710646 36 1 0 -1.796862 -2.678086 -1.370176 37 1 0 -0.403990 -3.479856 -0.623415 38 1 0 -1.072146 1.245330 -1.315334 39 1 0 -2.815611 0.095417 -2.522218 40 1 0 -5.989094 -1.482396 0.935031 41 1 0 -5.210908 -0.286367 -3.121922 42 1 0 -3.535365 2.283113 2.315328 43 1 0 3.087301 -1.361174 3.197146 44 1 0 -2.679777 4.528949 -1.089797 45 1 0 5.081116 -0.792687 2.323754 46 1 0 3.135070 -0.242897 -1.469304 47 1 0 7.219525 -0.111056 1.337597 48 1 0 5.294168 0.445134 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076028 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811778 7 N 5.930792 4.755719 6.548566 2.772506 1.351440 8 N 7.156594 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862531 15.805357 9.564625 11.110848 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980051 4.400988 5.660015 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959381 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140563 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141177 5.200955 6.618795 25 C 7.072924 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717194 12.437717 6.551447 7.703866 27 C 4.977163 8.087446 11.095530 4.948518 6.753643 28 C 6.077530 9.996656 13.545173 7.479564 8.732925 29 C 6.294672 9.450573 12.318241 6.117516 7.903736 30 C 6.767082 10.331812 13.496290 7.297483 8.827123 31 C 8.191656 11.723309 14.757305 8.524136 10.067351 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271149 3.895880 7.443252 2.596912 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944292 6.934452 2.537802 5.198534 36 H 4.784362 3.888800 5.444046 3.110440 5.176052 37 H 3.821339 4.585816 7.064996 3.851770 5.940621 38 H 5.208340 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186139 6.699475 44 H 8.006091 6.396805 7.120194 4.610774 3.131544 45 H 4.433168 8.677558 12.667177 7.033018 7.910411 46 H 4.909700 7.483628 10.182669 4.049365 6.146622 47 H 6.775565 10.845066 14.532601 8.508741 9.613662 48 H 7.118542 9.938478 12.445927 6.288307 8.242808 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613533 10.717240 12.703909 0.000000 10 C 3.235758 2.974539 4.501497 10.398827 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587860 2.428953 3.609079 10.453260 1.547258 13 C 4.676123 3.424841 4.416671 11.841363 1.535096 14 C 3.026082 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317743 4.702918 12.939634 2.577686 17 C 5.504702 3.703667 4.731847 12.236850 2.548755 18 C 1.377609 5.989349 7.754166 6.865815 4.444594 19 C 6.855668 5.240289 5.255603 14.236368 3.867901 20 C 6.839787 4.733216 5.278860 13.589980 3.844841 21 C 6.058006 2.198941 1.324467 12.295991 3.606674 22 C 2.315168 6.471080 7.940673 7.774630 4.816463 23 C 7.399787 5.388328 5.502387 14.509182 4.332998 24 C 2.454815 6.710197 8.605044 5.395752 5.557414 25 C 6.398046 1.323694 1.353544 11.752143 4.127460 26 C 3.746092 7.844265 9.621071 4.833156 6.830100 27 C 2.830747 6.577553 8.655436 4.833741 5.641650 28 C 4.880646 8.714323 10.557657 3.511186 7.934384 29 C 4.216399 7.588697 9.681946 3.511445 6.933082 30 C 5.073935 8.604441 10.590348 2.591977 7.984426 31 C 6.468496 9.740322 11.731528 1.163402 9.303307 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968546 2.734478 4.159905 9.480702 2.160943 34 H 4.072870 3.303541 3.919839 11.137301 2.194398 35 H 2.799426 5.293258 7.178470 9.319615 2.833946 36 H 4.064483 5.510464 6.986895 11.066669 2.768327 37 H 3.257146 6.387246 7.988576 10.134798 3.502389 38 H 3.792945 1.917716 4.052221 9.744475 1.934181 39 H 5.279601 3.545943 4.959973 11.538148 2.710545 40 H 7.586466 6.078224 5.814307 15.074068 4.730549 41 H 7.581753 5.306504 5.862131 14.000324 4.714281 42 H 6.411558 3.228129 2.153178 12.902068 4.016855 43 H 3.359285 7.332863 8.684286 7.746507 5.836393 44 H 7.099363 2.103221 2.150446 11.912023 4.961052 45 H 4.111187 8.215492 9.827850 5.633539 7.108116 46 H 2.449406 5.889117 8.048894 5.652403 4.881272 47 H 5.847215 9.637177 11.398221 3.494347 8.904605 48 H 4.844644 7.766193 9.923068 3.495020 7.271922 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439127 22 C 3.914234 4.585994 6.197328 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583213 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689073 8.337984 6.625892 4.732209 27 C 5.223852 5.876613 7.086700 5.359255 4.123780 28 C 7.366349 7.826500 9.445895 7.698001 5.979922 29 C 6.586737 7.141834 8.356893 6.633966 5.509478 30 C 7.548960 8.030034 9.459897 7.706667 6.310242 31 C 8.923371 9.354414 10.760408 9.011874 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465546 7.199424 5.796773 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835670 8.595078 6.947590 4.863985 46 H 4.570928 5.313020 6.256325 4.578591 3.716676 47 H 8.305854 8.711112 10.422617 8.681140 6.876337 48 H 7.049106 7.595963 8.616035 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309094 6.827691 4.543820 4.997729 22 C 6.662660 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809785 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250692 5.585236 5.076680 26 C 9.127131 9.158306 2.511244 10.494081 10.524981 27 C 8.141434 7.607241 2.482764 9.440186 8.975470 28 C 10.326670 10.156572 3.780619 11.685544 11.535630 29 C 9.462902 8.776597 3.762792 10.744854 10.134649 30 C 10.483249 9.991347 4.273867 11.805497 11.364382 31 C 11.829927 11.210467 5.702423 13.137650 12.573657 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122094 4.798438 4.169408 5.116614 35 H 4.551065 3.846276 4.098308 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130163 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102585 4.405543 5.371465 43 H 7.581444 8.341013 2.220576 8.923359 9.593657 44 H 5.798575 4.892434 7.953253 6.368210 5.533494 45 H 9.240327 9.540980 2.745891 10.611603 10.883461 46 H 7.391801 6.661228 2.670874 8.643303 8.014886 47 H 11.250930 11.180283 4.655777 12.619520 12.558976 48 H 9.811074 8.868340 4.630101 11.037149 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823412 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632888 7.946831 0.000000 26 C 8.830235 3.025628 11.106181 1.403779 9.024792 27 C 8.032842 3.778118 9.783946 1.403216 7.807788 28 C 9.876293 4.409611 12.213750 2.425955 9.857726 29 C 9.167413 4.960032 11.019380 2.426837 8.751931 30 C 10.034449 5.219198 12.180152 2.803776 9.737832 31 C 11.263304 6.624126 13.451895 4.232350 10.817636 32 H 4.950268 4.211286 4.844334 5.688427 6.038175 33 H 3.198225 3.824895 6.132038 4.663779 3.871284 34 H 2.646806 4.614908 5.108097 6.065296 4.137732 35 H 6.410598 4.871279 5.727706 4.901455 6.527717 36 H 6.153626 5.781508 4.316252 6.398549 6.582296 37 H 7.009710 4.634061 5.932966 5.355660 7.593195 38 H 3.677149 5.671174 5.124531 5.635070 3.138957 39 H 4.687800 7.285976 3.372928 7.434841 4.276841 40 H 5.058137 8.515188 2.162733 9.989961 6.336338 41 H 5.779373 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945165 5.175756 8.213049 3.150613 43 H 7.615001 1.080595 9.826186 2.948847 8.471497 44 H 3.136743 8.480611 6.223374 8.508391 1.081491 45 H 8.948827 2.727889 11.342882 2.165832 9.369439 46 H 7.466704 4.044491 8.888293 2.147339 7.141184 47 H 10.706372 5.068263 13.198812 3.408811 10.746597 48 H 9.522061 5.902193 11.179457 3.409985 8.886763 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708996 5.019905 6.821915 6.254567 7.062804 34 H 7.066307 6.557740 8.293663 7.863586 8.651882 35 H 6.254996 4.669775 7.192702 5.859583 7.028239 36 H 7.706563 6.350940 8.763830 7.593397 8.719446 37 H 6.541214 5.516465 7.632893 6.771318 7.738056 38 H 6.935122 5.328752 7.797745 6.404049 7.570789 39 H 8.812851 7.053863 9.703379 8.130887 9.404699 40 H 11.149480 10.261826 12.389679 11.593939 12.599078 41 H 11.223923 9.516644 12.161605 10.598260 11.881842 42 H 9.152581 8.580182 10.278437 9.770464 10.565474 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583785 8.221558 10.304597 9.045212 10.061225 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382574 3.251913 0.000000 34 H 10.015047 2.606382 1.778881 0.000000 35 H 8.269188 3.059450 4.266257 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045702 2.473871 4.854808 4.877635 1.774132 38 H 8.740644 4.034336 2.600976 3.460924 3.492643 39 H 10.555174 4.319270 4.530194 4.581161 3.546193 40 H 13.957914 4.494147 6.149626 4.650796 6.438287 41 H 13.028269 5.806230 6.602098 6.116078 5.556464 42 H 11.840153 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667252 5.397762 5.926848 44 H 11.044472 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868269 7.052312 6.736069 46 H 4.596569 5.573802 4.582399 6.085429 3.783605 47 H 2.676179 8.956407 7.685786 9.113593 8.221462 48 H 2.676178 8.048918 6.775380 8.409861 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931375 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357790 4.701602 43 H 6.815404 5.592371 6.667634 8.347284 9.354828 44 H 7.266327 8.338926 3.662991 4.661168 7.154563 45 H 8.031590 6.781819 7.433647 9.307549 11.178273 46 H 5.501266 4.870151 4.465332 6.052577 9.516698 47 H 9.757915 8.562264 8.810767 10.753825 13.285716 48 H 7.826653 7.162447 6.520251 8.117457 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807187 4.167815 9.291427 0.000000 45 H 11.654934 9.149009 2.249731 10.010174 0.000000 46 H 8.508135 8.074582 4.798810 7.531732 4.298448 47 H 13.207334 11.061449 4.700637 11.199020 2.451514 48 H 10.550404 10.211768 6.348173 9.065232 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116591692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003144 -0.000002124 2 9 0.000000309 -0.000002327 -0.000000746 3 9 -0.000000170 0.000001413 -0.000000214 4 8 -0.000000210 0.000001489 0.000000614 5 7 -0.000000074 -0.000000966 0.000002947 6 7 0.000000028 -0.000000243 -0.000001374 7 7 -0.000000172 0.000000337 0.000003783 8 7 -0.000000121 -0.000001130 0.000005344 9 7 -0.000000295 0.000002437 -0.000000025 10 6 -0.000000026 0.000000092 0.000000083 11 6 0.000000136 -0.000000401 -0.000001644 12 6 0.000000120 -0.000001336 0.000001309 13 6 -0.000000087 0.000000405 -0.000000010 14 6 -0.000000025 0.000001091 -0.000002863 15 6 0.000000188 -0.000001053 -0.000001664 16 6 0.000000134 -0.000000758 -0.000000477 17 6 -0.000000234 0.000001982 0.000000379 18 6 0.000000209 -0.000001199 -0.000001475 19 6 0.000000090 -0.000000488 -0.000000467 20 6 -0.000000268 0.000002352 0.000000266 21 6 0.000000137 -0.000001937 0.000003859 22 6 0.000000407 -0.000002817 -0.000001812 23 6 -0.000000146 0.000001090 -0.000000143 24 6 0.000000112 -0.000000435 -0.000001195 25 6 -0.000000161 0.000000239 0.000005057 26 6 0.000000241 -0.000001352 -0.000001254 27 6 -0.000000128 0.000001231 -0.000000758 28 6 0.000000114 -0.000000620 -0.000000996 29 6 -0.000000220 0.000001979 -0.000000431 30 6 -0.000000105 0.000001059 -0.000000596 31 6 -0.000000208 0.000001815 -0.000000266 32 1 0.000000254 -0.000001347 -0.000002139 33 1 0.000000119 -0.000001499 0.000001437 34 1 0.000000276 -0.000002501 0.000000868 35 1 -0.000000159 0.000002068 -0.000002441 36 1 -0.000000070 0.000001577 -0.000002909 37 1 0.000000068 0.000000722 -0.000004105 38 1 -0.000000249 0.000001533 0.000001807 39 1 -0.000000384 0.000002942 0.000000659 40 1 0.000000202 -0.000001457 -0.000000819 41 1 -0.000000460 0.000003567 0.000000531 42 1 0.000000238 -0.000003018 0.000003414 43 1 0.000000557 -0.000003806 -0.000002018 44 1 -0.000000382 0.000001205 0.000006074 45 1 0.000000361 -0.000002658 -0.000001615 46 1 -0.000000208 0.000001934 -0.000000644 47 1 0.000000206 -0.000001337 -0.000001089 48 1 -0.000000393 0.000003269 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000014 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 125 DE= -1.41D-11 DEPred=-4.87D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00037 0.00220 0.00316 0.00343 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01407 0.01495 Eigenvalues --- 0.01801 0.01854 0.01939 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02215 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02740 0.02952 0.03835 0.03959 Eigenvalues --- 0.04789 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05679 0.05918 0.06049 0.06458 0.06824 Eigenvalues --- 0.07356 0.08033 0.08889 0.09343 0.12358 Eigenvalues --- 0.14181 0.14598 0.15387 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16011 0.16028 0.16051 Eigenvalues --- 0.16067 0.16118 0.16344 0.16503 0.17462 Eigenvalues --- 0.18190 0.18602 0.20049 0.21572 0.22164 Eigenvalues --- 0.22553 0.22849 0.23235 0.23705 0.24075 Eigenvalues --- 0.24159 0.24438 0.24779 0.24971 0.25024 Eigenvalues --- 0.25449 0.25859 0.26031 0.26470 0.26858 Eigenvalues --- 0.28231 0.28666 0.29400 0.31274 0.31949 Eigenvalues --- 0.32597 0.33218 0.34357 0.34452 0.34519 Eigenvalues --- 0.34554 0.34573 0.34807 0.35256 0.35368 Eigenvalues --- 0.35400 0.35435 0.35494 0.35533 0.35571 Eigenvalues --- 0.35630 0.35653 0.35922 0.36099 0.36344 Eigenvalues --- 0.39080 0.41304 0.41876 0.42374 0.42508 Eigenvalues --- 0.43002 0.43627 0.44469 0.45938 0.46129 Eigenvalues --- 0.46599 0.47218 0.47408 0.47607 0.47667 Eigenvalues --- 0.47804 0.48716 0.50615 0.51428 0.52119 Eigenvalues --- 0.52734 0.55008 0.55460 0.56592 0.61372 Eigenvalues --- 0.62855 0.65926 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.73797537D-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: 0.71367 0.28633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.407782D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714664 2.562758 2 9 0 -3.569175 -1.142511 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290059 -1.258579 5 7 0 -2.130554 2.040722 0.730547 6 7 0 1.550234 -1.017782 0.229942 7 7 0 -1.823200 2.743063 -0.382395 8 7 0 -3.484580 3.761607 0.750834 9 7 0 8.660753 0.930121 -1.670608 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256226 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513837 -0.940638 15 6 0 0.478389 -1.383428 0.866272 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519362 -0.242654 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851017 -0.456753 -2.113539 21 6 0 -3.121974 2.659733 1.390056 22 6 0 2.404190 -1.316170 2.361075 23 6 0 -5.722441 -0.899766 -1.130610 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665497 3.762674 -0.326748 26 6 0 5.113886 -0.523082 1.273427 27 6 0 4.033623 -0.211636 -0.863693 28 6 0 6.325801 -0.139696 0.723534 29 6 0 5.240592 0.173381 -1.425477 30 6 0 6.396678 0.211797 -0.633150 31 6 0 7.644515 0.607690 -1.204988 32 1 0 -1.527091 -2.012023 1.021018 33 1 0 -0.380019 1.026585 1.182307 34 1 0 -1.859192 0.401375 1.947536 35 1 0 -0.152173 -2.100698 -1.710643 36 1 0 -1.796859 -2.678084 -1.370173 37 1 0 -0.403985 -3.479851 -0.623412 38 1 0 -1.072146 1.245335 -1.315328 39 1 0 -2.815608 0.095422 -2.522216 40 1 0 -5.989094 -1.482406 0.935023 41 1 0 -5.210902 -0.286367 -3.121926 42 1 0 -3.535380 2.283108 2.315326 43 1 0 3.087302 -1.361159 3.197149 44 1 0 -2.679782 4.528952 -1.089791 45 1 0 5.081120 -0.792693 2.323751 46 1 0 3.135069 -0.242892 -1.469303 47 1 0 7.219530 -0.111069 1.337590 48 1 0 5.294169 0.445132 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811783 7 N 5.930786 4.755722 6.548569 2.772507 1.351440 8 N 7.156590 5.002026 6.401232 4.786120 2.189804 9 N 9.352697 12.862537 15.805356 9.564627 11.110863 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111039 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618803 25 C 7.072918 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437718 6.551447 7.703878 27 C 4.977163 8.087449 11.095528 4.948518 6.753651 28 C 6.077530 9.996662 13.545174 7.479566 8.732939 29 C 6.294672 9.450576 12.318239 6.117517 7.903746 30 C 6.767082 10.331817 13.496289 7.297485 8.827136 31 C 8.191656 11.723314 14.757304 8.524138 10.067366 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596913 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934447 2.537803 5.198535 36 H 4.784363 3.888794 5.444042 3.110443 5.176051 37 H 3.821342 4.585812 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390253 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139302 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186135 6.699474 44 H 8.006084 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677564 12.667179 7.033019 7.910423 46 H 4.909700 7.483630 10.182666 4.049364 6.146627 47 H 6.775565 10.845073 14.532603 8.508742 9.613677 48 H 7.118542 9.938481 12.445924 6.288308 8.242818 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717253 12.703928 0.000000 10 C 3.235760 2.974540 4.501496 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453272 1.547258 13 C 4.676124 3.424843 4.416671 11.841366 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702919 12.939638 2.577686 17 C 5.504702 3.703668 4.731844 12.236849 2.548755 18 C 1.377609 5.989351 7.754172 6.865815 4.444595 19 C 6.855669 5.240293 5.255604 14.236370 3.867901 20 C 6.839786 4.733218 5.278858 13.589978 3.844840 21 C 6.058012 2.198941 1.324467 12.296010 3.606673 22 C 2.315168 6.471077 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502386 14.509182 4.332998 24 C 2.454815 6.710203 8.605054 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752159 4.127460 26 C 3.746092 7.844273 9.621085 4.833156 6.830103 27 C 2.830747 6.577559 8.655445 4.833741 5.641652 28 C 4.880646 8.714333 10.557674 3.511186 7.934388 29 C 4.216399 7.588706 9.681959 3.511445 6.933085 30 C 5.073935 8.604452 10.590364 2.591977 7.984429 31 C 6.468496 9.740334 11.731546 1.163402 9.303310 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480716 2.160943 34 H 4.072877 3.303541 3.919839 11.137315 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792946 1.917716 4.052220 9.744480 1.934181 39 H 5.279600 3.545943 4.959969 11.538146 2.710545 40 H 7.586467 6.078227 5.814308 15.074070 4.730549 41 H 7.581752 5.306505 5.862128 14.000320 4.714281 42 H 6.411566 3.228129 2.153178 12.902089 4.016854 43 H 3.359285 7.332858 8.684286 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912038 4.961053 45 H 4.111186 8.215500 9.827865 5.633539 7.108120 46 H 2.449407 5.889120 8.048899 5.652403 4.881273 47 H 5.847215 9.637188 11.398240 3.494347 8.904610 48 H 4.844644 7.766201 9.923079 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583221 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689083 8.337987 6.625888 4.732209 27 C 5.223852 5.876621 7.086701 5.359252 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141844 8.356894 6.633963 5.509478 30 C 7.548959 8.030045 9.459899 7.706663 6.310242 31 C 8.923371 9.354425 10.760410 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835680 8.595080 6.947586 4.863984 46 H 4.570928 5.313026 6.256324 4.578589 3.716677 47 H 8.305853 8.711124 10.422620 8.681135 6.876337 48 H 7.049106 7.595972 8.616036 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827698 4.543819 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276028 9.177970 25 C 4.912271 4.342230 7.250695 5.585239 5.076680 26 C 9.127134 9.158307 2.511244 10.494084 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975468 28 C 10.326674 10.156573 3.780619 11.685547 11.535630 29 C 9.462903 8.776596 3.762792 10.744854 10.134647 30 C 10.483252 9.991346 4.273867 11.805499 11.364381 31 C 11.829930 11.210466 5.702423 13.137651 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803157 7.102594 4.405540 5.371460 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892435 7.953255 6.368214 5.533496 45 H 9.240331 9.540981 2.745890 10.611607 10.883462 46 H 7.391801 6.661225 2.670874 8.643301 8.014883 47 H 11.250935 11.180284 4.655777 12.619524 12.558976 48 H 9.811075 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823423 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946838 0.000000 26 C 8.830250 3.025628 11.106182 1.403779 9.024802 27 C 8.032852 3.778118 9.783944 1.403216 7.807795 28 C 9.876310 4.409611 12.213751 2.425955 9.857739 29 C 9.167425 4.960032 11.019378 2.426836 8.751941 30 C 10.034465 5.219198 12.180152 2.803776 9.737845 31 C 11.263322 6.624126 13.451895 4.232350 10.817651 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663789 3.871284 34 H 2.646806 4.614911 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727701 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634062 5.932965 5.355655 7.593195 38 H 3.677149 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058137 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945170 5.175751 8.213062 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471494 44 H 3.136743 8.480608 6.223377 8.508396 1.081491 45 H 8.948842 2.727888 11.342884 2.165832 9.369449 46 H 7.466710 4.044491 8.888290 2.147339 7.141187 47 H 10.706391 5.068263 13.198814 3.408811 10.746612 48 H 9.522072 5.902193 11.179454 3.409985 8.886773 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709007 5.019915 6.821928 6.254580 7.062817 34 H 7.066319 6.557749 8.293676 7.863596 8.651894 35 H 6.254992 4.669772 7.192698 5.859580 7.028235 36 H 7.706559 6.350938 8.763825 7.593394 8.719442 37 H 6.541207 5.516460 7.632885 6.771312 7.738048 38 H 6.935124 5.328754 7.797749 6.404052 7.570793 39 H 8.812850 7.053861 9.703378 8.130884 9.404698 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223922 9.516641 12.161604 10.598257 11.881839 42 H 9.152598 8.580193 10.278457 9.770478 10.565492 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221563 10.304608 9.045220 10.061236 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382589 3.251911 0.000000 34 H 10.015060 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740648 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438282 41 H 13.028266 5.806232 6.602098 6.116077 5.556461 42 H 11.840172 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397765 5.926849 44 H 11.044486 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844876 5.868280 7.052324 6.736065 46 H 4.596569 5.573802 4.582407 6.085435 3.783603 47 H 2.676179 8.956407 7.685800 9.113607 8.221457 48 H 2.676178 8.048918 6.775391 8.409870 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592373 6.667628 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031586 6.781812 7.433649 9.307548 11.178278 46 H 5.501264 4.870149 4.465332 6.052573 9.516698 47 H 9.757911 8.562255 8.810772 10.753824 13.285720 48 H 7.826650 7.162442 6.520254 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654934 9.149027 2.249730 10.010183 0.000000 46 H 8.508131 8.074589 4.798810 7.531734 4.298448 47 H 13.207333 11.061471 4.700637 11.199034 2.451514 48 H 10.550399 10.211781 6.348172 9.065241 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114691476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003129 -0.000002201 2 9 0.000000301 -0.000002319 -0.000000750 3 9 -0.000000226 0.000001407 -0.000000227 4 8 -0.000000218 0.000001506 0.000000595 5 7 -0.000000116 -0.000000880 0.000002991 6 7 -0.000000059 -0.000000244 -0.000001387 7 7 -0.000000235 0.000000266 0.000003860 8 7 -0.000000187 -0.000001069 0.000005393 9 7 -0.000000290 0.000002441 -0.000000026 10 6 -0.000000078 0.000000024 0.000000164 11 6 0.000000118 -0.000000336 -0.000001642 12 6 0.000000104 -0.000001338 0.000001336 13 6 -0.000000127 0.000000402 -0.000000064 14 6 -0.000000019 0.000001101 -0.000002852 15 6 0.000000173 -0.000001102 -0.000001638 16 6 0.000000180 -0.000000736 -0.000000538 17 6 -0.000000146 0.000001968 0.000000497 18 6 0.000000249 -0.000001194 -0.000001437 19 6 0.000000100 -0.000000490 -0.000000441 20 6 -0.000000278 0.000002359 0.000000228 21 6 0.000000278 -0.000002107 0.000003838 22 6 0.000000392 -0.000002849 -0.000001776 23 6 -0.000000113 0.000001096 -0.000000105 24 6 0.000000112 -0.000000429 -0.000001214 25 6 -0.000000095 0.000000270 0.000004947 26 6 0.000000288 -0.000001345 -0.000001249 27 6 -0.000000086 0.000001251 -0.000000829 28 6 0.000000125 -0.000000584 -0.000001090 29 6 -0.000000149 0.000001968 -0.000000377 30 6 -0.000000072 0.000001078 -0.000000606 31 6 -0.000000335 0.000001773 -0.000000209 32 1 0.000000277 -0.000001347 -0.000002156 33 1 0.000000093 -0.000001494 0.000001434 34 1 0.000000299 -0.000002478 0.000000843 35 1 -0.000000163 0.000002059 -0.000002444 36 1 -0.000000065 0.000001572 -0.000002910 37 1 0.000000070 0.000000719 -0.000004112 38 1 -0.000000233 0.000001528 0.000001777 39 1 -0.000000400 0.000002933 0.000000640 40 1 0.000000197 -0.000001454 -0.000000820 41 1 -0.000000465 0.000003569 0.000000514 42 1 0.000000244 -0.000002989 0.000003404 43 1 0.000000560 -0.000003811 -0.000002001 44 1 -0.000000399 0.000001227 0.000006062 45 1 0.000000375 -0.000002646 -0.000001591 46 1 -0.000000216 0.000001921 -0.000000641 47 1 0.000000181 -0.000001330 -0.000001080 48 1 -0.000000406 0.000003261 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000034 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 126 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.10902190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 -0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00000 0.00000 -0.98137 D11 1.10575 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-3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04736 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24511 0.00000 0.00000 0.00001 0.00001 -1.24511 D65 -2.17215 0.00000 0.00000 0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00001 0.00001 0.93812 D67 -0.10991 0.00000 0.00000 0.00001 0.00001 -0.10991 D68 3.00035 0.00000 0.00000 0.00001 0.00001 3.00036 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -3.11766 -0.00000 0.00000 -0.00002 -0.00002 -3.11768 D90 0.02429 -0.00000 0.00000 -0.00002 -0.00002 0.02427 D91 0.02306 -0.00000 0.00000 -0.00002 -0.00002 0.02304 D92 -3.11818 0.00000 0.00000 -0.00002 -0.00002 -3.11820 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.901435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714689 2.562749 2 9 0 -3.569172 -1.142502 1.732029 3 9 0 -7.010387 -1.112120 -1.438020 4 8 0 -0.873537 0.290050 -1.258588 5 7 0 -2.130542 2.040720 0.730542 6 7 0 1.550232 -1.017787 0.229939 7 7 0 -1.823196 2.743056 -0.382405 8 7 0 -3.484559 3.761610 0.750838 9 7 0 8.660746 0.930150 -1.670593 10 6 0 -1.561269 -0.209900 -0.138848 11 6 0 -0.886744 -1.562355 0.256219 12 6 0 -1.438018 0.801596 1.025494 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805341 -2.513844 -0.940647 15 6 0 0.478387 -1.383440 0.866265 16 6 0 -3.968976 -0.907364 0.461950 17 6 0 -3.519366 -0.242656 -1.770084 18 6 0 2.652128 -0.968653 1.055297 19 6 0 -5.304184 -1.134718 0.170924 20 6 0 -4.851024 -0.456750 -2.113533 21 6 0 -3.121952 2.659737 1.390059 22 6 0 2.404188 -1.316191 2.361069 23 6 0 -5.722447 -0.899756 -1.130599 24 6 0 3.948812 -0.565557 0.491506 25 6 0 -2.665487 3.762671 -0.326752 26 6 0 5.113878 -0.523063 1.273434 27 6 0 4.033624 -0.211649 -0.863695 28 6 0 6.325792 -0.139670 0.723545 29 6 0 5.240593 0.173376 -1.425475 30 6 0 6.396674 0.211811 -0.633141 31 6 0 7.644509 0.607711 -1.204976 32 1 0 -1.527095 -2.012029 1.021010 33 1 0 -0.380008 1.026577 1.182294 34 1 0 -1.859179 0.401373 1.947532 35 1 0 -0.152176 -2.100706 -1.710650 36 1 0 -1.796864 -2.678087 -1.370181 37 1 0 -0.403994 -3.479859 -0.623421 38 1 0 -1.072147 1.245326 -1.315339 39 1 0 -2.815614 0.095414 -2.522219 40 1 0 -5.989095 -1.482388 0.935037 41 1 0 -5.210912 -0.286366 -3.121919 42 1 0 -3.535351 2.283116 2.315334 43 1 0 3.087300 -1.361188 3.197142 44 1 0 -2.679776 4.528947 -1.089797 45 1 0 5.081108 -0.792664 2.323761 46 1 0 3.135074 -0.242919 -1.469310 47 1 0 7.219517 -0.111028 1.337607 48 1 0 5.294173 0.445118 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611101 4.273458 6.297555 0.000000 5 N 5.076031 3.633942 6.201286 2.932840 0.000000 6 N 2.562360 5.336677 8.722108 3.130623 4.811773 7 N 5.930797 4.755715 6.548562 2.772506 1.351440 8 N 7.156595 5.002021 6.401235 4.786122 2.189804 9 N 9.352697 12.862528 15.805359 9.564624 11.110838 10 C 3.861580 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672699 2.969936 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081976 6.380815 2.822686 5.029222 15 C 1.749959 4.146122 7.839967 3.023784 4.306948 16 C 5.229511 1.352123 3.591934 3.738422 3.484706 17 C 6.259425 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260412 9.980051 4.400990 5.660011 19 C 6.536680 2.333962 2.345280 4.868686 4.524221 20 C 7.405268 4.111173 2.355563 4.136308 4.661238 21 C 5.959382 3.843692 6.111044 4.205488 1.342028 22 C 1.711999 6.008900 10.154257 5.140565 5.872925 23 C 7.497772 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641455 11.141178 5.200955 6.618788 25 C 7.072928 5.395920 6.623946 4.017276 2.090252 26 C 4.702433 8.717188 12.437715 6.551444 7.703852 27 C 4.977164 8.087445 11.095534 4.948522 6.753644 28 C 6.077530 9.996650 13.545172 7.479562 8.732911 29 C 6.294673 9.450572 12.318245 6.117519 7.903734 30 C 6.767082 10.331808 13.496292 7.297483 8.827114 31 C 8.191656 11.723305 14.757307 8.524135 10.067342 32 H 2.767172 2.330602 6.076443 3.305038 4.107712 33 H 3.271154 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347249 3.356052 2.059650 35 H 4.384921 4.944295 6.934456 2.537801 5.198534 36 H 4.784360 3.888805 5.444049 3.110437 5.176052 37 H 3.821336 4.585819 7.064998 3.851769 5.940621 38 H 5.208344 4.606877 6.390250 0.977354 2.436900 39 H 6.469736 4.494320 4.497749 2.325147 3.851492 40 H 6.938204 2.570359 2.609892 5.841443 5.229009 41 H 8.360957 5.195102 2.599133 4.755742 5.453940 42 H 5.866901 3.475090 6.139313 4.881648 2.131621 43 H 2.446120 6.819311 11.113508 6.186142 6.699475 44 H 8.006096 6.396802 7.120189 4.610775 3.131545 45 H 4.433168 8.677550 12.667174 7.033014 7.910392 46 H 4.909701 7.483631 10.182675 4.049373 6.146631 47 H 6.775565 10.845059 14.532599 8.508737 9.613644 48 H 7.118542 9.938479 12.445933 6.288311 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613534 10.717234 12.703895 0.000000 10 C 3.235757 2.974538 4.501498 10.398825 0.000000 11 C 2.497218 4.452117 5.944569 10.053843 1.562113 12 C 3.587855 2.428952 3.609079 10.453251 1.547258 13 C 4.676122 3.424839 4.416673 11.841363 1.535096 14 C 3.026083 5.383555 7.029983 10.099541 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317740 4.702918 12.939632 2.577686 17 C 5.504702 3.703664 4.731851 12.236851 2.548754 18 C 1.377609 5.989348 7.754161 6.865815 4.444593 19 C 6.855667 5.240285 5.255603 14.236367 3.867901 20 C 6.839787 4.733213 5.278865 13.589982 3.844840 21 C 6.058000 2.198941 1.324467 12.295977 3.606675 22 C 2.315168 6.471083 7.940671 7.774630 4.816463 23 C 7.399787 5.388324 5.502389 14.509183 4.332998 24 C 2.454815 6.710194 8.605036 5.395752 5.557412 25 C 6.398044 1.323694 1.353544 11.752133 4.127460 26 C 3.746092 7.844254 9.621053 4.833156 6.830095 27 C 2.830747 6.577557 8.655437 4.833741 5.641652 28 C 4.880647 8.714312 10.557638 3.511185 7.934380 29 C 4.216400 7.588699 9.681944 3.511444 6.933083 30 C 5.073935 8.604436 10.590337 2.591976 7.984424 31 C 6.468496 9.740316 11.731515 1.163402 9.303304 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968540 2.734479 4.159904 9.480690 2.160942 34 H 4.072864 3.303540 3.919839 11.137291 2.194399 35 H 2.799427 5.293257 7.178471 9.319619 2.833946 36 H 4.064484 5.510462 6.986898 11.066673 2.768327 37 H 3.257149 6.387245 7.988577 10.134804 3.502389 38 H 3.792945 1.917716 4.052223 9.744473 1.934181 39 H 5.279602 3.545943 4.959978 11.538150 2.710545 40 H 7.586465 6.078219 5.814305 15.074067 4.730549 41 H 7.581754 5.306501 5.862137 14.000327 4.714281 42 H 6.411551 3.228129 2.153177 12.902051 4.016857 43 H 3.359286 7.332867 8.684285 7.746507 5.836394 44 H 7.099361 2.103222 2.150447 11.912015 4.961052 45 H 4.111187 8.215476 9.827826 5.633539 7.108110 46 H 2.449407 5.889130 8.048905 5.652403 4.881277 47 H 5.847216 9.637161 11.398196 3.494347 8.904600 48 H 4.844644 7.766199 9.923072 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534014 3.634289 6.129014 5.439126 22 C 3.914234 4.585993 6.197328 4.757812 2.438784 23 C 5.074084 5.089172 2.798011 5.178735 6.532363 24 C 4.942830 5.583206 7.054535 5.333747 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689061 8.337981 6.625897 4.732210 27 C 5.223853 5.876612 7.086703 5.359254 4.123781 28 C 7.366349 7.826488 9.445892 7.698006 5.979923 29 C 6.586738 7.141832 8.356895 6.633967 5.509478 30 C 7.548960 8.030026 9.459897 7.706671 6.310242 31 C 8.923372 9.354405 10.760407 9.011878 7.720623 32 H 1.094149 2.815039 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828877 4.236819 3.133514 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222925 2.410448 2.733058 3.787207 3.751528 39 H 3.766756 3.870754 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943560 6.408213 5.626147 43 H 4.947982 5.465546 7.199423 5.796772 3.498558 44 H 6.490816 4.462014 5.036968 7.289490 6.982586 45 H 6.362579 6.835654 8.595072 6.947597 4.863985 46 H 4.570929 5.313026 6.256330 4.578587 3.716677 47 H 8.305854 8.711097 10.422612 8.681146 6.876338 48 H 7.049107 7.595964 8.616039 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309099 6.827685 4.543821 4.997733 22 C 6.662659 7.301192 1.373790 8.015527 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809785 1.470284 9.276026 9.177972 25 C 4.912266 4.342231 7.250690 5.585233 5.076679 26 C 9.127126 9.158304 2.511244 10.494078 10.524980 27 C 8.141435 7.607245 2.482764 9.440189 8.975474 28 C 10.326666 10.156571 3.780619 11.685540 11.535630 29 C 9.462903 8.776601 3.762793 10.744856 10.134653 30 C 10.483247 9.991348 4.273867 11.805496 11.364384 31 C 11.829925 11.210468 5.702423 13.137649 12.573658 32 H 2.737813 3.858761 4.307634 3.969727 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749149 34 H 2.893267 4.122095 4.798431 4.169409 5.116616 35 H 4.551068 3.846277 4.098309 5.569259 4.994404 36 H 3.348169 3.009694 5.347770 4.130168 3.848999 37 H 4.528230 4.636795 4.296991 5.490223 5.579937 38 H 4.022990 2.899960 4.938810 5.077768 4.220674 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715135 4.803168 7.102576 4.405548 5.371473 43 H 7.581443 8.341013 2.220576 8.923357 9.593657 44 H 5.798572 4.892434 7.953253 6.368206 5.533492 45 H 9.240320 9.540977 2.745891 10.611597 10.883458 46 H 7.391806 6.661235 2.670874 8.643307 8.014893 47 H 11.250924 11.180281 4.655777 12.619515 12.558974 48 H 9.811077 8.868346 4.630101 11.037153 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078020 8.854793 0.000000 24 C 7.823402 2.538618 9.812042 0.000000 25 C 2.090996 7.662951 5.632886 7.946826 0.000000 26 C 8.830216 3.025627 11.106179 1.403779 9.024778 27 C 8.032841 3.778119 9.783949 1.403216 7.807792 28 C 9.876274 4.409610 12.213748 2.425955 9.857712 29 C 9.167409 4.960032 11.019383 2.426836 8.751933 30 C 10.034437 5.219198 12.180153 2.803776 9.737825 31 C 11.263290 6.624126 13.451896 4.232350 10.817627 32 H 4.950270 4.211286 4.844333 5.688428 6.038176 33 H 3.198224 3.824895 6.132038 4.663771 3.871284 34 H 2.646806 4.614903 5.108099 6.065288 4.137732 35 H 6.410599 4.871279 5.727709 4.901457 6.527717 36 H 6.153629 5.781508 4.316255 6.398551 6.582295 37 H 7.009711 4.634062 5.932968 5.355664 7.593195 38 H 3.677151 5.671177 5.124529 5.635070 3.138959 39 H 4.687805 7.285977 3.372928 7.434842 4.276843 40 H 5.058137 8.515185 2.162733 9.989959 6.336334 41 H 5.779379 9.439992 2.145523 9.850651 5.539571 42 H 1.081145 6.945159 5.175763 8.213037 3.150613 43 H 7.614998 1.080595 9.826185 2.948847 8.471500 44 H 3.136743 8.480614 6.223370 8.508388 1.081491 45 H 8.948802 2.727888 11.342878 2.165832 9.369419 46 H 7.466712 4.044492 8.888298 2.147339 7.141197 47 H 10.706347 5.068262 13.198809 3.408811 10.746577 48 H 9.522062 5.902193 11.179462 3.409985 8.886770 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708982 5.019902 6.821901 6.254563 7.062794 34 H 7.066294 6.557737 8.293649 7.863581 8.651873 35 H 6.255001 4.669775 7.192708 5.859584 7.028243 36 H 7.706568 6.350940 8.763834 7.593398 8.719450 37 H 6.541224 5.516465 7.632902 6.771320 7.738062 38 H 6.935117 5.328757 7.797741 6.404052 7.570788 39 H 8.812851 7.053868 9.703378 8.130891 9.404701 40 H 11.149476 10.261827 12.389675 11.593940 12.599077 41 H 11.223922 9.516649 12.161605 10.598266 11.881845 42 H 9.152560 8.580178 10.278416 9.770458 10.565459 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583773 8.221564 10.304584 9.045215 10.061219 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251915 0.000000 34 H 10.015036 2.606383 1.778881 0.000000 35 H 8.269192 3.059450 4.266255 4.749374 0.000000 36 H 9.998164 2.496839 4.716688 4.527049 1.776031 37 H 9.045708 2.473871 4.854807 4.877635 1.774132 38 H 8.740642 4.034337 2.600976 3.460925 3.492642 39 H 10.555176 4.319268 4.530194 4.581162 3.546193 40 H 13.957912 4.494147 6.149626 4.650797 6.438291 41 H 13.028273 5.806228 6.602098 6.116079 5.556466 42 H 11.840137 4.914941 3.580344 2.546722 6.846336 43 H 6.635010 5.143130 4.667254 5.397759 5.926848 44 H 11.044465 6.969115 4.766333 5.189954 7.122255 45 H 4.580836 6.844878 5.868251 7.052294 6.736076 46 H 4.596569 5.573802 4.582404 6.085432 3.783601 47 H 2.676179 8.956408 7.685768 9.113576 8.221468 48 H 2.676178 8.048918 6.775378 8.409860 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712104 2.412164 0.000000 40 H 4.931381 6.132865 6.056484 4.951066 0.000000 41 H 4.521574 6.288669 4.768562 2.498569 4.300573 42 H 6.420194 7.187042 4.508456 5.357796 4.701606 43 H 6.815404 5.592370 6.667638 8.347286 9.354825 44 H 7.266326 8.338926 3.662992 4.661170 7.154558 45 H 8.031596 6.781832 7.433639 9.307546 11.178267 46 H 5.501262 4.870145 4.465343 6.052584 9.516703 47 H 9.757921 8.562275 8.810760 10.753823 13.285710 48 H 7.826653 7.162446 6.520257 8.117464 11.943684 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807186 4.167815 9.291432 0.000000 45 H 11.654932 9.148981 2.249730 10.010157 0.000000 46 H 8.508142 8.074587 4.798811 7.531747 4.298448 47 H 13.207334 11.061422 4.700636 11.199002 2.451513 48 H 10.550411 10.211767 6.348173 9.065242 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117739795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3193 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3074 374. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000444 -0.000003148 -0.000001984 2 9 0.000000331 -0.000002335 -0.000000737 3 9 -0.000000068 0.000001427 -0.000000190 4 8 -0.000000181 0.000001468 0.000000599 5 7 0.000000125 -0.000001176 0.000002846 6 7 0.000000254 -0.000000214 -0.000001369 7 7 -0.000000146 0.000000462 0.000003657 8 7 -0.000000010 -0.000001148 0.000005145 9 7 -0.000000280 0.000002436 -0.000000031 10 6 0.000000064 0.000000166 0.000000010 11 6 0.000000120 -0.000000451 -0.000001700 12 6 0.000000122 -0.000001370 0.000001286 13 6 0.000000042 0.000000429 0.000000095 14 6 -0.000000025 0.000001079 -0.000002867 15 6 0.000000223 -0.000001031 -0.000001664 16 6 0.000000020 -0.000000816 -0.000000311 17 6 -0.000000391 0.000002007 0.000000142 18 6 0.000000148 -0.000001189 -0.000001490 19 6 0.000000047 -0.000000484 -0.000000537 20 6 -0.000000292 0.000002333 0.000000320 21 6 -0.000000089 -0.000001634 0.000003860 22 6 0.000000426 -0.000002788 -0.000001949 23 6 -0.000000171 0.000001087 -0.000000187 24 6 0.000000080 -0.000000456 -0.000001126 25 6 -0.000000298 0.000000207 0.000005313 26 6 0.000000147 -0.000001355 -0.000001299 27 6 -0.000000185 0.000001189 -0.000000637 28 6 0.000000092 -0.000000660 -0.000000874 29 6 -0.000000303 0.000001988 -0.000000525 30 6 -0.000000127 0.000001036 -0.000000551 31 6 -0.000000077 0.000001861 -0.000000334 32 1 0.000000199 -0.000001354 -0.000002102 33 1 0.000000166 -0.000001506 0.000001432 34 1 0.000000238 -0.000002542 0.000000923 35 1 -0.000000150 0.000002085 -0.000002439 36 1 -0.000000095 0.000001577 -0.000002912 37 1 0.000000068 0.000000725 -0.000004088 38 1 -0.000000282 0.000001540 0.000001861 39 1 -0.000000358 0.000002957 0.000000660 40 1 0.000000217 -0.000001457 -0.000000821 41 1 -0.000000439 0.000003564 0.000000564 42 1 0.000000211 -0.000003087 0.000003496 43 1 0.000000520 -0.000003808 -0.000002047 44 1 -0.000000360 0.000001148 0.000006109 45 1 0.000000365 -0.000002649 -0.000001651 46 1 -0.000000198 0.000001942 -0.000000652 47 1 0.000000228 -0.000001332 -0.000001104 48 1 -0.000000373 0.000003276 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.55D-11 DEPred=-2.90D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.67168968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12090 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00001 -0.00001 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00000 -0.00000 -0.98138 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-0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.492460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714677 2.562763 2 9 0 -3.569174 -1.142495 1.732034 3 9 0 -7.010382 -1.112135 -1.438023 4 8 0 -0.873533 0.290041 -1.258587 5 7 0 -2.130543 2.040725 0.730527 6 7 0 1.550231 -1.017785 0.229949 7 7 0 -1.823187 2.743056 -0.382421 8 7 0 -3.484561 3.761616 0.750801 9 7 0 8.660736 0.930162 -1.670601 10 6 0 -1.561268 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256234 12 6 0 -1.438021 0.801603 1.025491 13 6 0 -3.038199 -0.457648 -0.476212 14 6 0 -0.805341 -2.513852 -0.940624 15 6 0 0.478387 -1.383434 0.866279 16 6 0 -3.968976 -0.907364 0.461952 17 6 0 -3.519363 -0.242668 -1.770085 18 6 0 2.652129 -0.968650 1.055306 19 6 0 -5.304183 -1.134721 0.170925 20 6 0 -4.851019 -0.456765 -2.113535 21 6 0 -3.121959 2.659746 1.390032 22 6 0 2.404191 -1.316183 2.361079 23 6 0 -5.722444 -0.899767 -1.130601 24 6 0 3.948812 -0.565556 0.491511 25 6 0 -2.665479 3.762670 -0.326781 26 6 0 5.113896 -0.523144 1.273415 27 6 0 4.033603 -0.211568 -0.863671 28 6 0 6.325808 -0.139747 0.723523 29 6 0 5.240569 0.173460 -1.425454 30 6 0 6.396668 0.211817 -0.633143 31 6 0 7.644501 0.607721 -1.204982 32 1 0 -1.527095 -2.012021 1.021029 33 1 0 -0.380011 1.026584 1.182294 34 1 0 -1.859186 0.401386 1.947529 35 1 0 -0.152175 -2.100720 -1.710631 36 1 0 -1.796864 -2.678098 -1.370158 37 1 0 -0.403994 -3.479865 -0.623390 38 1 0 -1.072141 1.245318 -1.315342 39 1 0 -2.815609 0.095399 -2.522219 40 1 0 -5.989095 -1.482389 0.935038 41 1 0 -5.210905 -0.286387 -3.121922 42 1 0 -3.535365 2.283130 2.315306 43 1 0 3.087304 -1.361172 3.197152 44 1 0 -2.679761 4.528943 -1.089831 45 1 0 5.081144 -0.792816 2.323724 46 1 0 3.135038 -0.242778 -1.469268 47 1 0 7.219548 -0.111169 1.337565 48 1 0 5.294132 0.445266 -2.474353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611102 4.273459 6.297556 0.000000 5 N 5.076038 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.336677 8.722106 3.130620 4.811773 7 N 5.930799 4.755722 6.548571 2.772506 1.351440 8 N 7.156605 5.002027 6.401235 4.786119 2.189804 9 N 9.352697 12.862525 15.805348 9.564612 11.110827 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672706 2.969938 6.386118 2.407769 1.449832 13 C 5.017682 2.372193 4.139043 2.420109 2.919234 14 C 3.916131 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980050 4.400988 5.660015 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661237 21 C 5.959393 3.843697 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140565 5.872933 23 C 7.497777 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618790 25 C 7.072933 5.395927 6.623954 4.017273 2.090252 26 C 4.702434 8.717204 12.437722 6.551459 7.703898 27 C 4.977162 8.087430 11.095517 4.948490 6.753590 28 C 6.077531 9.996663 13.545176 7.479572 8.732948 29 C 6.294672 9.450557 12.318227 6.117489 7.903683 30 C 6.767082 10.331807 13.496284 7.297474 8.827107 31 C 8.191656 11.723303 14.757297 8.524125 10.067332 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596913 2.072905 34 H 3.416401 2.313886 6.347246 3.356052 2.059650 35 H 4.384919 4.944291 6.934452 2.537802 5.198534 36 H 4.784359 3.888799 5.444045 3.110440 5.176052 37 H 3.821332 4.585814 7.064994 3.851770 5.940621 38 H 5.208344 4.606878 6.390254 0.977354 2.436897 39 H 6.469739 4.494320 4.497749 2.325147 3.851489 40 H 6.938209 2.570359 2.609892 5.841444 5.229013 41 H 8.360960 5.195103 2.599133 4.755742 5.453939 42 H 5.866916 3.475091 6.139303 4.881645 2.131622 43 H 2.446121 6.819317 11.113511 6.186141 6.699482 44 H 8.006099 6.396810 7.120201 4.610773 3.131544 45 H 4.433170 8.677579 12.667190 7.033044 7.910477 46 H 4.909698 7.483601 10.182648 4.049312 6.146529 47 H 6.775567 10.845080 14.532609 8.508756 9.613706 48 H 7.118541 9.938454 12.445905 6.288265 8.242727 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613532 10.717212 12.703880 0.000000 10 C 3.235756 2.974540 4.501497 10.398817 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587856 2.428952 3.609079 10.453246 1.547258 13 C 4.676121 3.424844 4.416672 11.841354 1.535096 14 C 3.026083 5.383556 7.029981 10.099541 2.553912 15 C 1.299024 4.887168 6.495370 8.873518 2.558837 16 C 5.525185 4.317747 4.702921 12.939626 2.577687 17 C 5.504700 3.703669 4.731846 12.236839 2.548755 18 C 1.377609 5.989347 7.754167 6.865815 4.444594 19 C 6.855666 5.240294 5.255606 14.236360 3.867901 20 C 6.839785 4.733220 5.278860 13.589970 3.844841 21 C 6.058002 2.198941 1.324467 12.295968 3.606674 22 C 2.315168 6.471085 7.940682 7.774631 4.816466 23 C 7.399786 5.388333 5.502389 14.509173 4.332998 24 C 2.454814 6.710189 8.605038 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752110 4.127460 26 C 3.746091 7.844296 9.621110 4.833156 6.830111 27 C 2.830746 6.577491 8.655373 4.833741 5.641627 28 C 4.880645 8.714344 10.557685 3.511186 7.934392 29 C 4.216398 7.588635 9.681881 3.511445 6.933060 30 C 5.073933 8.604420 10.590328 2.591977 7.984418 31 C 6.468494 9.740296 11.731503 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480686 2.160943 34 H 4.072868 3.303541 3.919839 11.137290 2.194398 35 H 2.799426 5.293258 7.178469 9.319617 2.833946 36 H 4.064484 5.510465 6.986895 11.066671 2.768327 37 H 3.257150 6.387247 7.988576 10.134807 3.502390 38 H 3.792940 1.917715 4.052219 9.744456 1.934181 39 H 5.279600 3.545944 4.959970 11.538136 2.710545 40 H 7.586465 6.078229 5.814311 15.074061 4.730549 41 H 7.581752 5.306507 5.862131 14.000313 4.714282 42 H 6.411556 3.228129 2.153177 12.902049 4.016854 43 H 3.359285 7.332868 8.684295 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911986 4.961053 45 H 4.111185 8.215558 9.827931 5.633539 7.108141 46 H 2.449406 5.889009 8.048786 5.652403 4.881230 47 H 5.847214 9.637220 11.398276 3.494347 8.904621 48 H 4.844643 7.766096 9.922966 3.495020 7.271889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175806 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.586001 6.197331 4.757809 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689099 8.337994 6.625878 4.732209 27 C 5.223851 5.876574 7.086681 5.359273 4.123779 28 C 7.366347 7.826517 9.445901 7.697989 5.979922 29 C 6.586735 7.141797 8.356874 6.633983 5.509476 30 C 7.548958 8.030023 9.459890 7.706669 6.310241 31 C 8.923369 9.354401 10.760399 9.011877 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828875 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653877 4.951695 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103206 2.873569 3.943554 6.408210 5.626152 43 H 4.947983 5.465553 7.199427 5.796770 3.498558 44 H 6.490816 4.462014 5.036973 7.289490 6.982583 45 H 6.362577 6.835722 8.595098 6.947563 4.863984 46 H 4.570926 5.312949 6.256292 4.578628 3.716674 47 H 8.305852 8.711145 10.422629 8.681121 6.876337 48 H 7.049105 7.595905 8.616006 6.950704 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309092 6.827693 4.543821 4.997727 22 C 6.662663 7.301194 1.373789 8.015531 8.567312 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912273 4.342232 7.250691 5.585241 5.076683 26 C 9.127139 9.158314 2.511244 10.494089 10.524988 27 C 8.141417 7.607223 2.482763 9.440172 8.975454 28 C 10.326676 10.156577 3.780619 11.685548 11.535634 29 C 9.462885 8.776578 3.762792 10.744839 10.134632 30 C 10.483243 9.991339 4.273867 11.805491 11.364375 31 C 11.829920 11.210457 5.702423 13.137643 12.573648 32 H 2.737813 3.858763 4.307634 3.969726 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749150 34 H 2.893265 4.122092 4.798440 4.169407 5.116613 35 H 4.551064 3.846277 4.098306 5.569254 4.994402 36 H 3.348164 3.009695 5.347768 4.130162 3.848999 37 H 4.528226 4.636796 4.296988 5.490218 5.579937 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803158 7.102588 4.405541 5.371462 43 H 7.581448 8.341015 2.220576 8.923362 9.593660 44 H 5.798580 4.892437 7.953251 6.368217 5.533499 45 H 9.240346 9.540998 2.745890 10.611619 10.883476 46 H 7.391773 6.661197 2.670873 8.643278 8.014860 47 H 11.250942 11.180294 4.655777 12.619530 12.558985 48 H 9.811049 8.868311 4.630101 11.037126 10.191562 21 22 23 24 25 21 C 0.000000 22 C 6.876720 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823408 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632893 7.946822 0.000000 26 C 8.830271 3.025629 11.106187 1.403779 9.024827 27 C 8.032788 3.778117 9.783931 1.403216 7.807721 28 C 9.876320 4.409612 12.213753 2.425954 9.857750 29 C 9.167357 4.960031 11.019364 2.426836 8.751862 30 C 10.034433 5.219198 12.180146 2.803776 9.737809 31 C 11.263284 6.624127 13.451887 4.232350 10.817607 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824902 6.132039 4.663775 3.871284 34 H 2.646807 4.614916 5.108096 6.065295 4.137732 35 H 6.410598 4.871276 5.727705 4.901454 6.527716 36 H 6.153626 5.781505 4.316251 6.398549 6.582296 37 H 7.009710 4.634056 5.932965 5.355662 7.593195 38 H 3.677147 5.671177 5.124533 5.635064 3.138956 39 H 4.687797 7.285978 3.372928 7.434838 4.276841 40 H 5.058139 8.515190 2.162733 9.989959 6.336344 41 H 5.779371 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945177 5.175753 8.213047 3.150613 43 H 7.615011 1.080595 9.826189 2.948847 8.471503 44 H 3.136743 8.480616 6.223381 8.508381 1.081491 45 H 8.948902 2.727891 11.342896 2.165832 9.369514 46 H 7.466609 4.044490 8.888268 2.147339 7.141070 47 H 10.706422 5.068265 13.198821 3.408811 10.746647 48 H 9.521974 5.902192 11.179433 3.409985 8.886655 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078490 7.520830 8.394508 33 H 5.709026 5.019858 6.821936 6.254525 7.062792 34 H 7.066333 6.557707 8.293681 7.863554 8.651875 35 H 6.254981 4.669794 7.192690 5.859600 7.028240 36 H 7.706550 6.350956 8.763819 7.593411 8.719448 37 H 6.541191 5.516499 7.632876 6.771350 7.738063 38 H 6.935140 5.328709 7.797757 6.404007 7.570774 39 H 8.812859 7.053844 9.703383 8.130866 9.404691 40 H 11.149487 10.261813 12.389683 11.593925 12.599073 41 H 11.223929 9.516629 12.161608 10.598244 11.881834 42 H 9.152619 8.580133 10.278465 9.770415 10.565461 43 H 2.917214 4.325200 4.254249 5.325423 5.300694 44 H 9.583820 8.221487 10.304620 9.045137 10.061198 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382561 3.251912 0.000000 34 H 10.015037 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045710 2.473871 4.854808 4.877635 1.774132 38 H 8.740626 4.034336 2.600975 3.460923 3.492643 39 H 10.555164 4.319270 4.530194 4.581159 3.546194 40 H 13.957907 4.494146 6.149626 4.650795 6.438286 41 H 13.028260 5.806230 6.602099 6.116076 5.556465 42 H 11.840136 4.914939 3.580347 2.546723 6.846333 43 H 6.635011 5.143131 4.667259 5.397771 5.926845 44 H 11.044439 6.969116 4.766331 5.189954 7.122255 45 H 4.580837 6.844874 5.868329 7.052363 6.736042 46 H 4.596569 5.573804 4.582317 6.085370 3.783646 47 H 2.676179 8.956405 7.685824 9.113626 8.221442 48 H 2.676178 8.048919 6.775315 8.409812 6.060329 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931374 6.132859 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300572 42 H 6.420188 7.187040 4.508451 5.357785 4.701602 43 H 6.815402 5.592367 6.667636 8.347286 9.354831 44 H 7.266328 8.338926 3.662989 4.661169 7.154571 45 H 8.031565 6.781773 7.433687 9.307566 11.178289 46 H 5.501297 4.870215 4.465252 6.052543 9.516676 47 H 9.757898 8.562234 8.810793 10.753835 13.285726 48 H 7.826677 7.162497 6.520186 8.117426 11.943660 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610409 0.000000 44 H 5.807192 4.167815 9.291432 0.000000 45 H 11.654948 9.149084 2.249734 10.010250 0.000000 46 H 8.508110 8.074496 4.798808 7.531612 4.298448 47 H 13.207342 11.061501 4.700640 11.199072 2.451514 48 H 10.550378 10.211689 6.348172 9.065114 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118879595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2475 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000507 -0.000003167 -0.000002127 2 9 0.000000299 -0.000002317 -0.000000763 3 9 -0.000000202 0.000001405 -0.000000225 4 8 -0.000000221 0.000001478 0.000000611 5 7 -0.000000036 -0.000000940 0.000003047 6 7 0.000000029 -0.000000217 -0.000001350 7 7 -0.000000179 0.000000372 0.000003760 8 7 -0.000000008 -0.000001114 0.000005370 9 7 -0.000000298 0.000002429 -0.000000019 10 6 -0.000000059 -0.000000007 0.000000096 11 6 0.000000080 -0.000000328 -0.000001700 12 6 0.000000121 -0.000001395 0.000001348 13 6 -0.000000053 0.000000423 -0.000000002 14 6 -0.000000019 0.000001132 -0.000002835 15 6 0.000000166 -0.000001095 -0.000001678 16 6 0.000000145 -0.000000773 -0.000000454 17 6 -0.000000201 0.000001974 0.000000408 18 6 0.000000257 -0.000001248 -0.000001472 19 6 0.000000064 -0.000000486 -0.000000508 20 6 -0.000000296 0.000002352 0.000000261 21 6 0.000000046 -0.000001967 0.000003822 22 6 0.000000386 -0.000002777 -0.000001860 23 6 -0.000000092 0.000001103 -0.000000100 24 6 0.000000085 -0.000000438 -0.000001173 25 6 -0.000000241 0.000000236 0.000005016 26 6 0.000000172 -0.000001359 -0.000001304 27 6 -0.000000076 0.000001234 -0.000000743 28 6 0.000000135 -0.000000583 -0.000001045 29 6 -0.000000194 0.000001953 -0.000000445 30 6 -0.000000117 0.000001053 -0.000000567 31 6 -0.000000233 0.000001820 -0.000000263 32 1 0.000000251 -0.000001355 -0.000002138 33 1 0.000000121 -0.000001485 0.000001436 34 1 0.000000276 -0.000002495 0.000000896 35 1 -0.000000158 0.000002062 -0.000002452 36 1 -0.000000078 0.000001575 -0.000002909 37 1 0.000000077 0.000000720 -0.000004107 38 1 -0.000000236 0.000001557 0.000001757 39 1 -0.000000392 0.000002941 0.000000640 40 1 0.000000208 -0.000001456 -0.000000819 41 1 -0.000000447 0.000003573 0.000000531 42 1 0.000000264 -0.000003027 0.000003409 43 1 0.000000526 -0.000003805 -0.000001990 44 1 -0.000000377 0.000001210 0.000006071 45 1 0.000000401 -0.000002621 -0.000001586 46 1 -0.000000209 0.000001915 -0.000000651 47 1 0.000000195 -0.000001322 -0.000001083 48 1 -0.000000391 0.000003258 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 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= -4.55D-13 DEPred=-7.49D-12 R= 6.07D-02 Trust test= 6.07D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.42084551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28037 0.71963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.501127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714665 2.562758 2 9 0 -3.569175 -1.142510 1.732026 3 9 0 -7.010379 -1.112135 -1.438035 4 8 0 -0.873535 0.290058 -1.258580 5 7 0 -2.130554 2.040722 0.730546 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823199 2.743063 -0.382396 8 7 0 -3.484579 3.761607 0.750833 9 7 0 8.660752 0.930123 -1.670608 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256226 12 6 0 -1.438028 0.801601 1.025501 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513838 -0.940638 15 6 0 0.478389 -1.383429 0.866272 16 6 0 -3.968976 -0.907370 0.461946 17 6 0 -3.519362 -0.242655 -1.770085 18 6 0 2.652131 -0.968644 1.055300 19 6 0 -5.304182 -1.134729 0.170915 20 6 0 -4.851017 -0.456754 -2.113539 21 6 0 -3.121973 2.659734 1.390055 22 6 0 2.404190 -1.316171 2.361075 23 6 0 -5.722442 -0.899766 -1.130610 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665496 3.762674 -0.326749 26 6 0 5.113887 -0.523085 1.273426 27 6 0 4.033622 -0.211633 -0.863692 28 6 0 6.325802 -0.139698 0.723534 29 6 0 5.240591 0.173385 -1.425476 30 6 0 6.396678 0.211798 -0.633149 31 6 0 7.644514 0.607691 -1.204988 32 1 0 -1.527091 -2.012023 1.021018 33 1 0 -0.380018 1.026585 1.182306 34 1 0 -1.859192 0.401376 1.947536 35 1 0 -0.152173 -2.100699 -1.710642 36 1 0 -1.796859 -2.678085 -1.370172 37 1 0 -0.403986 -3.479852 -0.623411 38 1 0 -1.072145 1.245335 -1.315329 39 1 0 -2.815608 0.095421 -2.522217 40 1 0 -5.989094 -1.482405 0.935024 41 1 0 -5.210903 -0.286368 -3.121925 42 1 0 -3.535379 2.283109 2.315325 43 1 0 3.087302 -1.361160 3.197149 44 1 0 -2.679781 4.528952 -1.089793 45 1 0 5.081121 -0.792699 2.323749 46 1 0 3.135068 -0.242886 -1.469302 47 1 0 7.219531 -0.111074 1.337589 48 1 0 5.294167 0.445138 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811783 7 N 5.930786 4.755722 6.548569 2.772507 1.351440 8 N 7.156590 5.002026 6.401232 4.786120 2.189804 9 N 9.352697 12.862536 15.805356 9.564626 11.110862 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919234 14 C 3.916137 4.081969 6.380810 2.822689 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660019 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111039 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140560 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200955 6.618803 25 C 7.072919 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437718 6.551448 7.703878 27 C 4.977163 8.087447 11.095528 4.948517 6.753648 28 C 6.077530 9.996662 13.545174 7.479566 8.732939 29 C 6.294672 9.450575 12.318238 6.117516 7.903743 30 C 6.767082 10.331816 13.496289 7.297485 8.827135 31 C 8.191656 11.723313 14.757304 8.524138 10.067364 32 H 2.767174 2.330598 6.076445 3.305038 4.107710 33 H 3.271143 3.895880 7.443252 2.596913 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934448 2.537803 5.198535 36 H 4.784363 3.888795 5.444042 3.110442 5.176051 37 H 3.821342 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186135 6.699474 44 H 8.006085 6.396809 7.120198 4.610774 3.131544 45 H 4.433168 8.677564 12.667180 7.033020 7.910425 46 H 4.909700 7.483628 10.182665 4.049362 6.146623 47 H 6.775565 10.845073 14.532603 8.508743 9.613678 48 H 7.118542 9.938480 12.445923 6.288306 8.242813 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717252 12.703926 0.000000 10 C 3.235760 2.974540 4.501496 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587865 2.428952 3.609079 10.453271 1.547258 13 C 4.676124 3.424843 4.416670 11.841365 1.535096 14 C 3.026079 5.383557 7.029980 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317746 4.702919 12.939637 2.577686 17 C 5.504702 3.703668 4.731844 12.236849 2.548755 18 C 1.377609 5.989350 7.754172 6.865815 4.444595 19 C 6.855668 5.240293 5.255604 14.236370 3.867901 20 C 6.839786 4.733219 5.278858 13.589979 3.844841 21 C 6.058012 2.198941 1.324467 12.296009 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388332 5.502386 14.509182 4.332998 24 C 2.454814 6.710202 8.605053 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752157 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830103 27 C 2.830747 6.577555 8.655442 4.833741 5.641651 28 C 4.880646 8.714334 10.557675 3.511186 7.934388 29 C 4.216399 7.588702 9.681955 3.511445 6.933083 30 C 5.073935 8.604450 10.590363 2.591977 7.984429 31 C 6.468496 9.740332 11.731544 1.163402 9.303310 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480715 2.160943 34 H 4.072876 3.303541 3.919839 11.137314 2.194398 35 H 2.799423 5.293260 7.178469 9.319611 2.833946 36 H 4.064481 5.510466 6.986894 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134790 3.502390 38 H 3.792946 1.917716 4.052220 9.744479 1.934181 39 H 5.279601 3.545943 4.959969 11.538146 2.710545 40 H 7.586467 6.078228 5.814308 15.074070 4.730549 41 H 7.581752 5.306506 5.862128 14.000321 4.714281 42 H 6.411565 3.228129 2.153178 12.902087 4.016854 43 H 3.359285 7.332859 8.684286 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912036 4.961053 45 H 4.111186 8.215502 9.827868 5.633539 7.108121 46 H 2.449407 5.889115 8.048894 5.652403 4.881270 47 H 5.847215 9.637190 11.398242 3.494347 8.904610 48 H 4.844644 7.766196 9.923074 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942829 5.583220 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689084 8.337987 6.625888 4.732209 27 C 5.223852 5.876619 7.086700 5.359253 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141841 8.356893 6.633964 5.509478 30 C 7.548959 8.030044 9.459899 7.706663 6.310242 31 C 8.923371 9.354424 10.760410 9.011870 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943552 6.408208 5.626152 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835682 8.595081 6.947584 4.863984 46 H 4.570928 5.313022 6.256322 4.578591 3.716676 47 H 8.305853 8.711125 10.422621 8.681134 6.876337 48 H 7.049106 7.595969 8.616034 6.950675 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827698 4.543819 4.997725 22 C 6.662662 7.301191 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177970 25 C 4.912271 4.342230 7.250695 5.585239 5.076681 26 C 9.127134 9.158307 2.511244 10.494084 10.524982 27 C 8.141434 7.607239 2.482764 9.440186 8.975467 28 C 10.326674 10.156573 3.780618 11.685547 11.535631 29 C 9.462903 8.776595 3.762792 10.744853 10.134647 30 C 10.483251 9.991346 4.273867 11.805498 11.364381 31 C 11.829930 11.210466 5.702423 13.137651 12.573655 32 H 2.737813 3.858765 4.307634 3.969727 4.826261 33 H 4.140015 4.492557 3.631941 5.471890 5.749149 34 H 2.893265 4.122093 4.798444 4.169408 5.116613 35 H 4.551061 3.846274 4.098306 5.569251 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102594 4.405539 5.371460 43 H 7.581447 8.341012 2.220576 8.923361 9.593658 44 H 5.798579 4.892435 7.953255 6.368214 5.533496 45 H 9.240332 9.540982 2.745890 10.611607 10.883462 46 H 7.391800 6.661224 2.670874 8.643300 8.014882 47 H 11.250935 11.180285 4.655777 12.619524 12.558977 48 H 9.811074 8.868337 4.630101 11.037148 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823422 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946837 0.000000 26 C 8.830251 3.025628 11.106183 1.403779 9.024804 27 C 8.032849 3.778118 9.783944 1.403216 7.807791 28 C 9.876311 4.409611 12.213751 2.425955 9.857740 29 C 9.167422 4.960032 11.019378 2.426836 8.751937 30 C 10.034464 5.219198 12.180152 2.803776 9.737843 31 C 11.263320 6.624126 13.451895 4.232350 10.817649 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663788 3.871283 34 H 2.646806 4.614911 5.108096 6.065305 4.137732 35 H 6.410597 4.871279 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634062 5.932964 5.355655 7.593195 38 H 3.677148 5.671170 5.124532 5.635070 3.138957 39 H 4.687796 7.285975 3.372928 7.434839 4.276839 40 H 5.058137 8.515190 2.162733 9.989963 6.336342 41 H 5.779369 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945170 5.175751 8.213061 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471494 44 H 3.136743 8.480608 6.223378 8.508395 1.081491 45 H 8.948845 2.727888 11.342884 2.165832 9.369452 46 H 7.466705 4.044491 8.888289 2.147339 7.141182 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522068 5.902193 11.179454 3.409985 8.886767 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019912 6.821929 6.254577 7.062816 34 H 7.066320 6.557746 8.293676 7.863594 8.651893 35 H 6.254992 4.669773 7.192697 5.859581 7.028235 36 H 7.706559 6.350939 8.763825 7.593395 8.719443 37 H 6.541207 5.516462 7.632885 6.771314 7.738049 38 H 6.935125 5.328752 7.797749 6.404050 7.570792 39 H 8.812851 7.053860 9.703378 8.130884 9.404698 40 H 11.149484 10.261826 12.389682 11.593939 12.599080 41 H 11.223922 9.516640 12.161604 10.598257 11.881839 42 H 9.152600 8.580190 10.278457 9.770475 10.565490 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583795 8.221560 10.304609 9.045217 10.061235 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382587 3.251911 0.000000 34 H 10.015059 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740648 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530194 4.581160 3.546193 40 H 13.957916 4.494147 6.149626 4.650795 6.438282 41 H 13.028267 5.806232 6.602098 6.116077 5.556461 42 H 11.840171 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397765 5.926849 44 H 11.044484 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868282 7.052325 6.736064 46 H 4.596569 5.573802 4.582403 6.085432 3.783605 47 H 2.676179 8.956407 7.685801 9.113608 8.221456 48 H 2.676178 8.048918 6.775388 8.409867 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412166 0.000000 40 H 4.931370 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667629 8.347282 9.354831 44 H 7.266329 8.338927 3.662991 4.661168 7.154568 45 H 8.031585 6.781810 7.433650 9.307550 11.178278 46 H 5.501266 4.870152 4.465328 6.052572 9.516697 47 H 9.757910 8.562254 8.810773 10.753825 13.285720 48 H 7.826652 7.162445 6.520251 8.117454 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807189 4.167815 9.291422 0.000000 45 H 11.654934 9.149030 2.249730 10.010186 0.000000 46 H 8.508130 8.074585 4.798810 7.531728 4.298448 47 H 13.207334 11.061472 4.700637 11.199036 2.451514 48 H 10.550398 10.211776 6.348172 9.065235 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114905599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3074 374. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000454 -0.000003127 -0.000002170 2 9 0.000000289 -0.000002313 -0.000000794 3 9 -0.000000196 0.000001405 -0.000000219 4 8 -0.000000211 0.000001474 0.000000595 5 7 0.000000086 -0.000001032 0.000002913 6 7 0.000000036 -0.000000244 -0.000001344 7 7 -0.000000249 0.000000328 0.000003830 8 7 -0.000000056 -0.000001040 0.000005169 9 7 -0.000000319 0.000002438 -0.000000015 10 6 -0.000000016 0.000000023 0.000000136 11 6 0.000000096 -0.000000341 -0.000001656 12 6 0.000000101 -0.000001328 0.000001327 13 6 -0.000000070 0.000000422 -0.000000056 14 6 -0.000000022 0.000001087 -0.000002848 15 6 0.000000174 -0.000001093 -0.000001642 16 6 0.000000128 -0.000000791 -0.000000367 17 6 -0.000000215 0.000001981 0.000000385 18 6 0.000000203 -0.000001197 -0.000001462 19 6 0.000000091 -0.000000481 -0.000000486 20 6 -0.000000317 0.000002342 0.000000269 21 6 0.000000119 -0.000001951 0.000003854 22 6 0.000000425 -0.000002827 -0.000001841 23 6 -0.000000093 0.000001113 -0.000000151 24 6 0.000000109 -0.000000446 -0.000001154 25 6 -0.000000248 0.000000270 0.000005160 26 6 0.000000243 -0.000001352 -0.000001308 27 6 -0.000000105 0.000001251 -0.000000779 28 6 0.000000098 -0.000000631 -0.000000996 29 6 -0.000000226 0.000001979 -0.000000439 30 6 -0.000000110 0.000001053 -0.000000554 31 6 -0.000000188 0.000001816 -0.000000279 32 1 0.000000265 -0.000001351 -0.000002144 33 1 0.000000105 -0.000001490 0.000001436 34 1 0.000000271 -0.000002498 0.000000883 35 1 -0.000000152 0.000002072 -0.000002457 36 1 -0.000000077 0.000001575 -0.000002912 37 1 0.000000070 0.000000724 -0.000004111 38 1 -0.000000247 0.000001554 0.000001776 39 1 -0.000000380 0.000002940 0.000000649 40 1 0.000000204 -0.000001457 -0.000000814 41 1 -0.000000450 0.000003570 0.000000530 42 1 0.000000224 -0.000003039 0.000003476 43 1 0.000000541 -0.000003810 -0.000002003 44 1 -0.000000379 0.000001190 0.000006081 45 1 0.000000394 -0.000002648 -0.000001601 46 1 -0.000000208 0.000001937 -0.000000648 47 1 0.000000199 -0.000001337 -0.000001093 48 1 -0.000000394 0.000003278 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 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 0.000000020 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= 6.00D-11 DEPred=-1.50D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.76102969D-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: 0.55455 0.44545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 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-0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.263808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714680 2.562758 2 9 0 -3.569174 -1.142499 1.732031 3 9 0 -7.010383 -1.112129 -1.438024 4 8 0 -0.873535 0.290045 -1.258586 5 7 0 -2.130543 2.040723 0.730534 6 7 0 1.550232 -1.017786 0.229945 7 7 0 -1.823190 2.743056 -0.382413 8 7 0 -3.484561 3.761613 0.750817 9 7 0 8.660741 0.930155 -1.670599 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562354 0.256228 12 6 0 -1.438021 0.801600 1.025494 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513848 -0.940633 15 6 0 0.478387 -1.383436 0.866274 16 6 0 -3.968977 -0.907364 0.461951 17 6 0 -3.519364 -0.242663 -1.770085 18 6 0 2.652129 -0.968651 1.055302 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851020 -0.456759 -2.113535 21 6 0 -3.121957 2.659742 1.390044 22 6 0 2.404190 -1.316184 2.361076 23 6 0 -5.722444 -0.899763 -1.130602 24 6 0 3.948812 -0.565556 0.491508 25 6 0 -2.665482 3.762671 -0.326768 26 6 0 5.113889 -0.523110 1.273422 27 6 0 4.033612 -0.211602 -0.863681 28 6 0 6.325802 -0.139716 0.723531 29 6 0 5.240579 0.173424 -1.425464 30 6 0 6.396671 0.211814 -0.633143 31 6 0 7.644505 0.607715 -1.204981 32 1 0 -1.527095 -2.012024 1.021022 33 1 0 -0.380010 1.026581 1.182295 34 1 0 -1.859184 0.401380 1.947531 35 1 0 -0.152176 -2.100713 -1.710639 36 1 0 -1.796864 -2.678093 -1.370167 37 1 0 -0.403993 -3.479862 -0.623403 38 1 0 -1.072143 1.245322 -1.315340 39 1 0 -2.815610 0.095406 -2.522219 40 1 0 -5.989095 -1.482390 0.935035 41 1 0 -5.210907 -0.286377 -3.121922 42 1 0 -3.535361 2.283124 2.315318 43 1 0 3.087302 -1.361175 3.197149 44 1 0 -2.679767 4.528945 -1.089816 45 1 0 5.081129 -0.792752 2.323739 46 1 0 3.135053 -0.242837 -1.469286 47 1 0 7.219535 -0.111111 1.337581 48 1 0 5.294149 0.445203 -2.474369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273459 6.297555 0.000000 5 N 5.076034 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755720 6.548568 2.772506 1.351440 8 N 7.156600 5.002025 6.401235 4.786120 2.189804 9 N 9.352697 12.862527 15.805352 9.564617 11.110833 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672702 2.969938 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081974 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868686 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140564 5.872928 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141176 5.200953 6.618790 25 C 7.072929 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437719 6.551452 7.703879 27 C 4.977163 8.087437 11.095524 4.948503 6.753613 28 C 6.077531 9.996659 13.545174 7.479567 8.732933 29 C 6.294672 9.450565 12.318234 6.117502 7.903706 30 C 6.767082 10.331809 13.496287 7.297478 8.827111 31 C 8.191656 11.723305 14.757301 8.524129 10.067338 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271154 3.895881 7.443252 2.596913 2.072905 34 H 3.416395 2.313886 6.347248 3.356053 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784360 3.888800 5.444046 3.110439 5.176052 37 H 3.821334 4.585816 7.064996 3.851769 5.940621 38 H 5.208343 4.606878 6.390252 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755741 5.453939 42 H 5.866909 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699477 44 H 8.006096 6.396807 7.120197 4.610773 3.131544 45 H 4.433169 8.677568 12.667184 7.033031 7.910442 46 H 4.909699 7.483615 10.182658 4.049337 6.146573 47 H 6.775566 10.845073 14.532605 8.508748 9.613681 48 H 7.118542 9.938466 12.445916 6.288285 8.242763 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717222 12.703888 0.000000 10 C 3.235756 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453250 1.547258 13 C 4.676122 3.424842 4.416672 11.841358 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317745 4.702920 12.939630 2.577687 17 C 5.504701 3.703667 4.731848 12.236844 2.548754 18 C 1.377609 5.989347 7.754165 6.865815 4.444593 19 C 6.855667 5.240291 5.255605 14.236363 3.867901 20 C 6.839786 4.733218 5.278862 13.589974 3.844840 21 C 6.058002 2.198941 1.324467 12.295974 3.606674 22 C 2.315168 6.471082 7.940676 7.774630 4.816464 23 C 7.399786 5.388330 5.502389 14.509177 4.332998 24 C 2.454814 6.710191 8.605037 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752121 4.127460 26 C 3.746091 7.844278 9.621087 4.833156 6.830105 27 C 2.830747 6.577519 8.655401 4.833741 5.641638 28 C 4.880646 8.714331 10.557667 3.511186 7.934387 29 C 4.216399 7.588662 9.681909 3.511445 6.933070 30 C 5.073934 8.604427 10.590333 2.591977 7.984421 31 C 6.468495 9.740305 11.731510 1.163402 9.303301 32 H 3.329302 4.966698 6.102424 10.940440 2.143387 33 H 2.968542 2.734478 4.159905 9.480690 2.160943 34 H 4.072867 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792942 1.917716 4.052220 9.744463 1.934181 39 H 5.279600 3.545944 4.959973 11.538141 2.710545 40 H 7.586465 6.078225 5.814309 15.074064 4.730549 41 H 7.581752 5.306505 5.862133 14.000317 4.714281 42 H 6.411555 3.228129 2.153178 12.902052 4.016855 43 H 3.359286 7.332865 8.684289 7.746508 5.836394 44 H 7.099358 2.103221 2.150446 11.911999 4.961052 45 H 4.111186 8.215523 9.827887 5.633539 7.108128 46 H 2.449406 5.889060 8.048837 5.652403 4.881250 47 H 5.847215 9.637196 11.398244 3.494347 8.904612 48 H 4.844644 7.766140 9.923011 3.495020 7.271904 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689084 8.337989 6.625886 4.732209 27 C 5.223852 5.876591 7.086690 5.359265 4.123780 28 C 7.366348 7.826506 9.445898 7.697996 5.979922 29 C 6.586736 7.141813 8.356883 6.633976 5.509477 30 C 7.548959 8.030026 9.459893 7.706669 6.310242 31 C 8.923370 9.354404 10.760403 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835694 8.595087 6.947577 4.863984 46 H 4.570928 5.312982 6.256308 4.578610 3.716676 47 H 8.305853 8.711126 10.422622 8.681131 6.876337 48 H 7.049106 7.595931 8.616020 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827690 4.543822 4.997730 22 C 6.662661 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276026 9.177969 25 C 4.912270 4.342231 7.250690 5.585238 5.076682 26 C 9.127135 9.158309 2.511244 10.494085 10.524984 27 C 8.141425 7.607231 2.482764 9.440179 8.975461 28 C 10.326673 10.156574 3.780619 11.685545 11.535632 29 C 9.462893 8.776587 3.762792 10.744846 10.134640 30 C 10.483245 9.991342 4.273867 11.805493 11.364378 31 C 11.829923 11.210461 5.702423 13.137646 12.573651 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631934 5.471891 5.749150 34 H 2.893266 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803162 7.102584 4.405544 5.371466 43 H 7.581446 8.341013 2.220576 8.923360 9.593658 44 H 5.798577 4.892436 7.953251 6.368213 5.533496 45 H 9.240336 9.540988 2.745890 10.611611 10.883468 46 H 7.391787 6.661212 2.670874 8.643290 8.014872 47 H 11.250935 11.180288 4.655777 12.619525 12.558980 48 H 9.811061 8.868325 4.630101 11.037137 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823406 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946824 0.000000 26 C 8.830250 3.025628 11.106184 1.403779 9.024807 27 C 8.032811 3.778118 9.783938 1.403216 7.807751 28 C 9.876302 4.409611 12.213751 2.425955 9.857735 29 C 9.167381 4.960032 11.019372 2.426836 8.751893 30 C 10.034436 5.219198 12.180149 2.803776 9.737816 31 C 11.263288 6.624126 13.451890 4.232350 10.817617 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824898 6.132039 4.663774 3.871284 34 H 2.646806 4.614911 5.108097 6.065293 4.137732 35 H 6.410598 4.871278 5.727706 4.901455 6.527716 36 H 6.153627 5.781507 4.316252 6.398550 6.582296 37 H 7.009710 4.634059 5.932966 5.355662 7.593195 38 H 3.677149 5.671176 5.124531 5.635066 3.138957 39 H 4.687800 7.285977 3.372928 7.434838 4.276841 40 H 5.058139 8.515189 2.162733 9.989960 6.336340 41 H 5.779374 9.439992 2.145523 9.850648 5.539572 42 H 1.081145 6.945169 5.175757 8.213045 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471500 44 H 3.136743 8.480613 6.223376 8.508383 1.081491 45 H 8.948862 2.727890 11.342889 2.165832 9.369474 46 H 7.466653 4.044491 8.888280 2.147339 7.141124 47 H 10.706393 5.068263 13.198816 3.408811 10.746619 48 H 9.522012 5.902193 11.179445 3.409985 8.886704 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709008 5.019878 6.821922 6.254543 7.062795 34 H 7.066318 6.557721 8.293669 7.863567 8.651876 35 H 6.254989 4.669786 7.192697 5.859593 7.028241 36 H 7.706557 6.350949 8.763825 7.593406 8.719448 37 H 6.541204 5.516484 7.632886 6.771336 7.738061 38 H 6.935130 5.328729 7.797750 6.404026 7.570780 39 H 8.812854 7.053853 9.703380 8.130875 9.404694 40 H 11.149483 10.261819 12.389681 11.593932 12.599076 41 H 11.223925 9.516636 12.161606 10.598251 11.881837 42 H 9.152596 8.580154 10.278447 9.770435 10.565463 43 H 2.917213 4.325201 4.254248 5.325424 5.300693 44 H 9.583800 8.221519 10.304605 9.045170 10.061207 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251913 0.000000 34 H 10.015039 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045708 2.473871 4.854807 4.877635 1.774132 38 H 8.740633 4.034336 2.600976 3.460924 3.492642 39 H 10.555168 4.319269 4.530194 4.581161 3.546193 40 H 13.957910 4.494147 6.149627 4.650796 6.438287 41 H 13.028264 5.806230 6.602099 6.116078 5.556463 42 H 11.840139 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667255 5.397765 5.926847 44 H 11.044451 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844876 5.868297 7.052335 6.736056 46 H 4.596569 5.573803 4.582355 6.085397 3.783627 47 H 2.676179 8.956406 7.685802 9.113607 8.221453 48 H 2.676178 8.048919 6.775344 8.409833 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701604 43 H 6.815404 5.592369 6.667635 8.347285 9.354830 44 H 7.266327 8.338926 3.662990 4.661169 7.154566 45 H 8.031578 6.781797 7.433666 9.307557 11.178281 46 H 5.501282 4.870185 4.465290 6.052559 9.516687 47 H 9.757907 8.562250 8.810779 10.753829 13.285720 48 H 7.826667 7.162474 6.520216 8.117441 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807190 4.167815 9.291429 0.000000 45 H 11.654940 9.149043 2.249732 10.010211 0.000000 46 H 8.508122 8.074536 4.798809 7.531669 4.298448 47 H 13.207338 11.061470 4.700638 11.199043 2.451514 48 H 10.550390 10.211724 6.348172 9.065168 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118271432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3209 2890. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000456 -0.000003141 -0.000002056 2 9 0.000000325 -0.000002324 -0.000000764 3 9 -0.000000161 0.000001415 -0.000000213 4 8 -0.000000179 0.000001495 0.000000615 5 7 -0.000000055 -0.000001024 0.000002991 6 7 0.000000121 -0.000000256 -0.000001360 7 7 -0.000000124 0.000000364 0.000003700 8 7 -0.000000060 -0.000001185 0.000005284 9 7 -0.000000334 0.000002419 -0.000000006 10 6 -0.000000020 0.000000095 0.000000050 11 6 0.000000111 -0.000000406 -0.000001682 12 6 0.000000125 -0.000001366 0.000001289 13 6 -0.000000062 0.000000414 0.000000045 14 6 -0.000000029 0.000001088 -0.000002858 15 6 0.000000215 -0.000001034 -0.000001670 16 6 0.000000113 -0.000000770 -0.000000434 17 6 -0.000000257 0.000001992 0.000000332 18 6 0.000000188 -0.000001169 -0.000001493 19 6 0.000000085 -0.000000486 -0.000000491 20 6 -0.000000286 0.000002349 0.000000268 21 6 0.000000060 -0.000001834 0.000003841 22 6 0.000000414 -0.000002816 -0.000001882 23 6 -0.000000138 0.000001083 -0.000000134 24 6 0.000000094 -0.000000444 -0.000001174 25 6 -0.000000254 0.000000286 0.000005159 26 6 0.000000136 -0.000001354 -0.000001289 27 6 -0.000000140 0.000001202 -0.000000683 28 6 0.000000104 -0.000000644 -0.000000858 29 6 -0.000000346 0.000001960 -0.000000517 30 6 -0.000000191 0.000001025 -0.000000548 31 6 0.000000042 0.000001900 -0.000000385 32 1 0.000000239 -0.000001356 -0.000002128 33 1 0.000000136 -0.000001499 0.000001434 34 1 0.000000265 -0.000002512 0.000000883 35 1 -0.000000158 0.000002072 -0.000002439 36 1 -0.000000077 0.000001575 -0.000002911 37 1 0.000000069 0.000000724 -0.000004102 38 1 -0.000000262 0.000001533 0.000001833 39 1 -0.000000386 0.000002946 0.000000655 40 1 0.000000208 -0.000001459 -0.000000822 41 1 -0.000000454 0.000003571 0.000000536 42 1 0.000000246 -0.000003035 0.000003419 43 1 0.000000528 -0.000003817 -0.000002019 44 1 -0.000000369 0.000001183 0.000006083 45 1 0.000000388 -0.000002622 -0.000001621 46 1 -0.000000192 0.000001918 -0.000000649 47 1 0.000000230 -0.000001310 -0.000001090 48 1 -0.000000364 0.000003256 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000030 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= -5.91D-12 DEPred=-6.26D-12 R= 9.44D-01 Trust test= 9.44D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.63233979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39926 0.60074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.077342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714671 2.562758 2 9 0 -3.569175 -1.142506 1.732028 3 9 0 -7.010381 -1.112133 -1.438031 4 8 0 -0.873535 0.290053 -1.258582 5 7 0 -2.130549 2.040722 0.730541 6 7 0 1.550233 -1.017784 0.229944 7 7 0 -1.823196 2.743060 -0.382403 8 7 0 -3.484572 3.761610 0.750826 9 7 0 8.660748 0.930136 -1.670604 10 6 0 -1.561270 -0.209897 -0.138844 11 6 0 -0.886743 -1.562350 0.256227 12 6 0 -1.438025 0.801600 1.025498 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805338 -2.513842 -0.940636 15 6 0 0.478389 -1.383432 0.866273 16 6 0 -3.968977 -0.907368 0.461948 17 6 0 -3.519363 -0.242658 -1.770085 18 6 0 2.652130 -0.968646 1.055301 19 6 0 -5.304183 -1.134726 0.170918 20 6 0 -4.851018 -0.456756 -2.113537 21 6 0 -3.121967 2.659737 1.390051 22 6 0 2.404190 -1.316176 2.361075 23 6 0 -5.722443 -0.899765 -1.130607 24 6 0 3.948814 -0.565556 0.491507 25 6 0 -2.665490 3.762672 -0.326757 26 6 0 5.113888 -0.523095 1.273424 27 6 0 4.033618 -0.211621 -0.863688 28 6 0 6.325802 -0.139705 0.723533 29 6 0 5.240586 0.173400 -1.425471 30 6 0 6.396675 0.211804 -0.633147 31 6 0 7.644510 0.607701 -1.204985 32 1 0 -1.527093 -2.012023 1.021020 33 1 0 -0.380015 1.026584 1.182302 34 1 0 -1.859189 0.401378 1.947534 35 1 0 -0.152175 -2.100705 -1.710641 36 1 0 -1.796861 -2.678088 -1.370170 37 1 0 -0.403989 -3.479856 -0.623408 38 1 0 -1.072144 1.245329 -1.315333 39 1 0 -2.815609 0.095415 -2.522217 40 1 0 -5.989094 -1.482399 0.935028 41 1 0 -5.210904 -0.286371 -3.121924 42 1 0 -3.535372 2.283115 2.315322 43 1 0 3.087302 -1.361166 3.197149 44 1 0 -2.679775 4.528949 -1.089802 45 1 0 5.081124 -0.792720 2.323745 46 1 0 3.135062 -0.242866 -1.469295 47 1 0 7.219533 -0.111089 1.337586 48 1 0 5.294160 0.445164 -2.474380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076029 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336680 8.722107 3.130622 4.811779 7 N 5.930790 4.755721 6.548569 2.772506 1.351440 8 N 7.156594 5.002026 6.401233 4.786120 2.189804 9 N 9.352697 12.862533 15.805354 9.564623 11.110850 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400987 5.660017 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959383 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140561 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141176 5.200954 6.618798 25 C 7.072923 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437719 6.551450 7.703879 27 C 4.977163 8.087443 11.095526 4.948511 6.753634 28 C 6.077531 9.996661 13.545174 7.479566 8.732937 29 C 6.294672 9.450571 12.318236 6.117510 7.903728 30 C 6.767082 10.331813 13.496288 7.297482 8.827125 31 C 8.191656 11.723310 14.757302 8.524134 10.067354 32 H 2.767174 2.330599 6.076445 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596913 2.072905 34 H 3.416391 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944290 6.934449 2.537802 5.198534 36 H 4.784362 3.888797 5.444043 3.110441 5.176052 37 H 3.821339 4.585814 7.064994 3.851770 5.940621 38 H 5.208338 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866905 3.475090 6.139304 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186137 6.699476 44 H 8.006089 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677566 12.667181 7.033024 7.910432 46 H 4.909700 7.483623 10.182662 4.049352 6.146603 47 H 6.775565 10.845073 14.532604 8.508745 9.613679 48 H 7.118542 9.938474 12.445920 6.288297 8.242793 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717240 12.703911 0.000000 10 C 3.235759 2.974539 4.501496 10.398827 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587862 2.428952 3.609079 10.453263 1.547258 13 C 4.676123 3.424843 4.416671 11.841362 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702919 12.939634 2.577687 17 C 5.504701 3.703668 4.731845 12.236847 2.548755 18 C 1.377609 5.989349 7.754169 6.865815 4.444594 19 C 6.855668 5.240292 5.255605 14.236367 3.867901 20 C 6.839786 4.733218 5.278859 13.589977 3.844841 21 C 6.058008 2.198941 1.324467 12.295995 3.606674 22 C 2.315168 6.471079 7.940676 7.774630 4.816463 23 C 7.399787 5.388331 5.502387 14.509180 4.332998 24 C 2.454814 6.710198 8.605047 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752143 4.127460 26 C 3.746092 7.844276 9.621087 4.833157 6.830104 27 C 2.830747 6.577541 8.655425 4.833741 5.641646 28 C 4.880646 8.714333 10.557672 3.511186 7.934388 29 C 4.216399 7.588686 9.681937 3.511445 6.933078 30 C 5.073934 8.604441 10.590351 2.591977 7.984426 31 C 6.468496 9.740322 11.731531 1.163402 9.303306 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968549 2.734477 4.159905 9.480705 2.160943 34 H 4.072873 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178469 9.319614 2.833946 36 H 4.064482 5.510465 6.986895 11.066668 2.768327 37 H 3.257145 6.387247 7.988575 10.134796 3.502390 38 H 3.792944 1.917716 4.052220 9.744473 1.934181 39 H 5.279600 3.545943 4.959970 11.538144 2.710545 40 H 7.586466 6.078227 5.814309 15.074068 4.730549 41 H 7.581752 5.306505 5.862130 14.000319 4.714281 42 H 6.411561 3.228129 2.153178 12.902073 4.016854 43 H 3.359285 7.332862 8.684288 7.746507 5.836393 44 H 7.099362 2.103221 2.150446 11.912021 4.961052 45 H 4.111186 8.215511 9.827876 5.633539 7.108124 46 H 2.449406 5.889093 8.048871 5.652403 4.881262 47 H 5.847215 9.637192 11.398243 3.494347 8.904611 48 H 4.844644 7.766173 9.923049 3.495020 7.271915 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583216 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689084 8.337988 6.625887 4.732209 27 C 5.223852 5.876608 7.086696 5.359258 4.123780 28 C 7.366348 7.826509 9.445898 7.697996 5.979922 29 C 6.586737 7.141830 8.356889 6.633969 5.509477 30 C 7.548959 8.030037 9.459897 7.706666 6.310242 31 C 8.923371 9.354416 10.760407 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626152 43 H 4.947982 5.465548 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835687 8.595084 6.947581 4.863984 46 H 4.570928 5.313006 6.256316 4.578599 3.716676 47 H 8.305853 8.711126 10.422621 8.681133 6.876337 48 H 7.049106 7.595954 8.616028 6.950682 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309092 6.827695 4.543820 4.997727 22 C 6.662662 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809783 1.470284 9.276027 9.177970 25 C 4.912271 4.342230 7.250693 5.585239 5.076681 26 C 9.127134 9.158308 2.511244 10.494084 10.524982 27 C 8.141430 7.607235 2.482764 9.440183 8.975465 28 C 10.326674 10.156573 3.780619 11.685546 11.535631 29 C 9.462899 8.776592 3.762792 10.744850 10.134644 30 C 10.483249 9.991344 4.273867 11.805496 11.364380 31 C 11.829927 11.210464 5.702423 13.137649 12.573654 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551063 3.846274 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803159 7.102590 4.405541 5.371462 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953253 6.368214 5.533496 45 H 9.240333 9.540985 2.745890 10.611609 10.883464 46 H 7.391794 6.661219 2.670874 8.643296 8.014878 47 H 11.250935 11.180286 4.655777 12.619525 12.558978 48 H 9.811068 8.868332 4.630101 11.037143 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823416 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632890 7.946832 0.000000 26 C 8.830250 3.025628 11.106183 1.403779 9.024805 27 C 8.032834 3.778118 9.783941 1.403216 7.807775 28 C 9.876308 4.409611 12.213751 2.425955 9.857738 29 C 9.167405 4.960032 11.019375 2.426836 8.751919 30 C 10.034453 5.219198 12.180151 2.803776 9.737832 31 C 11.263307 6.624126 13.451893 4.232350 10.817636 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663783 3.871284 34 H 2.646806 4.614911 5.108097 6.065300 4.137732 35 H 6.410598 4.871279 5.727703 4.901453 6.527717 36 H 6.153625 5.781507 4.316250 6.398548 6.582296 37 H 7.009709 4.634061 5.932965 5.355658 7.593195 38 H 3.677149 5.671172 5.124532 5.635069 3.138957 39 H 4.687797 7.285976 3.372928 7.434839 4.276840 40 H 5.058138 8.515190 2.162733 9.989961 6.336341 41 H 5.779371 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945170 5.175753 8.213055 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471497 44 H 3.136743 8.480610 6.223377 8.508391 1.081491 45 H 8.948852 2.727889 11.342886 2.165832 9.369461 46 H 7.466684 4.044491 8.888285 2.147339 7.141159 47 H 10.706393 5.068263 13.198815 3.408811 10.746616 48 H 9.522045 5.902193 11.179450 3.409985 8.886742 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709008 5.019899 6.821926 6.254563 7.062808 34 H 7.066319 6.557736 8.293673 7.863583 8.651886 35 H 6.254991 4.669778 7.192697 5.859586 7.028238 36 H 7.706558 6.350943 8.763825 7.593399 8.719445 37 H 6.541205 5.516471 7.632885 6.771323 7.738054 38 H 6.935127 5.328742 7.797750 6.404040 7.570787 39 H 8.812852 7.053857 9.703379 8.130880 9.404696 40 H 11.149484 10.261823 12.389682 11.593936 12.599079 41 H 11.223923 9.516638 12.161605 10.598254 11.881838 42 H 9.152599 8.580176 10.278453 9.770459 10.565479 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583797 8.221543 10.304607 9.045198 10.061224 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382578 3.251912 0.000000 34 H 10.015051 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266259 4.749374 0.000000 36 H 9.998160 2.496839 4.716690 4.527047 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740642 4.034336 2.600976 3.460924 3.492643 39 H 10.555171 4.319271 4.530194 4.581160 3.546192 40 H 13.957914 4.494147 6.149626 4.650796 6.438284 41 H 13.028265 5.806231 6.602098 6.116077 5.556462 42 H 11.840158 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667253 5.397765 5.926848 44 H 11.044471 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868288 7.052330 6.736061 46 H 4.596569 5.573802 4.582384 6.085418 3.783614 47 H 2.676179 8.956407 7.685801 9.113608 8.221455 48 H 2.676178 8.048918 6.775370 8.409854 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357786 4.701602 43 H 6.815404 5.592371 6.667631 8.347283 9.354831 44 H 7.266328 8.338926 3.662990 4.661168 7.154567 45 H 8.031582 6.781805 7.433657 9.307552 11.178279 46 H 5.501273 4.870165 4.465313 6.052567 9.516693 47 H 9.757909 8.562252 8.810775 10.753827 13.285720 48 H 7.826658 7.162457 6.520237 8.117448 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807189 4.167815 9.291426 0.000000 45 H 11.654937 9.149035 2.249731 10.010196 0.000000 46 H 8.508127 8.074565 4.798810 7.531704 4.298448 47 H 13.207335 11.061472 4.700638 11.199039 2.451514 48 H 10.550395 10.211755 6.348172 9.065208 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116190588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1285 574. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000462 -0.000003142 -0.000002115 2 9 0.000000311 -0.000002322 -0.000000753 3 9 -0.000000160 0.000001415 -0.000000210 4 8 -0.000000208 0.000001486 0.000000605 5 7 0.000000020 -0.000000980 0.000002890 6 7 0.000000057 -0.000000233 -0.000001371 7 7 -0.000000205 0.000000350 0.000003785 8 7 -0.000000089 -0.000001087 0.000005281 9 7 -0.000000295 0.000002436 -0.000000023 10 6 -0.000000008 0.000000073 0.000000087 11 6 0.000000121 -0.000000379 -0.000001675 12 6 0.000000106 -0.000001345 0.000001321 13 6 -0.000000046 0.000000421 -0.000000009 14 6 -0.000000021 0.000001095 -0.000002860 15 6 0.000000189 -0.000001070 -0.000001650 16 6 0.000000112 -0.000000779 -0.000000411 17 6 -0.000000253 0.000001985 0.000000343 18 6 0.000000214 -0.000001204 -0.000001459 19 6 0.000000068 -0.000000485 -0.000000495 20 6 -0.000000293 0.000002344 0.000000277 21 6 0.000000084 -0.000001917 0.000003870 22 6 0.000000406 -0.000002814 -0.000001852 23 6 -0.000000125 0.000001098 -0.000000150 24 6 0.000000105 -0.000000443 -0.000001159 25 6 -0.000000186 0.000000212 0.000005111 26 6 0.000000216 -0.000001348 -0.000001290 27 6 -0.000000113 0.000001230 -0.000000754 28 6 0.000000113 -0.000000609 -0.000001016 29 6 -0.000000196 0.000001979 -0.000000440 30 6 -0.000000110 0.000001055 -0.000000567 31 6 -0.000000229 0.000001811 -0.000000262 32 1 0.000000244 -0.000001354 -0.000002132 33 1 0.000000122 -0.000001500 0.000001434 34 1 0.000000271 -0.000002508 0.000000884 35 1 -0.000000159 0.000002070 -0.000002441 36 1 -0.000000078 0.000001575 -0.000002911 37 1 0.000000070 0.000000723 -0.000004103 38 1 -0.000000253 0.000001537 0.000001807 39 1 -0.000000381 0.000002941 0.000000651 40 1 0.000000206 -0.000001456 -0.000000818 41 1 -0.000000450 0.000003568 0.000000537 42 1 0.000000231 -0.000003035 0.000003453 43 1 0.000000535 -0.000003812 -0.000002015 44 1 -0.000000381 0.000001199 0.000006076 45 1 0.000000384 -0.000002647 -0.000001612 46 1 -0.000000215 0.000001932 -0.000000648 47 1 0.000000200 -0.000001334 -0.000001094 48 1 -0.000000391 0.000003271 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000007 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= -3.64D-11 DEPred=-6.08D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.84418302D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82226 0.17774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.982844D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714674 2.562758 2 9 0 -3.569174 -1.142503 1.732029 3 9 0 -7.010382 -1.112131 -1.438028 4 8 0 -0.873535 0.290051 -1.258584 5 7 0 -2.130547 2.040722 0.730539 6 7 0 1.550233 -1.017784 0.229944 7 7 0 -1.823194 2.743059 -0.382406 8 7 0 -3.484568 3.761611 0.750824 9 7 0 8.660746 0.930142 -1.670603 10 6 0 -1.561269 -0.209898 -0.138844 11 6 0 -0.886743 -1.562351 0.256227 12 6 0 -1.438024 0.801600 1.025497 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805339 -2.513844 -0.940636 15 6 0 0.478388 -1.383433 0.866273 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519363 -0.242659 -1.770085 18 6 0 2.652130 -0.968648 1.055301 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851019 -0.456756 -2.113536 21 6 0 -3.121964 2.659738 1.390049 22 6 0 2.404190 -1.316179 2.361075 23 6 0 -5.722443 -0.899764 -1.130605 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665488 3.762672 -0.326759 26 6 0 5.113888 -0.523098 1.273424 27 6 0 4.033616 -0.211617 -0.863686 28 6 0 6.325801 -0.139707 0.723533 29 6 0 5.240584 0.173406 -1.425469 30 6 0 6.396674 0.211807 -0.633146 31 6 0 7.644509 0.607705 -1.204984 32 1 0 -1.527093 -2.012024 1.021020 33 1 0 -0.380014 1.026583 1.182300 34 1 0 -1.859187 0.401378 1.947533 35 1 0 -0.152175 -2.100707 -1.710641 36 1 0 -1.796862 -2.678090 -1.370170 37 1 0 -0.403990 -3.479858 -0.623407 38 1 0 -1.072144 1.245327 -1.315335 39 1 0 -2.815609 0.095413 -2.522218 40 1 0 -5.989094 -1.482396 0.935031 41 1 0 -5.210905 -0.286373 -3.121923 42 1 0 -3.535368 2.283117 2.315321 43 1 0 3.087302 -1.361170 3.197148 44 1 0 -2.679773 4.528948 -1.089805 45 1 0 5.081125 -0.792726 2.323744 46 1 0 3.135060 -0.242861 -1.469293 47 1 0 7.219533 -0.111092 1.337586 48 1 0 5.294158 0.445173 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076030 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811777 7 N 5.930792 4.755720 6.548568 2.772506 1.351440 8 N 7.156596 5.002025 6.401234 4.786120 2.189804 9 N 9.352697 12.862531 15.805354 9.564621 11.110845 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672698 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980050 4.400988 5.660016 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843695 6.111041 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140562 5.872928 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141176 5.200954 6.618795 25 C 7.072925 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437719 6.551450 7.703878 27 C 4.977163 8.087442 11.095526 4.948510 6.753629 28 C 6.077531 9.996660 13.545174 7.479566 8.732935 29 C 6.294672 9.450569 12.318236 6.117508 7.903723 30 C 6.767082 10.331812 13.496288 7.297481 8.827121 31 C 8.191656 11.723308 14.757302 8.524133 10.067349 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271150 3.895880 7.443252 2.596913 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944291 6.934450 2.537802 5.198534 36 H 4.784361 3.888798 5.444044 3.110441 5.176052 37 H 3.821337 4.585815 7.064995 3.851770 5.940621 38 H 5.208340 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866906 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186138 6.699476 44 H 8.006092 6.396807 7.120197 4.610774 3.131544 45 H 4.433168 8.677566 12.667182 7.033026 7.910433 46 H 4.909699 7.483621 10.182662 4.049349 6.146596 47 H 6.775565 10.845072 14.532604 8.508745 9.613678 48 H 7.118542 9.938472 12.445919 6.288295 8.242786 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717235 12.703904 0.000000 10 C 3.235758 2.974539 4.501497 10.398825 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587860 2.428952 3.609079 10.453259 1.547258 13 C 4.676123 3.424842 4.416672 11.841361 1.535096 14 C 3.026082 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317745 4.702919 12.939633 2.577687 17 C 5.504701 3.703667 4.731846 12.236846 2.548755 18 C 1.377609 5.989349 7.754168 6.865815 4.444594 19 C 6.855667 5.240291 5.255605 14.236366 3.867901 20 C 6.839786 4.733218 5.278860 13.589976 3.844841 21 C 6.058006 2.198941 1.324467 12.295989 3.606674 22 C 2.315168 6.471080 7.940676 7.774630 4.816464 23 C 7.399786 5.388330 5.502388 14.509179 4.332998 24 C 2.454814 6.710196 8.605044 5.395752 5.557414 25 C 6.398045 1.323694 1.353544 11.752137 4.127460 26 C 3.746092 7.844276 9.621085 4.833157 6.830104 27 C 2.830747 6.577536 8.655419 4.833741 5.641644 28 C 4.880646 8.714331 10.557669 3.511186 7.934387 29 C 4.216399 7.588681 9.681930 3.511445 6.933076 30 C 5.073934 8.604437 10.590346 2.591977 7.984424 31 C 6.468495 9.740317 11.731524 1.163402 9.303305 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968547 2.734477 4.159905 9.480701 2.160943 34 H 4.072871 3.303541 3.919839 11.137301 2.194398 35 H 2.799425 5.293258 7.178470 9.319615 2.833946 36 H 4.064483 5.510465 6.986895 11.066669 2.768327 37 H 3.257146 6.387247 7.988576 10.134799 3.502390 38 H 3.792944 1.917716 4.052220 9.744470 1.934181 39 H 5.279600 3.545943 4.959972 11.538143 2.710545 40 H 7.586466 6.078226 5.814309 15.074066 4.730549 41 H 7.581752 5.306505 5.862131 14.000319 4.714281 42 H 6.411559 3.228129 2.153178 12.902067 4.016855 43 H 3.359286 7.332863 8.684288 7.746508 5.836394 44 H 7.099361 2.103221 2.150446 11.912015 4.961052 45 H 4.111186 8.215513 9.827877 5.633539 7.108124 46 H 2.449406 5.889086 8.048863 5.652403 4.881259 47 H 5.847215 9.637192 11.398241 3.494347 8.904611 48 H 4.844644 7.766166 9.923040 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583213 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689083 8.337988 6.625887 4.732209 27 C 5.223852 5.876603 7.086695 5.359259 4.123780 28 C 7.366348 7.826507 9.445898 7.697996 5.979922 29 C 6.586737 7.141825 8.356888 6.633971 5.509477 30 C 7.548959 8.030033 9.459896 7.706667 6.310242 31 C 8.923371 9.354413 10.760406 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465548 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835687 8.595084 6.947581 4.863984 46 H 4.570928 5.313000 6.256315 4.578601 3.716676 47 H 8.305853 8.711124 10.422621 8.681133 6.876337 48 H 7.049106 7.595948 8.616027 6.950684 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827693 4.543820 4.997728 22 C 6.662662 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276027 9.177970 25 C 4.912271 4.342231 7.250692 5.585238 5.076681 26 C 9.127134 9.158308 2.511244 10.494084 10.524983 27 C 8.141429 7.607235 2.482764 9.440182 8.975464 28 C 10.326673 10.156574 3.780619 11.685546 11.535631 29 C 9.462897 8.776591 3.762792 10.744849 10.134643 30 C 10.483248 9.991344 4.273867 11.805495 11.364379 31 C 11.829926 11.210464 5.702423 13.137648 12.573653 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102588 4.405542 5.371464 43 H 7.581446 8.341013 2.220576 8.923361 9.593658 44 H 5.798577 4.892435 7.953253 6.368213 5.533496 45 H 9.240333 9.540985 2.745890 10.611609 10.883465 46 H 7.391793 6.661218 2.670874 8.643295 8.014877 47 H 11.250935 11.180286 4.655777 12.619524 12.558978 48 H 9.811067 8.868331 4.630101 11.037142 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823413 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632890 7.946830 0.000000 26 C 8.830249 3.025628 11.106183 1.403779 9.024804 27 C 8.032828 3.778118 9.783941 1.403216 7.807770 28 C 9.876305 4.409611 12.213751 2.425955 9.857736 29 C 9.167399 4.960032 11.019375 2.426836 8.751913 30 C 10.034448 5.219198 12.180150 2.803776 9.737828 31 C 11.263302 6.624126 13.451892 4.232350 10.817631 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824897 6.132039 4.663780 3.871284 34 H 2.646806 4.614911 5.108097 6.065298 4.137732 35 H 6.410598 4.871279 5.727704 4.901454 6.527717 36 H 6.153626 5.781507 4.316251 6.398549 6.582296 37 H 7.009710 4.634060 5.932966 5.355659 7.593195 38 H 3.677149 5.671173 5.124532 5.635068 3.138957 39 H 4.687798 7.285976 3.372928 7.434839 4.276841 40 H 5.058138 8.515189 2.162733 9.989961 6.336340 41 H 5.779372 9.439992 2.145523 9.850648 5.539571 42 H 1.081145 6.945169 5.175755 8.213051 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471498 44 H 3.136743 8.480611 6.223377 8.508389 1.081491 45 H 8.948852 2.727889 11.342887 2.165832 9.369463 46 H 7.466677 4.044491 8.888284 2.147339 7.141151 47 H 10.706391 5.068263 13.198815 3.408811 10.746615 48 H 9.522037 5.902193 11.179449 3.409985 8.886733 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709007 5.019893 6.821924 6.254558 7.062804 34 H 7.066318 6.557732 8.293671 7.863579 8.651883 35 H 6.254991 4.669780 7.192698 5.859588 7.028239 36 H 7.706558 6.350944 8.763826 7.593401 8.719446 37 H 6.541206 5.516474 7.632886 6.771326 7.738056 38 H 6.935127 5.328739 7.797749 6.404037 7.570785 39 H 8.812853 7.053856 9.703379 8.130879 9.404696 40 H 11.149483 10.261822 12.389681 11.593935 12.599078 41 H 11.223924 9.516638 12.161605 10.598254 11.881838 42 H 9.152596 8.580170 10.278450 9.770452 10.565474 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583797 8.221538 10.304606 9.045191 10.061219 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382574 3.251912 0.000000 34 H 10.015047 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527047 1.776031 37 H 9.045703 2.473871 4.854808 4.877635 1.774132 38 H 8.740639 4.034336 2.600976 3.460924 3.492643 39 H 10.555170 4.319270 4.530194 4.581161 3.546193 40 H 13.957912 4.494147 6.149626 4.650796 6.438285 41 H 13.028266 5.806231 6.602098 6.116077 5.556463 42 H 11.840152 4.914939 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667253 5.397765 5.926848 44 H 11.044465 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868289 7.052329 6.736060 46 H 4.596569 5.573802 4.582377 6.085413 3.783617 47 H 2.676179 8.956407 7.685800 9.113606 8.221455 48 H 2.676178 8.048918 6.775363 8.409849 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815404 5.592370 6.667633 8.347284 9.354830 44 H 7.266328 8.338926 3.662990 4.661168 7.154566 45 H 8.031582 6.781804 7.433659 9.307554 11.178279 46 H 5.501275 4.870169 4.465308 6.052565 9.516692 47 H 9.757909 8.562253 8.810776 10.753827 13.285720 48 H 7.826660 7.162461 6.520232 8.117447 11.943675 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807189 4.167815 9.291427 0.000000 45 H 11.654938 9.149035 2.249732 10.010199 0.000000 46 H 8.508126 8.074558 4.798810 7.531697 4.298448 47 H 13.207336 11.061469 4.700638 11.199038 2.451514 48 H 10.550394 10.211747 6.348173 9.065199 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116846985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003126 -0.000002146 2 9 0.000000307 -0.000002325 -0.000000760 3 9 -0.000000159 0.000001412 -0.000000210 4 8 -0.000000220 0.000001502 0.000000610 5 7 0.000000114 -0.000000962 0.000002746 6 7 0.000000019 -0.000000246 -0.000001387 7 7 -0.000000289 0.000000340 0.000003920 8 7 -0.000000171 -0.000000971 0.000005244 9 7 -0.000000307 0.000002427 -0.000000018 10 6 -0.000000003 0.000000089 0.000000102 11 6 0.000000143 -0.000000383 -0.000001655 12 6 0.000000087 -0.000001306 0.000001336 13 6 -0.000000042 0.000000416 -0.000000023 14 6 -0.000000021 0.000001093 -0.000002856 15 6 0.000000164 -0.000001079 -0.000001641 16 6 0.000000125 -0.000000784 -0.000000394 17 6 -0.000000264 0.000001988 0.000000337 18 6 0.000000245 -0.000001200 -0.000001425 19 6 0.000000058 -0.000000492 -0.000000495 20 6 -0.000000289 0.000002345 0.000000284 21 6 0.000000132 -0.000002007 0.000003893 22 6 0.000000400 -0.000002816 -0.000001845 23 6 -0.000000124 0.000001103 -0.000000168 24 6 0.000000109 -0.000000445 -0.000001149 25 6 -0.000000095 0.000000142 0.000005074 26 6 0.000000237 -0.000001338 -0.000001288 27 6 -0.000000129 0.000001226 -0.000000759 28 6 0.000000100 -0.000000616 -0.000000995 29 6 -0.000000202 0.000001975 -0.000000462 30 6 -0.000000121 0.000001042 -0.000000541 31 6 -0.000000176 0.000001832 -0.000000290 32 1 0.000000246 -0.000001351 -0.000002139 33 1 0.000000107 -0.000001505 0.000001435 34 1 0.000000273 -0.000002511 0.000000885 35 1 -0.000000157 0.000002070 -0.000002447 36 1 -0.000000080 0.000001574 -0.000002913 37 1 0.000000070 0.000000723 -0.000004105 38 1 -0.000000243 0.000001526 0.000001799 39 1 -0.000000383 0.000002944 0.000000656 40 1 0.000000206 -0.000001460 -0.000000816 41 1 -0.000000449 0.000003569 0.000000542 42 1 0.000000203 -0.000003044 0.000003489 43 1 0.000000540 -0.000003809 -0.000002018 44 1 -0.000000393 0.000001213 0.000006082 45 1 0.000000375 -0.000002638 -0.000001614 46 1 -0.000000218 0.000001926 -0.000000655 47 1 0.000000197 -0.000001326 -0.000001096 48 1 -0.000000389 0.000003263 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 6.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.89962349D-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= 4.19018967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 0.00001 0.00001 3.14020 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 -0.00000 0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01074 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00001 -0.00001 -3.13695 D24 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92413 D31 1.24691 -0.00000 0.00000 -0.00001 -0.00001 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00001 -0.00001 -0.82321 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22456 D36 1.17208 -0.00000 0.00000 -0.00001 -0.00001 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00001 -0.00001 -2.94008 D38 -0.89230 -0.00000 0.00000 -0.00001 -0.00001 -0.89231 D39 1.15756 -0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 -0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 -0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00002 -0.00002 1.92779 D64 -1.24511 -0.00000 0.00000 -0.00002 -0.00002 -1.24513 D65 -2.17214 -0.00000 0.00000 -0.00002 -0.00002 -2.17217 D66 0.93812 -0.00000 0.00000 -0.00002 -0.00002 0.93810 D67 -0.10991 -0.00000 0.00000 -0.00002 -0.00002 -0.10993 D68 3.00035 -0.00000 0.00000 -0.00002 -0.00002 3.00033 D69 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 -0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D88 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -3.11765 -0.00000 0.00000 -0.00007 -0.00007 -3.11772 D90 0.02430 -0.00000 0.00000 -0.00007 -0.00007 0.02423 D91 0.02308 -0.00000 0.00000 -0.00008 -0.00008 0.02300 D92 -3.11816 -0.00000 0.00000 -0.00008 -0.00008 -3.11824 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D103 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 -0.00000 0.00000 0.00001 0.00001 3.13961 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.239748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714641 2.562755 2 9 0 -3.569178 -1.142534 1.732013 3 9 0 -7.010372 -1.112140 -1.438060 4 8 0 -0.873536 0.290084 -1.258565 5 7 0 -2.130573 2.040720 0.730574 6 7 0 1.550239 -1.017777 0.229935 7 7 0 -1.823218 2.743075 -0.382358 8 7 0 -3.484610 3.761595 0.750874 9 7 0 8.660775 0.930061 -1.670624 10 6 0 -1.561273 -0.209885 -0.138837 11 6 0 -0.886738 -1.562338 0.256220 12 6 0 -1.438041 0.801599 1.025519 13 6 0 -3.038199 -0.457638 -0.476217 14 6 0 -0.805329 -2.513817 -0.940653 15 6 0 0.478393 -1.383418 0.866266 16 6 0 -3.968977 -0.907381 0.461934 17 6 0 -3.519358 -0.242635 -1.770087 18 6 0 2.652134 -0.968632 1.055295 19 6 0 -5.304180 -1.134745 0.170896 20 6 0 -4.851011 -0.456738 -2.113547 21 6 0 -3.122000 2.659716 1.390085 22 6 0 2.404191 -1.316148 2.361072 23 6 0 -5.722437 -0.899767 -1.130627 24 6 0 3.948821 -0.565554 0.491498 25 6 0 -2.665521 3.762679 -0.326704 26 6 0 5.113877 -0.523008 1.273439 27 6 0 4.033648 -0.211719 -0.863721 28 6 0 6.325795 -0.139638 0.723544 29 6 0 5.240621 0.173282 -1.425507 30 6 0 6.396692 0.211768 -0.633161 31 6 0 7.644533 0.607644 -1.205002 32 1 0 -1.527085 -2.012023 1.021008 33 1 0 -0.380033 1.026588 1.182330 34 1 0 -1.859206 0.401362 1.947548 35 1 0 -0.152170 -2.100668 -1.710655 36 1 0 -1.796852 -2.678066 -1.370187 37 1 0 -0.403972 -3.479832 -0.623435 38 1 0 -1.072151 1.245361 -1.315305 39 1 0 -2.815604 0.095454 -2.522211 40 1 0 -5.989092 -1.482434 0.934998 41 1 0 -5.210894 -0.286341 -3.121933 42 1 0 -3.535409 2.283078 2.315348 43 1 0 3.087303 -1.361137 3.197146 44 1 0 -2.679808 4.528966 -1.089739 45 1 0 5.081094 -0.792546 2.323781 46 1 0 3.135107 -0.243028 -1.469346 47 1 0 7.219512 -0.110955 1.337616 48 1 0 5.294213 0.444966 -2.474436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611082 4.273458 6.297556 0.000000 5 N 5.076005 3.633947 6.201285 2.932838 0.000000 6 N 2.562360 5.336688 8.722108 3.130626 4.811800 7 N 5.930765 4.755723 6.548569 2.772507 1.351440 8 N 7.156571 5.002026 6.401228 4.786119 2.189804 9 N 9.352697 12.862556 15.805363 9.564645 11.110918 10 C 3.861567 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672675 2.969939 6.386117 2.407769 1.449832 13 C 5.017673 2.372193 4.139043 2.420109 2.919233 14 C 3.916145 4.081963 6.380804 2.822691 5.029222 15 C 1.749960 4.146128 7.839968 3.023777 4.306951 16 C 5.229512 1.352123 3.591934 3.738422 3.484709 17 C 6.259421 3.616214 3.612957 2.746966 3.660019 18 C 2.538005 6.260425 9.980052 4.400984 5.660029 19 C 6.536685 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661234 21 C 5.959361 3.843695 6.111034 4.205484 1.342028 22 C 1.711998 6.008910 10.154261 5.140549 5.872918 23 C 7.497776 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641472 11.141179 5.200958 6.618825 25 C 7.072898 5.395927 6.623949 4.017274 2.090252 26 C 4.702431 8.717198 12.437713 6.551433 7.703859 27 C 4.977164 8.087473 11.095540 4.948551 6.753731 28 C 6.077529 9.996665 13.545171 7.479558 8.732936 29 C 6.294673 9.450602 12.318251 6.117551 7.903829 30 C 6.767082 10.331832 13.496295 7.297498 8.827179 31 C 8.191656 11.723332 14.757310 8.524154 10.067416 32 H 2.767176 2.330597 6.076450 3.305038 4.107708 33 H 3.271120 3.895881 7.443252 2.596912 2.072905 34 H 3.416373 2.313888 6.347247 3.356052 2.059650 35 H 4.384932 4.944283 6.934438 2.537805 5.198536 36 H 4.784370 3.888784 5.444035 3.110448 5.176051 37 H 3.821357 4.585807 7.064990 3.851772 5.940621 38 H 5.208318 4.606879 6.390254 0.977353 2.436899 39 H 6.469729 4.494320 4.497749 2.325148 3.851486 40 H 6.938211 2.570359 2.609892 5.841444 5.229012 41 H 8.360956 5.195102 2.599133 4.755742 5.453935 42 H 5.866886 3.475088 6.139295 4.881644 2.131621 43 H 2.446120 6.819321 11.113512 6.186124 6.699465 44 H 8.006063 6.396810 7.120196 4.610774 3.131544 45 H 4.433166 8.677551 12.667168 7.032987 7.910363 46 H 4.909703 7.483666 10.182685 4.049426 6.146750 47 H 6.775563 10.845070 14.532596 8.508725 9.613651 48 H 7.118543 9.938515 12.445942 6.288359 8.242935 6 7 8 9 10 6 N 0.000000 7 N 5.089118 0.000000 8 N 6.961571 2.254290 0.000000 9 N 7.613535 10.717311 12.704000 0.000000 10 C 3.235767 2.974540 4.501495 10.398851 0.000000 11 C 2.497217 4.452118 5.944568 10.053844 1.562113 12 C 3.587882 2.428952 3.609079 10.453314 1.547258 13 C 4.676127 3.424843 4.416668 11.841381 1.535096 14 C 3.026073 5.383559 7.029979 10.099519 2.553912 15 C 1.299024 4.887168 6.495372 8.873521 2.558837 16 C 5.525193 4.317747 4.702917 12.939653 2.577686 17 C 5.504702 3.703667 4.731840 12.236860 2.548755 18 C 1.377609 5.989356 7.754182 6.865816 4.444597 19 C 6.855671 5.240294 5.255602 14.236383 3.867901 20 C 6.839786 4.733217 5.278853 13.589987 3.844840 21 C 6.058030 2.198941 1.324467 12.296074 3.606672 22 C 2.315168 6.471065 7.940667 7.774630 4.816457 23 C 7.399788 5.388331 5.502382 14.509191 4.332998 24 C 2.454815 6.710222 8.605079 5.395752 5.557423 25 C 6.398066 1.323694 1.353544 11.752227 4.127460 26 C 3.746093 7.844249 9.621064 4.833157 6.830094 27 C 2.830748 6.577644 8.655538 4.833741 5.641684 28 C 4.880647 8.714326 10.557671 3.511186 7.934386 29 C 4.216401 7.588796 9.682060 3.511445 6.933116 30 C 5.073936 8.604495 10.590418 2.591977 7.984445 31 C 6.468497 9.740386 11.731611 1.163402 9.303328 32 H 3.329301 4.966698 6.102420 10.940440 2.143387 33 H 2.968575 2.734476 4.159905 9.480764 2.160943 34 H 4.072893 3.303540 3.919839 11.137355 2.194399 35 H 2.799418 5.293262 7.178468 9.319598 2.833945 36 H 4.064476 5.510469 6.986892 11.066653 2.768328 37 H 3.257130 6.387249 7.988574 10.134762 3.502390 38 H 3.792952 1.917717 4.052220 9.744511 1.934181 39 H 5.279600 3.545941 4.959964 11.538156 2.710545 40 H 7.586471 6.078229 5.814307 15.074084 4.730549 41 H 7.581750 5.306504 5.862122 14.000326 4.714281 42 H 6.411583 3.228129 2.153178 12.902152 4.016852 43 H 3.359286 7.332845 8.684277 7.746506 5.836387 44 H 7.099380 2.103221 2.150446 11.912109 4.961053 45 H 4.111187 8.215433 9.827794 5.633539 7.108095 46 H 2.449408 5.889256 8.049039 5.652403 4.881325 47 H 5.847216 9.637155 11.398208 3.494347 8.904599 48 H 4.844645 7.766332 9.923225 3.495020 7.271970 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070713 0.000000 15 C 1.505905 2.910735 3.876305 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815305 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456920 5.914941 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834981 5.829539 20 C 4.749064 4.804739 2.442773 4.687728 6.175805 21 C 4.909969 2.534014 3.634282 6.129009 5.439131 22 C 3.914234 4.585990 6.197326 4.757817 2.438784 23 C 5.074084 5.089171 2.798011 5.178725 6.532364 24 C 4.942830 5.583240 7.054542 5.333736 3.585140 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689071 8.337980 6.625898 4.732209 27 C 5.223853 5.876684 7.086724 5.359224 4.123781 28 C 7.366350 7.826511 9.445895 7.698001 5.979923 29 C 6.586738 7.141907 8.356918 6.633936 5.509479 30 C 7.548961 8.030079 9.459911 7.706652 6.310243 31 C 8.923373 9.354464 10.760424 9.011857 7.720625 32 H 1.094149 2.815034 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149989 2.577775 34 H 2.768104 1.089820 2.828876 4.236818 3.133524 35 H 2.167484 4.190855 3.542958 1.090969 2.748196 36 H 2.172177 4.239837 2.696373 1.092975 3.443047 37 H 2.164171 4.703084 4.011792 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787212 3.751521 39 H 3.766760 3.870751 2.131092 3.653878 4.951692 40 H 5.147926 5.092845 3.427755 5.608317 6.468608 41 H 5.633685 5.711339 3.427793 5.397095 7.034010 42 H 5.103204 2.873568 3.943548 6.408204 5.626156 43 H 4.947982 5.465539 7.199421 5.796778 3.498558 44 H 6.490816 4.462014 5.036971 7.289492 6.982583 45 H 6.362579 6.835635 8.595061 6.947610 4.863984 46 H 4.570929 5.313123 6.256362 4.578541 3.716679 47 H 8.305854 8.711107 10.422610 8.681148 6.876338 48 H 7.049107 7.596059 8.616070 6.950634 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647927 6.826212 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759378 1.391799 8.160930 2.425642 0.000000 21 C 3.781933 4.309086 6.827710 4.543816 4.997720 22 C 6.662663 7.301187 1.373789 8.015533 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925228 7.809785 1.470284 9.276034 9.177971 25 C 4.912271 4.342227 7.250702 5.585238 5.076677 26 C 9.127130 9.158297 2.511243 10.494081 10.524973 27 C 8.141456 7.607257 2.482764 9.440204 8.975481 28 C 10.326674 10.156567 3.780618 11.685546 11.535625 29 C 9.462926 8.776615 3.762793 10.744873 10.134662 30 C 10.483264 9.991354 4.273867 11.805508 11.364386 31 C 11.829944 11.210476 5.702423 13.137663 12.573662 32 H 2.737815 3.858769 4.307634 3.969730 4.826265 33 H 4.140015 4.492556 3.631953 5.471890 5.749148 34 H 2.893266 4.122092 4.798456 4.169408 5.116613 35 H 4.551054 3.846268 4.098305 5.569242 4.994391 36 H 3.348151 3.009696 5.347766 4.130149 3.848996 37 H 4.528221 4.636796 4.296981 5.490213 5.579936 38 H 4.022993 2.899963 4.938806 5.077772 4.220677 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715125 4.803151 7.102608 4.405535 5.371454 43 H 7.581448 8.341008 2.220576 8.923364 9.593655 44 H 5.798579 4.892433 7.953261 6.368214 5.533493 45 H 9.240316 9.540961 2.745890 10.611595 10.883444 46 H 7.391834 6.661257 2.670875 8.643328 8.014907 47 H 11.250928 11.180272 4.655776 12.619519 12.558965 48 H 9.811106 8.868368 4.630102 11.037174 10.191608 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078010 8.854796 0.000000 24 C 7.823448 2.538617 9.812044 0.000000 25 C 2.090996 7.662937 5.632888 7.946860 0.000000 26 C 8.830233 3.025626 11.106177 1.403779 9.024777 27 C 8.032938 3.778119 9.783958 1.403215 7.807887 28 C 9.876310 4.409609 12.213748 2.425955 9.857732 29 C 9.167516 4.960032 11.019393 2.426837 8.752042 30 C 10.034515 5.219198 12.180159 2.803776 9.737895 31 C 11.263380 6.624126 13.451903 4.232351 10.817711 32 H 4.950264 4.211288 4.844339 5.688427 6.038174 33 H 3.198226 3.824886 6.132038 4.663813 3.871283 34 H 2.646806 4.614910 5.108096 6.065326 4.137731 35 H 6.410596 4.871284 5.727693 4.901447 6.527718 36 H 6.153620 5.781511 4.316242 6.398542 6.582297 37 H 7.009707 4.634069 5.932962 5.355642 7.593195 38 H 3.677149 5.671157 5.124533 5.635078 3.138958 39 H 4.687791 7.285969 3.372928 7.434839 4.276835 40 H 5.058135 8.515195 2.162733 9.989969 6.336342 41 H 5.779364 9.439988 2.145523 9.850646 5.539566 42 H 1.081145 6.945168 5.175745 8.213089 3.150613 43 H 7.614996 1.080595 9.826189 2.948846 8.471481 44 H 3.136743 8.480595 6.223376 8.508417 1.081491 45 H 8.948780 2.727886 11.342870 2.165832 9.369376 46 H 7.466838 4.044493 8.888313 2.147339 7.141331 47 H 10.706365 5.068261 13.198806 3.408811 10.746576 48 H 9.522200 5.902194 11.179477 3.409985 8.886920 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810526 6.141258 8.078492 7.520827 8.394508 33 H 5.708993 5.019992 6.821929 6.254655 7.062857 34 H 7.066311 6.557806 8.293679 7.863655 8.651928 35 H 6.255004 4.669743 7.192705 5.859553 7.028225 36 H 7.706569 6.350914 8.763831 7.593371 8.719433 37 H 6.541223 5.516410 7.632891 6.771263 7.738026 38 H 6.935103 5.328808 7.797739 6.404107 7.570816 39 H 8.812839 7.053879 9.703370 8.130904 9.404704 40 H 11.149482 10.261844 12.389684 11.593958 12.599091 41 H 11.223912 9.516651 12.161596 10.598268 11.881842 42 H 9.152586 8.580275 10.278460 9.770565 10.565541 43 H 2.917209 4.325201 4.254245 5.325424 5.300692 44 H 9.583766 8.221659 10.304598 9.045326 10.061288 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382633 3.251909 0.000000 34 H 10.015097 2.606377 1.778881 0.000000 35 H 8.269172 3.059450 4.266265 4.749376 0.000000 36 H 9.998146 2.496838 4.716692 4.527043 1.776031 37 H 9.045668 2.473872 4.854811 4.877635 1.774132 38 H 8.740677 4.034336 2.600975 3.460924 3.492646 39 H 10.555181 4.319276 4.530193 4.581160 3.546189 40 H 13.957928 4.494149 6.149627 4.650796 6.438273 41 H 13.028271 5.806237 6.602097 6.116076 5.556454 42 H 11.840230 4.914933 3.580347 2.546721 6.846330 43 H 6.635009 5.143131 4.667240 5.397762 5.926854 44 H 11.044549 6.969114 4.766331 5.189953 7.122257 45 H 4.580837 6.844879 5.868226 7.052285 6.736090 46 H 4.596569 5.573799 4.582524 6.085520 3.783549 47 H 2.676179 8.956409 7.685780 9.113594 8.221472 48 H 2.676178 8.048915 6.775493 8.409949 6.060256 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990173 4.822094 0.000000 39 H 3.171345 4.712110 2.412165 0.000000 40 H 4.931358 6.132852 6.056488 4.951066 0.000000 41 H 4.521576 6.288670 4.768565 2.498569 4.300572 42 H 6.420179 7.187035 4.508452 5.357780 4.701596 43 H 6.815409 5.592380 6.667615 8.347276 9.354837 44 H 7.266331 8.338927 3.662992 4.661164 7.154569 45 H 8.031608 6.781854 7.433602 9.307526 11.178269 46 H 5.501223 4.870066 4.465428 6.052607 9.516722 47 H 9.757923 8.562276 8.810746 10.753810 13.285717 48 H 7.826615 7.162371 6.520338 8.117486 11.943705 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485514 7.610399 0.000000 44 H 5.807185 4.167816 9.291407 0.000000 45 H 11.654916 9.148970 2.249725 10.010105 0.000000 46 H 8.508152 8.074707 4.798812 7.531883 4.298448 47 H 13.207321 11.061450 4.700634 11.198993 2.451514 48 H 10.550419 10.211901 6.348173 9.065399 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741249 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3108255532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1285 574. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000374 -0.000003111 -0.000002131 2 9 0.000000282 -0.000002315 -0.000000787 3 9 -0.000000195 0.000001405 -0.000000217 4 8 -0.000000178 0.000001428 0.000000569 5 7 -0.000000124 -0.000001079 0.000003174 6 7 0.000000205 -0.000000220 -0.000001336 7 7 -0.000000112 0.000000324 0.000003582 8 7 0.000000017 -0.000001330 0.000005200 9 7 -0.000000318 0.000002454 -0.000000020 10 6 -0.000000008 0.000000011 0.000000115 11 6 0.000000047 -0.000000361 -0.000001684 12 6 0.000000133 -0.000001363 0.000001276 13 6 -0.000000111 0.000000435 -0.000000096 14 6 -0.000000028 0.000001043 -0.000002880 15 6 0.000000248 -0.000001097 -0.000001565 16 6 0.000000062 -0.000000792 -0.000000357 17 6 -0.000000187 0.000001982 0.000000405 18 6 0.000000062 -0.000001154 -0.000001532 19 6 0.000000160 -0.000000470 -0.000000446 20 6 -0.000000351 0.000002331 0.000000264 21 6 0.000000103 -0.000001771 0.000003842 22 6 0.000000473 -0.000002868 -0.000001849 23 6 -0.000000084 0.000001116 -0.000000161 24 6 0.000000122 -0.000000439 -0.000001183 25 6 -0.000000351 0.000000483 0.000005245 26 6 0.000000223 -0.000001356 -0.000001283 27 6 -0.000000100 0.000001253 -0.000000798 28 6 0.000000085 -0.000000659 -0.000000922 29 6 -0.000000295 0.000001968 -0.000000402 30 6 -0.000000113 0.000001079 -0.000000646 31 6 -0.000000176 0.000001797 -0.000000265 32 1 0.000000273 -0.000001351 -0.000002128 33 1 0.000000148 -0.000001477 0.000001438 34 1 0.000000258 -0.000002501 0.000000874 35 1 -0.000000149 0.000002084 -0.000002444 36 1 -0.000000067 0.000001579 -0.000002904 37 1 0.000000063 0.000000731 -0.000004103 38 1 -0.000000281 0.000001578 0.000001816 39 1 -0.000000362 0.000002942 0.000000646 40 1 0.000000202 -0.000001455 -0.000000820 41 1 -0.000000457 0.000003569 0.000000517 42 1 0.000000271 -0.000002998 0.000003382 43 1 0.000000548 -0.000003814 -0.000002018 44 1 -0.000000363 0.000001155 0.000006082 45 1 0.000000394 -0.000002663 -0.000001611 46 1 -0.000000179 0.000001948 -0.000000624 47 1 0.000000228 -0.000001337 -0.000001077 48 1 -0.000000390 0.000003285 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 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= -3.00D-11 DEPred=-6.24D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.67448764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22832 0.77168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 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D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.734088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714663 2.562758 2 9 0 -3.569176 -1.142512 1.732024 3 9 0 -7.010378 -1.112135 -1.438039 4 8 0 -0.873535 0.290060 -1.258577 5 7 0 -2.130555 2.040722 0.730549 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823201 2.743064 -0.382393 8 7 0 -3.484581 3.761607 0.750836 9 7 0 8.660753 0.930119 -1.670610 10 6 0 -1.561270 -0.209894 -0.138841 11 6 0 -0.886742 -1.562347 0.256227 12 6 0 -1.438029 0.801600 1.025503 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513837 -0.940638 15 6 0 0.478390 -1.383428 0.866272 16 6 0 -3.968977 -0.907371 0.461944 17 6 0 -3.519361 -0.242653 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134731 0.170912 20 6 0 -4.851016 -0.456752 -2.113540 21 6 0 -3.121975 2.659733 1.390058 22 6 0 2.404191 -1.316170 2.361075 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665497 3.762674 -0.326745 26 6 0 5.113886 -0.523078 1.273427 27 6 0 4.033624 -0.211641 -0.863695 28 6 0 6.325801 -0.139693 0.723534 29 6 0 5.240593 0.173376 -1.425479 30 6 0 6.396679 0.211796 -0.633151 31 6 0 7.644515 0.607688 -1.204990 32 1 0 -1.527091 -2.012023 1.021018 33 1 0 -0.380020 1.026585 1.182310 34 1 0 -1.859194 0.401374 1.947537 35 1 0 -0.152174 -2.100697 -1.710643 36 1 0 -1.796859 -2.678083 -1.370172 37 1 0 -0.403985 -3.479851 -0.623413 38 1 0 -1.072146 1.245336 -1.315326 39 1 0 -2.815607 0.095424 -2.522216 40 1 0 -5.989094 -1.482407 0.935021 41 1 0 -5.210901 -0.286365 -3.121927 42 1 0 -3.535381 2.283107 2.315327 43 1 0 3.087303 -1.361159 3.197148 44 1 0 -2.679782 4.528953 -1.089789 45 1 0 5.081119 -0.792685 2.323752 46 1 0 3.135071 -0.242899 -1.469306 47 1 0 7.219529 -0.111063 1.337591 48 1 0 5.294171 0.445123 -2.474392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076024 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811784 7 N 5.930785 4.755722 6.548569 2.772506 1.351440 8 N 7.156590 5.002026 6.401232 4.786120 2.189804 9 N 9.352697 12.862538 15.805355 9.564627 11.110866 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660020 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843696 6.111039 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140558 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200954 6.618805 25 C 7.072918 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551446 7.703877 27 C 4.977163 8.087450 11.095528 4.948519 6.753655 28 C 6.077530 9.996663 13.545173 7.479564 8.732938 29 C 6.294673 9.450578 12.318238 6.117518 7.903750 30 C 6.767082 10.331818 13.496289 7.297485 8.827138 31 C 8.191656 11.723316 14.757303 8.524138 10.067368 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416388 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198534 36 H 4.784364 3.888793 5.444041 3.110443 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475090 6.139302 4.881645 2.131622 43 H 2.446120 6.819319 11.113512 6.186134 6.699474 44 H 8.006084 6.396809 7.120197 4.610774 3.131544 45 H 4.433168 8.677565 12.667179 7.033016 7.910420 46 H 4.909700 7.483632 10.182666 4.049366 6.146633 47 H 6.775565 10.845074 14.532602 8.508741 9.613676 48 H 7.118542 9.938483 12.445923 6.288310 8.242823 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717256 12.703931 0.000000 10 C 3.235760 2.974539 4.501496 10.398832 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416671 11.841366 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702919 12.939638 2.577686 17 C 5.504701 3.703667 4.731844 12.236849 2.548755 18 C 1.377609 5.989351 7.754173 6.865816 4.444595 19 C 6.855669 5.240293 5.255604 14.236370 3.867901 20 C 6.839786 4.733218 5.278858 13.589978 3.844840 21 C 6.058013 2.198941 1.324467 12.296013 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502386 14.509182 4.332998 24 C 2.454815 6.710204 8.605055 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752161 4.127460 26 C 3.746092 7.844271 9.621084 4.833157 6.830102 27 C 2.830747 6.577562 8.655450 4.833741 5.641654 28 C 4.880646 8.714332 10.557674 3.511186 7.934388 29 C 4.216399 7.588710 9.681963 3.511445 6.933086 30 C 5.073935 8.604453 10.590367 2.591977 7.984430 31 C 6.468496 9.740336 11.731549 1.163402 9.303311 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480719 2.160943 34 H 4.072878 3.303540 3.919839 11.137318 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257141 6.387247 7.988575 10.134788 3.502390 38 H 3.792946 1.917716 4.052220 9.744481 1.934181 39 H 5.279600 3.545942 4.959969 11.538145 2.710545 40 H 7.586467 6.078227 5.814309 15.074071 4.730549 41 H 7.581751 5.306505 5.862128 14.000319 4.714281 42 H 6.411567 3.228129 2.153178 12.902092 4.016854 43 H 3.359286 7.332858 8.684286 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912040 4.961052 45 H 4.111186 8.215496 9.827861 5.633539 7.108118 46 H 2.449407 5.889127 8.048906 5.652403 4.881275 47 H 5.847215 9.637186 11.398238 3.494347 8.904609 48 H 4.844644 7.766207 9.923086 3.495020 7.271927 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583222 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689083 8.337986 6.625889 4.732209 27 C 5.223852 5.876625 7.086702 5.359250 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141847 8.356895 6.633961 5.509478 30 C 7.548960 8.030047 9.459899 7.706662 6.310242 31 C 8.923371 9.354428 10.760410 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943553 6.408208 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835678 8.595079 6.947587 4.863984 46 H 4.570928 5.313031 6.256325 4.578586 3.716677 47 H 8.305853 8.711123 10.422619 8.681136 6.876337 48 H 7.049106 7.595977 8.616037 6.950671 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309091 6.827699 4.543820 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250695 5.585239 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524980 27 C 8.141436 7.607239 2.482764 9.440187 8.975467 28 C 10.326674 10.156572 3.780619 11.685547 11.535629 29 C 9.462904 8.776596 3.762793 10.744855 10.134646 30 C 10.483252 9.991346 4.273867 11.805499 11.364380 31 C 11.829931 11.210466 5.702423 13.137652 12.573654 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122092 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347768 4.130157 3.848998 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102595 4.405541 5.371461 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798578 4.892434 7.953255 6.368214 5.533495 45 H 9.240331 9.540980 2.745890 10.611607 10.883460 46 H 7.391802 6.661226 2.670874 8.643302 8.014883 47 H 11.250935 11.180283 4.655777 12.619524 12.558975 48 H 9.811076 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823424 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946838 0.000000 26 C 8.830249 3.025628 11.106182 1.403779 9.024801 27 C 8.032857 3.778118 9.783944 1.403216 7.807799 28 C 9.876310 4.409611 12.213750 2.425955 9.857738 29 C 9.167430 4.960032 11.019378 2.426837 8.751945 30 C 10.034467 5.219198 12.180152 2.803776 9.737847 31 C 11.263324 6.624126 13.451894 4.232350 10.817653 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663790 3.871284 34 H 2.646806 4.614912 5.108096 6.065308 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153624 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355654 7.593195 38 H 3.677149 5.671169 5.124532 5.635070 3.138957 39 H 4.687796 7.285974 3.372928 7.434838 4.276838 40 H 5.058138 8.515192 2.162733 9.989964 6.336342 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175752 8.213063 3.150613 43 H 7.615004 1.080595 9.826189 2.948847 8.471494 44 H 3.136743 8.480607 6.223377 8.508397 1.081491 45 H 8.948839 2.727888 11.342883 2.165832 9.369445 46 H 7.466717 4.044492 8.888290 2.147339 7.141194 47 H 10.706389 5.068263 13.198813 3.408811 10.746609 48 H 9.522079 5.902193 11.179454 3.409985 8.886779 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520829 8.394508 33 H 5.709007 5.019919 6.821929 6.254584 7.062820 34 H 7.066320 6.557752 8.293677 7.863600 8.651897 35 H 6.254993 4.669770 7.192698 5.859578 7.028234 36 H 7.706560 6.350936 8.763826 7.593393 8.719442 37 H 6.541208 5.516457 7.632885 6.771310 7.738047 38 H 6.935122 5.328756 7.797748 6.404054 7.570793 39 H 8.812849 7.053860 9.703376 8.130884 9.404697 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223920 9.516640 12.161602 10.598256 11.881838 42 H 9.152598 8.580197 10.278457 9.770482 10.565494 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221567 10.304607 9.045225 10.061238 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015063 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045692 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600976 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546191 40 H 13.957917 4.494147 6.149626 4.650796 6.438281 41 H 13.028265 5.806233 6.602098 6.116077 5.556460 42 H 11.840175 4.914937 3.580347 2.546722 6.846333 43 H 6.635010 5.143131 4.667250 5.397766 5.926849 44 H 11.044488 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868277 7.052323 6.736066 46 H 4.596569 5.573802 4.582414 6.085440 3.783600 47 H 2.676179 8.956407 7.685799 9.113607 8.221458 48 H 2.676178 8.048917 6.775397 8.409875 6.060295 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508453 5.357785 4.701601 43 H 6.815405 5.592373 6.667628 8.347281 9.354833 44 H 7.266329 8.338926 3.662990 4.661167 7.154568 45 H 8.031587 6.781814 7.433646 9.307547 11.178278 46 H 5.501262 4.870144 4.465336 6.052574 9.516698 47 H 9.757911 8.562256 8.810769 10.753823 13.285721 48 H 7.826648 7.162438 6.520257 8.117455 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654932 9.149024 2.249730 10.010179 0.000000 46 H 8.508131 8.074595 4.798810 7.531741 4.298448 47 H 13.207332 11.061470 4.700637 11.199031 2.451514 48 H 10.550398 10.211787 6.348173 9.065248 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114189218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3361 2812. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000451 -0.000003150 -0.000002078 2 9 0.000000321 -0.000002327 -0.000000723 3 9 -0.000000143 0.000001417 -0.000000207 4 8 -0.000000192 0.000001457 0.000000595 5 7 -0.000000096 -0.000001033 0.000003098 6 7 0.000000125 -0.000000227 -0.000001370 7 7 -0.000000083 0.000000400 0.000003605 8 7 -0.000000012 -0.000001273 0.000005353 9 7 -0.000000283 0.000002431 -0.000000030 10 6 -0.000000004 0.000000056 0.000000084 11 6 0.000000085 -0.000000379 -0.000001711 12 6 0.000000145 -0.000001431 0.000001308 13 6 -0.000000035 0.000000432 0.000000010 14 6 -0.000000018 0.000001101 -0.000002865 15 6 0.000000210 -0.000001063 -0.000001642 16 6 0.000000065 -0.000000777 -0.000000448 17 6 -0.000000251 0.000001987 0.000000334 18 6 0.000000174 -0.000001199 -0.000001500 19 6 0.000000080 -0.000000483 -0.000000502 20 6 -0.000000303 0.000002342 0.000000277 21 6 -0.000000005 -0.000001759 0.000003829 22 6 0.000000413 -0.000002809 -0.000001858 23 6 -0.000000141 0.000001088 -0.000000124 24 6 0.000000102 -0.000000438 -0.000001172 25 6 -0.000000280 0.000000309 0.000005137 26 6 0.000000182 -0.000001347 -0.000001283 27 6 -0.000000114 0.000001217 -0.000000741 28 6 0.000000118 -0.000000602 -0.000000991 29 6 -0.000000222 0.000001958 -0.000000441 30 6 -0.000000096 0.000001065 -0.000000599 31 6 -0.000000236 0.000001813 -0.000000254 32 1 0.000000242 -0.000001355 -0.000002120 33 1 0.000000142 -0.000001485 0.000001434 34 1 0.000000266 -0.000002499 0.000000879 35 1 -0.000000163 0.000002068 -0.000002433 36 1 -0.000000075 0.000001576 -0.000002907 37 1 0.000000069 0.000000724 -0.000004100 38 1 -0.000000264 0.000001559 0.000001816 39 1 -0.000000375 0.000002946 0.000000646 40 1 0.000000213 -0.000001455 -0.000000825 41 1 -0.000000452 0.000003570 0.000000530 42 1 0.000000271 -0.000003023 0.000003385 43 1 0.000000534 -0.000003811 -0.000002014 44 1 -0.000000368 0.000001183 0.000006074 45 1 0.000000383 -0.000002634 -0.000001608 46 1 -0.000000200 0.000001922 -0.000000642 47 1 0.000000206 -0.000001322 -0.000001085 48 1 -0.000000387 0.000003258 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 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 0.000000023 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= 1.50D-11 DEPred=-2.73D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.61470354D-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: 0.64472 0.35528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.229366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714663 2.562754 2 9 0 -3.569174 -1.142515 1.732023 3 9 0 -7.010380 -1.112132 -1.438037 4 8 0 -0.873536 0.290065 -1.258578 5 7 0 -2.130557 2.040721 0.730554 6 7 0 1.550236 -1.017782 0.229938 7 7 0 -1.823206 2.743065 -0.382387 8 7 0 -3.484585 3.761603 0.750849 9 7 0 8.660759 0.930108 -1.670608 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562346 0.256221 12 6 0 -1.438029 0.801599 1.025504 13 6 0 -3.038200 -0.457642 -0.476215 14 6 0 -0.805335 -2.513832 -0.940647 15 6 0 0.478390 -1.383428 0.866267 16 6 0 -3.968976 -0.907372 0.461943 17 6 0 -3.519363 -0.242649 -1.770085 18 6 0 2.652131 -0.968642 1.055297 19 6 0 -5.304182 -1.134731 0.170912 20 6 0 -4.851018 -0.456747 -2.113539 21 6 0 -3.121976 2.659729 1.390067 22 6 0 2.404190 -1.316169 2.361072 23 6 0 -5.722442 -0.899763 -1.130611 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665504 3.762675 -0.326735 26 6 0 5.113881 -0.523053 1.273433 27 6 0 4.033632 -0.211667 -0.863702 28 6 0 6.325797 -0.139670 0.723542 29 6 0 5.240603 0.173347 -1.425486 30 6 0 6.396682 0.211791 -0.633150 31 6 0 7.644520 0.607680 -1.204988 32 1 0 -1.527090 -2.012025 1.021011 33 1 0 -0.380020 1.026585 1.182309 34 1 0 -1.859191 0.401370 1.947538 35 1 0 -0.152172 -2.100690 -1.710650 36 1 0 -1.796858 -2.678078 -1.370181 37 1 0 -0.403983 -3.479847 -0.623424 38 1 0 -1.072149 1.245341 -1.315325 39 1 0 -2.815610 0.095430 -2.522216 40 1 0 -5.989093 -1.482409 0.935020 41 1 0 -5.210904 -0.286359 -3.121925 42 1 0 -3.535380 2.283100 2.315336 43 1 0 3.087301 -1.361160 3.197146 44 1 0 -2.679792 4.528955 -1.089776 45 1 0 5.081108 -0.792637 2.323764 46 1 0 3.135084 -0.242944 -1.469319 47 1 0 7.219521 -0.111021 1.337604 48 1 0 5.294186 0.445073 -2.474404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076019 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130625 4.811786 7 N 5.930782 4.755720 6.548566 2.772507 1.351440 8 N 7.156584 5.002023 6.401230 4.786121 2.189804 9 N 9.352697 12.862540 15.805361 9.564634 11.110875 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672688 2.969937 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400988 5.660020 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959372 3.843693 6.111038 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140558 5.872923 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141178 5.200957 6.618807 25 C 7.072914 5.395923 6.623948 4.017275 2.090252 26 C 4.702432 8.717195 12.437716 6.551443 7.703865 27 C 4.977164 8.087456 11.095535 4.948531 6.753676 28 C 6.077530 9.996659 13.545173 7.479563 8.732931 29 C 6.294673 9.450583 12.318246 6.117530 7.903771 30 C 6.767082 10.331819 13.496293 7.297490 8.827145 31 C 8.191656 11.723317 14.757308 8.524144 10.067376 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416382 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944289 6.934448 2.537803 5.198535 36 H 4.784365 3.888795 5.444043 3.110442 5.176051 37 H 3.821346 4.585813 7.064994 3.851770 5.940621 38 H 5.208332 4.606878 6.390252 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866894 3.475088 6.139303 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186134 6.699471 44 H 8.006081 6.396806 7.120193 4.610775 3.131544 45 H 4.433167 8.677555 12.667174 7.033008 7.910395 46 H 4.909701 7.483642 10.182676 4.049388 6.146669 47 H 6.775564 10.845067 14.532600 8.508737 9.613660 48 H 7.118543 9.938492 12.445934 6.288327 8.242855 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717269 12.703944 0.000000 10 C 3.235762 2.974539 4.501496 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587868 2.428952 3.609079 10.453280 1.547258 13 C 4.676125 3.424841 4.416670 11.841371 1.535096 14 C 3.026078 5.383557 7.029981 10.099530 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525189 4.317744 4.702917 12.939642 2.577686 17 C 5.504703 3.703666 4.731844 12.236855 2.548755 18 C 1.377609 5.989353 7.754173 6.865816 4.444595 19 C 6.855669 5.240290 5.255601 14.236374 3.867901 20 C 6.839787 4.733216 5.278858 13.589984 3.844840 21 C 6.058015 2.198941 1.324467 12.296023 3.606674 22 C 2.315168 6.471076 7.940671 7.774630 4.816461 23 C 7.399788 5.388328 5.502384 14.509187 4.332998 24 C 2.454815 6.710209 8.605058 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752177 4.127460 26 C 3.746092 7.844262 9.621070 4.833157 6.830098 27 C 2.830747 6.577588 8.655475 4.833741 5.641663 28 C 4.880647 8.714327 10.557664 3.511186 7.934386 29 C 4.216400 7.588735 9.681989 3.511445 6.933095 30 C 5.073935 8.604464 10.590376 2.591977 7.984433 31 C 6.468496 9.740348 11.731561 1.163402 9.303315 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968557 2.734477 4.159905 9.480724 2.160943 34 H 4.072878 3.303541 3.919839 11.137321 2.194398 35 H 2.799422 5.293260 7.178470 9.319609 2.833946 36 H 4.064480 5.510465 6.986894 11.066663 2.768327 37 H 3.257140 6.387247 7.988575 10.134784 3.502390 38 H 3.792949 1.917717 4.052221 9.744491 1.934181 39 H 5.279602 3.545942 4.959970 11.538153 2.710545 40 H 7.586468 6.078224 5.814305 15.074074 4.730549 41 H 7.581753 5.306503 5.862128 14.000327 4.714281 42 H 6.411567 3.228129 2.153178 12.902099 4.016854 43 H 3.359286 7.332857 8.684282 7.746507 5.836391 44 H 7.099371 2.103221 2.150446 11.912059 4.961053 45 H 4.111187 8.215473 9.827831 5.633539 7.108109 46 H 2.449407 5.889169 8.048948 5.652403 4.881291 47 H 5.847216 9.637172 11.398218 3.494347 8.904604 48 H 4.844644 7.766246 9.923127 3.495020 7.271940 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585992 6.197327 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583223 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689073 8.337983 6.625894 4.732209 27 C 5.223853 5.876639 7.086710 5.359243 4.123781 28 C 7.366349 7.826504 9.445896 7.698000 5.979922 29 C 6.586737 7.141861 8.356903 6.633955 5.509478 30 C 7.548960 8.030051 9.459903 7.706661 6.310242 31 C 8.923372 9.354432 10.760415 9.011868 7.720624 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149986 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626151 43 H 4.947982 5.465544 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982585 45 H 6.362579 6.835658 8.595072 6.947597 4.863984 46 H 4.570928 5.313057 6.256339 4.578573 3.716677 47 H 8.305854 8.711111 10.422615 8.681142 6.876337 48 H 7.049107 7.595998 8.616049 6.950661 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781934 4.309092 6.827698 4.543818 4.997726 22 C 6.662661 7.301190 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276030 9.177972 25 C 4.912269 4.342229 7.250697 5.585235 5.076678 26 C 9.127131 9.158304 2.511244 10.494081 10.524979 27 C 8.141442 7.607248 2.482764 9.440193 8.975475 28 C 10.326672 10.156572 3.780619 11.685545 11.535630 29 C 9.462911 8.776605 3.762793 10.744861 10.134655 30 C 10.483255 9.991351 4.273867 11.805502 11.364385 31 C 11.829934 11.210472 5.702423 13.137655 12.573660 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528226 4.636796 4.296986 5.490218 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102592 4.405540 5.371462 43 H 7.581445 8.341011 2.220576 8.923360 9.593657 44 H 5.798575 4.892433 7.953258 6.368210 5.533493 45 H 9.240323 9.540974 2.745890 10.611600 10.883455 46 H 7.391814 6.661240 2.670875 8.643313 8.014895 47 H 11.250930 11.180281 4.655777 12.619520 12.558973 48 H 9.811086 8.868352 4.630101 11.037159 10.191597 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823425 2.538618 9.812043 0.000000 25 C 2.090996 7.662946 5.632887 7.946843 0.000000 26 C 8.830235 3.025627 11.106180 1.403779 9.024789 27 C 8.032878 3.778118 9.783951 1.403216 7.807826 28 C 9.876300 4.409610 12.213750 2.425955 9.857731 29 C 9.167451 4.960032 11.019386 2.426837 8.751974 30 C 10.034474 5.219198 12.180156 2.803776 9.737858 31 C 11.263333 6.624126 13.451899 4.232350 10.817667 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824892 6.132038 4.663791 3.871284 34 H 2.646806 4.614907 5.108097 6.065306 4.137732 35 H 6.410598 4.871281 5.727702 4.901452 6.527718 36 H 6.153624 5.781509 4.316249 6.398546 6.582296 37 H 7.009709 4.634064 5.932965 5.355653 7.593195 38 H 3.677150 5.671169 5.124531 5.635075 3.138958 39 H 4.687798 7.285974 3.372928 7.434841 4.276839 40 H 5.058135 8.515189 2.162733 9.989964 6.336338 41 H 5.779370 9.439990 2.145523 9.850649 5.539569 42 H 1.081145 6.945165 5.175753 8.213063 3.150613 43 H 7.614999 1.080595 9.826187 2.948846 8.471492 44 H 3.136743 8.480607 6.223373 8.508403 1.081491 45 H 8.948810 2.727887 11.342878 2.165832 9.369418 46 H 7.466753 4.044492 8.888301 2.147339 7.141239 47 H 10.706370 5.068262 13.198810 3.408811 10.746592 48 H 9.522112 5.902193 11.179466 3.409985 8.886823 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708995 5.019936 6.821921 6.254599 7.062823 34 H 7.066308 6.557763 8.293668 7.863610 8.651898 35 H 6.254999 4.669763 7.192703 5.859572 7.028234 36 H 7.706565 6.350931 8.763830 7.593388 8.719441 37 H 6.541217 5.516445 7.632892 6.771298 7.738045 38 H 6.935117 5.328774 7.797746 6.404072 7.570801 39 H 8.812848 7.053870 9.703377 8.130895 9.404703 40 H 11.149481 10.261833 12.389681 11.593946 12.599083 41 H 11.223920 9.516648 12.161603 10.598265 11.881844 42 H 9.152583 8.580215 10.278445 9.770501 10.565498 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583782 8.221597 10.304601 9.045257 10.061252 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382596 3.251912 0.000000 34 H 10.015065 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045689 2.473871 4.854809 4.877635 1.774132 38 H 8.740658 4.034336 2.600975 3.460924 3.492644 39 H 10.555179 4.319271 4.530194 4.581161 3.546192 40 H 13.957920 4.494147 6.149626 4.650796 6.438283 41 H 13.028272 5.806232 6.602098 6.116077 5.556461 42 H 11.840181 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667248 5.397761 5.926850 44 H 11.044505 6.969115 4.766332 5.189953 7.122256 45 H 4.580837 6.844877 5.868254 7.052301 6.736076 46 H 4.596569 5.573801 4.582444 6.085461 3.783585 47 H 2.676179 8.956408 7.685784 9.113593 8.221465 48 H 2.676178 8.048917 6.775420 8.409893 6.060284 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931370 6.132859 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357787 4.701600 43 H 6.815406 5.592375 6.667628 8.347281 9.354830 44 H 7.266328 8.338927 3.662992 4.661167 7.154564 45 H 8.031596 6.781831 7.433632 9.307542 11.178271 46 H 5.501250 4.870121 4.465368 6.052589 9.516708 47 H 9.757918 8.562267 8.810762 10.753821 13.285716 48 H 7.826639 7.162420 6.520285 8.117470 11.943691 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807186 4.167815 9.291421 0.000000 45 H 11.654928 9.148994 2.249728 10.010153 0.000000 46 H 8.508143 8.074627 4.798811 7.531789 4.298448 47 H 13.207331 11.061449 4.700636 11.199015 2.451514 48 H 10.550411 10.211816 6.348173 9.065296 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113276564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2307 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2422 661. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003148 -0.000002102 2 9 0.000000305 -0.000002320 -0.000000769 3 9 -0.000000171 0.000001414 -0.000000216 4 8 -0.000000202 0.000001494 0.000000608 5 7 0.000000022 -0.000001055 0.000002932 6 7 0.000000061 -0.000000227 -0.000001366 7 7 -0.000000207 0.000000342 0.000003814 8 7 -0.000000088 -0.000001058 0.000005245 9 7 -0.000000246 0.000002453 -0.000000046 10 6 -0.000000024 0.000000095 0.000000094 11 6 0.000000111 -0.000000389 -0.000001667 12 6 0.000000106 -0.000001318 0.000001316 13 6 -0.000000071 0.000000396 0.000000020 14 6 -0.000000022 0.000001099 -0.000002855 15 6 0.000000179 -0.000001057 -0.000001678 16 6 0.000000135 -0.000000772 -0.000000435 17 6 -0.000000246 0.000001983 0.000000351 18 6 0.000000200 -0.000001216 -0.000001456 19 6 0.000000087 -0.000000485 -0.000000477 20 6 -0.000000276 0.000002350 0.000000262 21 6 0.000000136 -0.000001907 0.000003806 22 6 0.000000407 -0.000002807 -0.000001848 23 6 -0.000000140 0.000001090 -0.000000143 24 6 0.000000092 -0.000000446 -0.000001170 25 6 -0.000000224 0.000000242 0.000005121 26 6 0.000000256 -0.000001350 -0.000001275 27 6 -0.000000106 0.000001240 -0.000000763 28 6 0.000000138 -0.000000593 -0.000001106 29 6 -0.000000125 0.000001993 -0.000000395 30 6 -0.000000037 0.000001077 -0.000000599 31 6 -0.000000420 0.000001748 -0.000000172 32 1 0.000000242 -0.000001350 -0.000002129 33 1 0.000000119 -0.000001504 0.000001432 34 1 0.000000273 -0.000002505 0.000000880 35 1 -0.000000155 0.000002070 -0.000002447 36 1 -0.000000077 0.000001576 -0.000002910 37 1 0.000000072 0.000000719 -0.000004102 38 1 -0.000000245 0.000001533 0.000001794 39 1 -0.000000384 0.000002942 0.000000652 40 1 0.000000202 -0.000001456 -0.000000819 41 1 -0.000000453 0.000003565 0.000000537 42 1 0.000000219 -0.000003048 0.000003470 43 1 0.000000539 -0.000003808 -0.000002019 44 1 -0.000000378 0.000001191 0.000006082 45 1 0.000000372 -0.000002663 -0.000001610 46 1 -0.000000223 0.000001941 -0.000000646 47 1 0.000000180 -0.000001349 -0.000001098 48 1 -0.000000405 0.000003275 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 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 0.000000025 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.50D-11 DEPred=-5.23D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.24247081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41459 0.58541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 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0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 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0.00000 0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92412 0.00000 -0.00000 0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 0.00000 -0.00000 1.24691 D32 -2.98850 0.00000 -0.00000 0.00000 -0.00000 -2.98850 D33 -2.99423 0.00000 -0.00000 0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 0.00000 -0.00000 -0.82320 D35 1.22457 0.00000 -0.00000 0.00000 -0.00000 1.22457 D36 1.17208 0.00000 -0.00000 0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 -0.00000 0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 -0.00000 0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 -0.00000 0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 -0.00000 0.00000 -0.00000 -0.96843 D46 -3.05306 -0.00000 -0.00000 0.00000 -0.00000 -3.05306 D47 1.13009 -0.00000 -0.00000 0.00000 -0.00000 1.13009 D48 -3.09925 -0.00000 -0.00000 0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 -0.00000 0.00000 -0.00000 0.04735 D50 1.12373 0.00000 -0.00000 0.00000 -0.00000 1.12373 D51 -2.01286 0.00000 -0.00000 0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 -0.00000 0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 -0.00000 0.00000 -0.00000 2.15749 D54 1.12784 0.00000 -0.00000 0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 -0.00000 0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 -0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 -0.00000 0.00000 0.00000 3.10750 D59 1.01962 -0.00000 -0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 -0.00000 0.00000 -0.00000 -3.11780 D61 1.06214 0.00000 -0.00000 0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 D64 -1.24512 0.00000 0.00000 0.00000 0.00000 -1.24512 D65 -2.17215 0.00000 0.00000 0.00000 0.00000 -2.17215 D66 0.93811 0.00000 0.00000 0.00000 0.00000 0.93811 D67 -0.10992 0.00000 0.00000 0.00000 0.00000 -0.10992 D68 3.00034 0.00000 0.00000 0.00000 0.00000 3.00035 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 0.00000 0.00000 -0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 0.00000 0.00000 -0.00000 0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11769 0.00000 0.00001 -0.00000 0.00001 -3.11767 D90 0.02426 0.00000 0.00001 -0.00000 0.00001 0.02427 D91 0.02304 0.00000 0.00001 0.00000 0.00001 0.02305 D92 -3.11820 0.00000 0.00001 -0.00000 0.00001 -3.11819 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 -0.00000 0.00000 0.00239 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.555966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714663 2.562756 2 9 0 -3.569175 -1.142513 1.732024 3 9 0 -7.010379 -1.112134 -1.438037 4 8 0 -0.873535 0.290062 -1.258578 5 7 0 -2.130556 2.040721 0.730551 6 7 0 1.550235 -1.017782 0.229940 7 7 0 -1.823203 2.743064 -0.382391 8 7 0 -3.484583 3.761605 0.750841 9 7 0 8.660756 0.930114 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886741 -1.562347 0.256224 12 6 0 -1.438029 0.801600 1.025503 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805336 -2.513835 -0.940642 15 6 0 0.478390 -1.383428 0.866270 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519362 -0.242651 -1.770085 18 6 0 2.652131 -0.968642 1.055299 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851017 -0.456750 -2.113539 21 6 0 -3.121975 2.659731 1.390062 22 6 0 2.404190 -1.316169 2.361074 23 6 0 -5.722442 -0.899765 -1.130611 24 6 0 3.948816 -0.565555 0.491504 25 6 0 -2.665500 3.762674 -0.326741 26 6 0 5.113884 -0.523067 1.273430 27 6 0 4.033628 -0.211651 -0.863698 28 6 0 6.325799 -0.139683 0.723538 29 6 0 5.240598 0.173364 -1.425481 30 6 0 6.396680 0.211794 -0.633150 31 6 0 7.644517 0.607684 -1.204989 32 1 0 -1.527090 -2.012024 1.021015 33 1 0 -0.380020 1.026585 1.182309 34 1 0 -1.859192 0.401373 1.947537 35 1 0 -0.152173 -2.100694 -1.710646 36 1 0 -1.796858 -2.678081 -1.370177 37 1 0 -0.403984 -3.479849 -0.623418 38 1 0 -1.072147 1.245338 -1.315326 39 1 0 -2.815609 0.095426 -2.522216 40 1 0 -5.989093 -1.482408 0.935021 41 1 0 -5.210903 -0.286363 -3.121926 42 1 0 -3.535380 2.283104 2.315331 43 1 0 3.087302 -1.361159 3.197147 44 1 0 -2.679787 4.528954 -1.089783 45 1 0 5.081114 -0.792665 2.323757 46 1 0 3.135076 -0.242917 -1.469311 47 1 0 7.219525 -0.111046 1.337597 48 1 0 5.294177 0.445103 -2.474397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076022 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811785 7 N 5.930784 4.755721 6.548568 2.772507 1.351440 8 N 7.156587 5.002024 6.401231 4.786120 2.189804 9 N 9.352697 12.862539 15.805358 9.564630 11.110870 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672690 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959376 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008906 10.154259 5.140559 5.872924 23 C 7.497775 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141177 5.200956 6.618805 25 C 7.072916 5.395925 6.623949 4.017275 2.090252 26 C 4.702432 8.717197 12.437717 6.551445 7.703871 27 C 4.977163 8.087452 11.095532 4.948525 6.753663 28 C 6.077530 9.996661 13.545173 7.479564 8.732935 29 C 6.294673 9.450580 12.318242 6.117524 7.903759 30 C 6.767082 10.331818 13.496291 7.297488 8.827141 31 C 8.191656 11.723316 14.757306 8.524141 10.067371 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271140 3.895881 7.443252 2.596912 2.072905 34 H 3.416385 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944289 6.934447 2.537803 5.198535 36 H 4.784364 3.888795 5.444042 3.110442 5.176051 37 H 3.821344 4.585813 7.064994 3.851770 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866898 3.475088 6.139302 4.881645 2.131621 43 H 2.446120 6.819317 11.113510 6.186134 6.699472 44 H 8.006083 6.396807 7.120195 4.610774 3.131544 45 H 4.433167 8.677560 12.667177 7.033013 7.910409 46 H 4.909701 7.483636 10.182671 4.049376 6.146648 47 H 6.775565 10.845071 14.532601 8.508740 9.613669 48 H 7.118542 9.938487 12.445929 6.288317 8.242836 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613534 10.717262 12.703937 0.000000 10 C 3.235761 2.974540 4.501496 10.398834 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587867 2.428952 3.609079 10.453277 1.547258 13 C 4.676124 3.424842 4.416670 11.841368 1.535096 14 C 3.026079 5.383557 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317745 4.702917 12.939640 2.577686 17 C 5.504702 3.703667 4.731844 12.236852 2.548755 18 C 1.377609 5.989352 7.754172 6.865815 4.444595 19 C 6.855669 5.240291 5.255602 14.236372 3.867901 20 C 6.839787 4.733217 5.278858 13.589981 3.844840 21 C 6.058014 2.198941 1.324467 12.296017 3.606673 22 C 2.315168 6.471076 7.940673 7.774630 4.816462 23 C 7.399787 5.388330 5.502385 14.509184 4.332998 24 C 2.454815 6.710206 8.605056 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752168 4.127460 26 C 3.746092 7.844267 9.621078 4.833156 6.830101 27 C 2.830747 6.577573 8.655460 4.833741 5.641658 28 C 4.880646 8.714330 10.557670 3.511186 7.934387 29 C 4.216400 7.588720 9.681974 3.511445 6.933090 30 C 5.073935 8.604458 10.590371 2.591977 7.984431 31 C 6.468496 9.740341 11.731554 1.163402 9.303313 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480721 2.160943 34 H 4.072877 3.303541 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064481 5.510466 6.986894 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134787 3.502390 38 H 3.792947 1.917717 4.052220 9.744485 1.934181 39 H 5.279601 3.545943 4.959970 11.538149 2.710545 40 H 7.586467 6.078226 5.814307 15.074072 4.730549 41 H 7.581752 5.306504 5.862128 14.000323 4.714281 42 H 6.411566 3.228129 2.153178 12.902094 4.016854 43 H 3.359286 7.332858 8.684284 7.746507 5.836391 44 H 7.099368 2.103221 2.150446 11.912049 4.961053 45 H 4.111186 8.215486 9.827848 5.633539 7.108115 46 H 2.449407 5.889144 8.048923 5.652403 4.881282 47 H 5.847215 9.637180 11.398230 3.494347 8.904607 48 H 4.844644 7.766223 9.923103 3.495020 7.271932 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583222 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689078 8.337985 6.625891 4.732209 27 C 5.223852 5.876630 7.086705 5.359247 4.123780 28 C 7.366349 7.826508 9.445897 7.697998 5.979922 29 C 6.586737 7.141852 8.356899 6.633959 5.509478 30 C 7.548960 8.030048 9.459901 7.706662 6.310242 31 C 8.923371 9.354429 10.760412 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362578 6.835669 8.595076 6.947591 4.863984 46 H 4.570928 5.313041 6.256331 4.578581 3.716677 47 H 8.305854 8.711118 10.422618 8.681138 6.876337 48 H 7.049106 7.595985 8.616042 6.950667 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309091 6.827698 4.543818 4.997725 22 C 6.662662 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809785 1.470284 9.276029 9.177971 25 C 4.912270 4.342229 7.250696 5.585237 5.076679 26 C 9.127133 9.158305 2.511244 10.494083 10.524980 27 C 8.141439 7.607243 2.482764 9.440190 8.975471 28 C 10.326673 10.156572 3.780619 11.685546 11.535630 29 C 9.462907 8.776600 3.762793 10.744858 10.134651 30 C 10.483253 9.991348 4.273867 11.805500 11.364383 31 C 11.829932 11.210469 5.702423 13.137653 12.573658 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798444 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569251 4.994398 36 H 3.348160 3.009695 5.347768 4.130159 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803157 7.102593 4.405539 5.371461 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798577 4.892434 7.953256 6.368212 5.533494 45 H 9.240327 9.540978 2.745890 10.611603 10.883458 46 H 7.391807 6.661232 2.670874 8.643307 8.014889 47 H 11.250932 11.180282 4.655777 12.619522 12.558975 48 H 9.811081 8.868345 4.630101 11.037154 10.191591 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823424 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632888 7.946841 0.000000 26 C 8.830242 3.025627 11.106181 1.403779 9.024796 27 C 8.032865 3.778118 9.783947 1.403216 7.807810 28 C 9.876306 4.409610 12.213750 2.425955 9.857735 29 C 9.167439 4.960032 11.019382 2.426836 8.751958 30 C 10.034470 5.219198 12.180154 2.803776 9.737852 31 C 11.263328 6.624126 13.451897 4.232350 10.817659 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663790 3.871284 34 H 2.646806 4.614909 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398546 6.582296 37 H 7.009709 4.634063 5.932965 5.355654 7.593195 38 H 3.677149 5.671169 5.124532 5.635072 3.138958 39 H 4.687797 7.285974 3.372928 7.434840 4.276839 40 H 5.058136 8.515190 2.162733 9.989963 6.336339 41 H 5.779370 9.439990 2.145523 9.850648 5.539569 42 H 1.081145 6.945168 5.175752 8.213063 3.150613 43 H 7.615001 1.080595 9.826187 2.948846 8.471493 44 H 3.136743 8.480607 6.223375 8.508400 1.081491 45 H 8.948827 2.727888 11.342881 2.165832 9.369434 46 H 7.466731 4.044492 8.888295 2.147339 7.141213 47 H 10.706381 5.068262 13.198812 3.408811 10.746602 48 H 9.522092 5.902193 11.179460 3.409985 8.886798 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520829 8.394508 33 H 5.709001 5.019926 6.821925 6.254590 7.062821 34 H 7.066314 6.557756 8.293672 7.863603 8.651897 35 H 6.254995 4.669767 7.192700 5.859576 7.028234 36 H 7.706562 6.350934 8.763827 7.593391 8.719442 37 H 6.541212 5.516452 7.632888 6.771305 7.738046 38 H 6.935120 5.328764 7.797747 6.404062 7.570797 39 H 8.812849 7.053865 9.703377 8.130889 9.404700 40 H 11.149482 10.261830 12.389682 11.593943 12.599082 41 H 11.223921 9.516644 12.161603 10.598261 11.881841 42 H 9.152591 8.580205 10.278452 9.770490 10.565496 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583788 8.221580 10.304605 9.045239 10.061244 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382593 3.251912 0.000000 34 H 10.015062 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740653 4.034336 2.600975 3.460924 3.492644 39 H 10.555176 4.319272 4.530194 4.581160 3.546192 40 H 13.957918 4.494147 6.149626 4.650796 6.438282 41 H 13.028269 5.806232 6.602098 6.116077 5.556461 42 H 11.840177 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667249 5.397763 5.926850 44 H 11.044496 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868267 7.052313 6.736070 46 H 4.596569 5.573801 4.582426 6.085448 3.783594 47 H 2.676179 8.956407 7.685792 9.113600 8.221461 48 H 2.676178 8.048917 6.775406 8.409882 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712108 2.412165 0.000000 40 H 4.931370 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508453 5.357786 4.701600 43 H 6.815406 5.592374 6.667628 8.347282 9.354831 44 H 7.266329 8.338927 3.662991 4.661167 7.154566 45 H 8.031591 6.781821 7.433640 9.307545 11.178275 46 H 5.501257 4.870135 4.465350 6.052581 9.516703 47 H 9.757914 8.562261 8.810767 10.753823 13.285718 48 H 7.826645 7.162431 6.520269 8.117462 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610399 0.000000 44 H 5.807187 4.167815 9.291422 0.000000 45 H 11.654931 9.149011 2.249729 10.010168 0.000000 46 H 8.508137 8.074608 4.798811 7.531761 4.298448 47 H 13.207332 11.061461 4.700636 11.199025 2.451514 48 H 10.550405 10.211799 6.348173 9.065269 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114024359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.88D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003141 -0.000002104 2 9 0.000000309 -0.000002321 -0.000000762 3 9 -0.000000160 0.000001414 -0.000000213 4 8 -0.000000191 0.000001473 0.000000597 5 7 -0.000000003 -0.000001070 0.000003005 6 7 0.000000082 -0.000000236 -0.000001348 7 7 -0.000000164 0.000000391 0.000003686 8 7 -0.000000020 -0.000001152 0.000005235 9 7 -0.000000292 0.000002442 -0.000000025 10 6 -0.000000006 0.000000063 0.000000082 11 6 0.000000110 -0.000000383 -0.000001663 12 6 0.000000129 -0.000001378 0.000001306 13 6 -0.000000045 0.000000422 0.000000018 14 6 -0.000000024 0.000001093 -0.000002850 15 6 0.000000200 -0.000001063 -0.000001667 16 6 0.000000099 -0.000000786 -0.000000397 17 6 -0.000000266 0.000001986 0.000000318 18 6 0.000000195 -0.000001191 -0.000001485 19 6 0.000000078 -0.000000481 -0.000000499 20 6 -0.000000299 0.000002343 0.000000277 21 6 0.000000043 -0.000001808 0.000003829 22 6 0.000000415 -0.000002818 -0.000001861 23 6 -0.000000118 0.000001099 -0.000000144 24 6 0.000000095 -0.000000445 -0.000001169 25 6 -0.000000278 0.000000278 0.000005181 26 6 0.000000207 -0.000001354 -0.000001281 27 6 -0.000000118 0.000001229 -0.000000738 28 6 0.000000111 -0.000000625 -0.000000977 29 6 -0.000000242 0.000001972 -0.000000451 30 6 -0.000000103 0.000001057 -0.000000582 31 6 -0.000000193 0.000001818 -0.000000276 32 1 0.000000244 -0.000001350 -0.000002133 33 1 0.000000131 -0.000001491 0.000001433 34 1 0.000000262 -0.000002508 0.000000893 35 1 -0.000000153 0.000002073 -0.000002449 36 1 -0.000000081 0.000001575 -0.000002912 37 1 0.000000069 0.000000724 -0.000004104 38 1 -0.000000262 0.000001550 0.000001808 39 1 -0.000000376 0.000002945 0.000000649 40 1 0.000000208 -0.000001455 -0.000000818 41 1 -0.000000448 0.000003568 0.000000539 42 1 0.000000240 -0.000003045 0.000003448 43 1 0.000000539 -0.000003810 -0.000002012 44 1 -0.000000369 0.000001173 0.000006088 45 1 0.000000381 -0.000002639 -0.000001612 46 1 -0.000000205 0.000001927 -0.000000647 47 1 0.000000204 -0.000001325 -0.000001087 48 1 -0.000000388 0.000003265 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000008 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= 1.46D-11 DEPred=-4.56D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.20868547D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93581 0.06419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.094138D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714667 2.562755 2 9 0 -3.569174 -1.142511 1.732025 3 9 0 -7.010380 -1.112132 -1.438034 4 8 0 -0.873536 0.290060 -1.258580 5 7 0 -2.130554 2.040721 0.730549 6 7 0 1.550235 -1.017783 0.229940 7 7 0 -1.823202 2.743063 -0.382393 8 7 0 -3.484579 3.761606 0.750841 9 7 0 8.660755 0.930120 -1.670606 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256223 12 6 0 -1.438027 0.801599 1.025502 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805336 -2.513836 -0.940643 15 6 0 0.478389 -1.383430 0.866269 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519363 -0.242652 -1.770085 18 6 0 2.652131 -0.968644 1.055299 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851018 -0.456750 -2.113538 21 6 0 -3.121972 2.659732 1.390061 22 6 0 2.404190 -1.316173 2.361073 23 6 0 -5.722443 -0.899763 -1.130609 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326742 26 6 0 5.113883 -0.523066 1.273431 27 6 0 4.033627 -0.211652 -0.863697 28 6 0 6.325798 -0.139681 0.723539 29 6 0 5.240597 0.173365 -1.425480 30 6 0 6.396680 0.211797 -0.633149 31 6 0 7.644516 0.607688 -1.204987 32 1 0 -1.527091 -2.012025 1.021014 33 1 0 -0.380018 1.026584 1.182306 34 1 0 -1.859190 0.401373 1.947536 35 1 0 -0.152173 -2.100695 -1.710647 36 1 0 -1.796859 -2.678082 -1.370178 37 1 0 -0.403986 -3.479851 -0.623419 38 1 0 -1.072147 1.245337 -1.315328 39 1 0 -2.815610 0.095424 -2.522216 40 1 0 -5.989094 -1.482405 0.935024 41 1 0 -5.210904 -0.286363 -3.121924 42 1 0 -3.535376 2.283106 2.315332 43 1 0 3.087302 -1.361163 3.197146 44 1 0 -2.679785 4.528953 -1.089785 45 1 0 5.081113 -0.792664 2.323758 46 1 0 3.135076 -0.242919 -1.469311 47 1 0 7.219524 -0.111042 1.337599 48 1 0 5.294177 0.445104 -2.474396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076023 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811783 7 N 5.930786 4.755720 6.548566 2.772507 1.351440 8 N 7.156588 5.002024 6.401231 4.786121 2.189804 9 N 9.352697 12.862537 15.805359 9.564629 11.110865 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672691 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260417 9.980051 4.400988 5.660019 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959376 3.843694 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140560 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641462 11.141178 5.200956 6.618803 25 C 7.072918 5.395924 6.623948 4.017275 2.090252 26 C 4.702432 8.717196 12.437717 6.551445 7.703868 27 C 4.977163 8.087451 11.095532 4.948525 6.753661 28 C 6.077530 9.996659 13.545173 7.479564 8.732931 29 C 6.294673 9.450579 12.318243 6.117523 7.903755 30 C 6.767082 10.331817 13.496291 7.297487 8.827137 31 C 8.191656 11.723314 14.757306 8.524140 10.067367 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596912 2.072905 34 H 3.416385 2.313886 6.347247 3.356052 2.059650 35 H 4.384925 4.944290 6.934449 2.537802 5.198535 36 H 4.784364 3.888796 5.444043 3.110442 5.176051 37 H 3.821343 4.585814 7.064994 3.851770 5.940621 38 H 5.208335 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866898 3.475089 6.139303 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186135 6.699473 44 H 8.006084 6.396806 7.120194 4.610774 3.131544 45 H 4.433167 8.677558 12.667176 7.033013 7.910406 46 H 4.909701 7.483636 10.182672 4.049376 6.146646 47 H 6.775565 10.845069 14.532601 8.508739 9.613665 48 H 7.118542 9.938486 12.445930 6.288317 8.242833 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613534 10.717258 12.703931 0.000000 10 C 3.235761 2.974539 4.501497 10.398833 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587865 2.428953 3.609079 10.453273 1.547258 13 C 4.676124 3.424842 4.416671 11.841368 1.535096 14 C 3.026079 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873520 2.558837 16 C 5.525188 4.317744 4.702917 12.939639 2.577686 17 C 5.504702 3.703667 4.731845 12.236852 2.548755 18 C 1.377609 5.989351 7.754171 6.865816 4.444595 19 C 6.855669 5.240290 5.255602 14.236371 3.867901 20 C 6.839787 4.733216 5.278859 13.589982 3.844841 21 C 6.058012 2.198941 1.324467 12.296011 3.606674 22 C 2.315168 6.471077 7.940672 7.774630 4.816462 23 C 7.399787 5.388329 5.502385 14.509184 4.332998 24 C 2.454815 6.710204 8.605053 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752164 4.127460 26 C 3.746092 7.844265 9.621074 4.833156 6.830100 27 C 2.830747 6.577571 8.655457 4.833741 5.641657 28 C 4.880646 8.714328 10.557665 3.511186 7.934386 29 C 4.216400 7.588718 9.681970 3.511445 6.933089 30 C 5.073935 8.604455 10.590366 2.591977 7.984430 31 C 6.468496 9.740338 11.731548 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480716 2.160943 34 H 4.072875 3.303541 3.919839 11.137314 2.194398 35 H 2.799423 5.293259 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986894 11.066665 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792947 1.917717 4.052221 9.744484 1.934181 39 H 5.279601 3.545943 4.959971 11.538150 2.710545 40 H 7.586467 6.078225 5.814306 15.074072 4.730549 41 H 7.581752 5.306504 5.862129 14.000324 4.714281 42 H 6.411564 3.228129 2.153178 12.902088 4.016854 43 H 3.359286 7.332859 8.684284 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912045 4.961052 45 H 4.111186 8.215485 9.827844 5.633539 7.108114 46 H 2.449407 5.889143 8.048921 5.652403 4.881281 47 H 5.847215 9.637177 11.398224 3.494347 8.904606 48 H 4.844644 7.766221 9.923099 3.495020 7.271931 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583219 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689075 8.337984 6.625892 4.732209 27 C 5.223852 5.876628 7.086705 5.359248 4.123780 28 C 7.366349 7.826504 9.445896 7.697999 5.979922 29 C 6.586737 7.141850 8.356898 6.633960 5.509478 30 C 7.548960 8.030045 9.459901 7.706663 6.310242 31 C 8.923371 9.354426 10.760412 9.011870 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835666 8.595075 6.947592 4.863984 46 H 4.570928 5.313039 6.256332 4.578582 3.716677 47 H 8.305854 8.711114 10.422617 8.681140 6.876337 48 H 7.049106 7.595982 8.616042 6.950668 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309092 6.827696 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809785 1.470284 9.276029 9.177971 25 C 4.912269 4.342229 7.250695 5.585236 5.076679 26 C 9.127131 9.158305 2.511244 10.494082 10.524980 27 C 8.141438 7.607244 2.482764 9.440190 8.975472 28 C 10.326672 10.156572 3.780619 11.685545 11.535630 29 C 9.462907 8.776601 3.762793 10.744858 10.134652 30 C 10.483253 9.991349 4.273867 11.805500 11.364383 31 C 11.829931 11.210469 5.702423 13.137653 12.573658 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102591 4.405541 5.371463 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953256 6.368211 5.533494 45 H 9.240326 9.540977 2.745890 10.611602 10.883458 46 H 7.391807 6.661233 2.670874 8.643307 8.014890 47 H 11.250931 11.180282 4.655777 12.619521 12.558975 48 H 9.811080 8.868345 4.630101 11.037154 10.191592 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823421 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946839 0.000000 26 C 8.830238 3.025627 11.106181 1.403779 9.024793 27 C 8.032862 3.778118 9.783948 1.403216 7.807808 28 C 9.876301 4.409610 12.213750 2.425955 9.857732 29 C 9.167435 4.960032 11.019382 2.426836 8.751955 30 C 10.034465 5.219198 12.180154 2.803776 9.737848 31 C 11.263322 6.624126 13.451897 4.232350 10.817655 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663787 3.871284 34 H 2.646806 4.614908 5.108097 6.065303 4.137732 35 H 6.410598 4.871280 5.727703 4.901452 6.527717 36 H 6.153625 5.781508 4.316250 6.398547 6.582296 37 H 7.009709 4.634063 5.932965 5.355655 7.593195 38 H 3.677149 5.671170 5.124531 5.635072 3.138958 39 H 4.687798 7.285974 3.372928 7.434841 4.276840 40 H 5.058136 8.515189 2.162733 9.989963 6.336338 41 H 5.779371 9.439991 2.145523 9.850649 5.539569 42 H 1.081145 6.945166 5.175753 8.213059 3.150613 43 H 7.615000 1.080595 9.826187 2.948846 8.471494 44 H 3.136743 8.480608 6.223374 8.508398 1.081491 45 H 8.948823 2.727888 11.342880 2.165832 9.369431 46 H 7.466729 4.044492 8.888296 2.147339 7.141212 47 H 10.706376 5.068262 13.198812 3.408811 10.746598 48 H 9.522089 5.902193 11.179461 3.409985 8.886795 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019922 6.821921 6.254586 7.062817 34 H 7.066311 6.557753 8.293668 7.863600 8.651893 35 H 6.254996 4.669768 7.192701 5.859577 7.028236 36 H 7.706563 6.350935 8.763829 7.593392 8.719443 37 H 6.541214 5.516454 7.632890 6.771307 7.738049 38 H 6.935120 5.328763 7.797746 6.404061 7.570796 39 H 8.812849 7.053866 9.703378 8.130890 9.404700 40 H 11.149481 10.261830 12.389681 11.593943 12.599082 41 H 11.223921 9.516645 12.161604 10.598262 11.881842 42 H 9.152586 8.580201 10.278446 9.770485 10.565490 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583786 8.221579 10.304602 9.045236 10.061241 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382588 3.251912 0.000000 34 H 10.015059 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527047 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740652 4.034336 2.600975 3.460924 3.492644 39 H 10.555176 4.319271 4.530194 4.581161 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438284 41 H 13.028270 5.806232 6.602098 6.116077 5.556462 42 H 11.840171 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667250 5.397762 5.926849 44 H 11.044492 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868264 7.052309 6.736071 46 H 4.596569 5.573801 4.582423 6.085446 3.783595 47 H 2.676179 8.956407 7.685788 9.113596 8.221462 48 H 2.676178 8.048917 6.775402 8.409879 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420187 7.187038 4.508453 5.357787 4.701601 43 H 6.815405 5.592373 6.667630 8.347282 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031592 6.781823 7.433640 9.307545 11.178273 46 H 5.501258 4.870136 4.465350 6.052582 9.516703 47 H 9.757915 8.562263 8.810766 10.753823 13.285717 48 H 7.826646 7.162433 6.520268 8.117463 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807187 4.167815 9.291423 0.000000 45 H 11.654931 9.149006 2.249729 10.010166 0.000000 46 H 8.508138 8.074606 4.798811 7.531760 4.298448 47 H 13.207333 11.061454 4.700636 11.199021 2.451514 48 H 10.550406 10.211794 6.348173 9.065266 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114497621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3363 2947. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000474 -0.000003108 -0.000002076 2 9 0.000000293 -0.000002337 -0.000000774 3 9 -0.000000175 0.000001389 -0.000000239 4 8 -0.000000204 0.000001518 0.000000612 5 7 0.000000033 -0.000000992 0.000002862 6 7 0.000000099 -0.000000287 -0.000001392 7 7 -0.000000156 0.000000362 0.000003963 8 7 -0.000000195 -0.000001051 0.000005210 9 7 -0.000000291 0.000002357 -0.000000049 10 6 -0.000000051 0.000000096 0.000000106 11 6 0.000000101 -0.000000392 -0.000001682 12 6 0.000000073 -0.000001284 0.000001330 13 6 -0.000000086 0.000000405 0.000000003 14 6 -0.000000023 0.000001095 -0.000002858 15 6 0.000000178 -0.000001049 -0.000001661 16 6 0.000000164 -0.000000758 -0.000000451 17 6 -0.000000223 0.000002008 0.000000398 18 6 0.000000204 -0.000001208 -0.000001437 19 6 0.000000090 -0.000000522 -0.000000486 20 6 -0.000000269 0.000002366 0.000000255 21 6 0.000000150 -0.000002050 0.000003806 22 6 0.000000404 -0.000002784 -0.000001867 23 6 -0.000000141 0.000001088 -0.000000120 24 6 0.000000087 -0.000000432 -0.000001160 25 6 -0.000000157 0.000000243 0.000005099 26 6 0.000000216 -0.000001351 -0.000001286 27 6 -0.000000137 0.000001249 -0.000000721 28 6 0.000000120 -0.000000643 -0.000000992 29 6 -0.000000234 0.000001982 -0.000000462 30 6 -0.000000120 0.000001040 -0.000000546 31 6 -0.000000169 0.000001881 -0.000000274 32 1 0.000000251 -0.000001354 -0.000002133 33 1 0.000000113 -0.000001503 0.000001441 34 1 0.000000281 -0.000002507 0.000000862 35 1 -0.000000158 0.000002074 -0.000002445 36 1 -0.000000074 0.000001572 -0.000002908 37 1 0.000000077 0.000000720 -0.000004104 38 1 -0.000000238 0.000001523 0.000001800 39 1 -0.000000390 0.000002957 0.000000656 40 1 0.000000203 -0.000001472 -0.000000825 41 1 -0.000000456 0.000003574 0.000000529 42 1 0.000000201 -0.000003048 0.000003455 43 1 0.000000529 -0.000003802 -0.000002025 44 1 -0.000000379 0.000001213 0.000006080 45 1 0.000000379 -0.000002649 -0.000001616 46 1 -0.000000212 0.000001945 -0.000000647 47 1 0.000000206 -0.000001347 -0.000001100 48 1 -0.000000387 0.000003270 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001646 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 0.000000070 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 5.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.29951687D-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= 4.19018973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30695 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R9 2.53607 -0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 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-0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.501995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751487 -1.714535 2.562799 2 9 0 -3.569201 -1.142563 1.731996 3 9 0 -7.010334 -1.112205 -1.438143 4 8 0 -0.873525 0.290124 -1.258520 5 7 0 -2.130628 2.040732 0.730599 6 7 0 1.550250 -1.017753 0.229954 7 7 0 -1.823244 2.743104 -0.382315 8 7 0 -3.484705 3.761576 0.750860 9 7 0 8.660800 0.929929 -1.670701 10 6 0 -1.561276 -0.209860 -0.138807 11 6 0 -0.886728 -1.562305 0.256257 12 6 0 -1.438084 0.801621 1.025555 13 6 0 -3.038192 -0.457635 -0.476217 14 6 0 -0.805309 -2.513790 -0.940610 15 6 0 0.478402 -1.383366 0.866299 16 6 0 -3.968979 -0.907405 0.461912 17 6 0 -3.519331 -0.242627 -1.770093 18 6 0 2.652147 -0.968591 1.055309 19 6 0 -5.304173 -1.134792 0.170846 20 6 0 -4.850973 -0.456751 -2.113582 21 6 0 -3.122096 2.659700 1.390076 22 6 0 2.404204 -1.316060 2.361099 23 6 0 -5.722409 -0.899809 -1.130683 24 6 0 3.948837 -0.565546 0.491495 25 6 0 -2.665572 3.762689 -0.326684 26 6 0 5.113917 -0.523090 1.273404 27 6 0 4.033641 -0.211658 -0.863711 28 6 0 6.325838 -0.139753 0.723491 29 6 0 5.240617 0.173311 -1.425516 30 6 0 6.396712 0.211709 -0.633201 31 6 0 7.644556 0.607546 -1.205062 32 1 0 -1.527070 -2.011991 1.021048 33 1 0 -0.380084 1.026626 1.182392 34 1 0 -1.859264 0.401373 1.947573 35 1 0 -0.152158 -2.100635 -1.710617 36 1 0 -1.796830 -2.678057 -1.370140 37 1 0 -0.403935 -3.479796 -0.623389 38 1 0 -1.072146 1.245399 -1.315255 39 1 0 -2.815569 0.095483 -2.522201 40 1 0 -5.989093 -1.482503 0.934931 41 1 0 -5.210841 -0.286351 -3.121972 42 1 0 -3.535533 2.283043 2.315318 43 1 0 3.087317 -1.361019 3.197174 44 1 0 -2.679845 4.528983 -1.089712 45 1 0 5.081152 -0.792682 2.323733 46 1 0 3.135081 -0.242900 -1.469313 47 1 0 7.219574 -0.111142 1.337537 48 1 0 5.294192 0.445037 -2.474435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753068 4.678899 0.000000 4 O 4.611052 4.273458 6.297556 0.000000 5 N 5.075980 3.633958 6.201288 2.932836 0.000000 6 N 2.562361 5.336711 8.722102 3.130620 4.811843 7 N 5.930724 4.755743 6.548594 2.772510 1.351440 8 N 7.156552 5.002035 6.401214 4.786110 2.189804 9 N 9.352698 12.862601 15.805342 9.564653 11.111033 10 C 3.861554 2.898551 5.674040 1.405967 2.478950 11 C 2.833207 3.090251 6.369626 2.392951 3.841114 12 C 3.672653 2.969944 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919231 14 C 3.916159 4.081934 6.380777 2.822703 5.029222 15 C 1.749961 4.146144 7.839971 3.023761 4.306959 16 C 5.229531 1.352123 3.591934 3.738422 3.484715 17 C 6.259422 3.616214 3.612957 2.746966 3.660011 18 C 2.538005 6.260459 9.980054 4.400969 5.660070 19 C 6.536709 2.333962 2.345280 4.868687 4.524230 20 C 7.405276 4.111173 2.355563 4.136308 4.661229 21 C 5.959350 3.843699 6.111013 4.205475 1.342028 22 C 1.711999 6.008947 10.154276 5.140523 5.872928 23 C 7.497794 3.590287 1.341042 4.994393 5.001204 24 C 3.979136 7.641510 11.141174 5.200951 6.618893 25 C 7.072863 5.395944 6.623963 4.017270 2.090252 26 C 4.702433 8.717258 12.437725 6.551443 7.703976 27 C 4.977163 8.087490 11.095510 4.948529 6.753762 28 C 6.077531 9.996725 13.545176 7.479571 8.733062 29 C 6.294673 9.450624 12.318218 6.117537 7.903881 30 C 6.767082 10.331874 13.496279 7.297501 8.827276 31 C 8.191656 11.723375 14.757291 8.524160 10.067523 32 H 2.767182 2.330591 6.076465 3.305040 4.107701 33 H 3.271076 3.895884 7.443253 2.596915 2.072904 34 H 3.416371 2.313892 6.347244 3.356052 2.059650 35 H 4.384944 4.944256 6.934394 2.537813 5.198538 36 H 4.784381 3.888738 5.444000 3.110474 5.176049 37 H 3.821380 4.585782 7.064971 3.851779 5.940621 38 H 5.208277 4.606885 6.390264 0.977353 2.436895 39 H 6.469720 4.494320 4.497749 2.325147 3.851473 40 H 6.938242 2.570359 2.609892 5.841444 5.229023 41 H 8.360962 5.195102 2.599133 4.755742 5.453928 42 H 5.866892 3.475079 6.139252 4.881632 2.131621 43 H 2.446120 6.819362 11.113533 6.186093 6.699467 44 H 8.006023 6.396830 7.120221 4.610772 3.131544 45 H 4.433166 8.677625 12.667195 7.033007 7.910505 46 H 4.909701 7.483660 10.182638 4.049379 6.146729 47 H 6.775565 10.845142 14.532612 8.508747 9.613803 48 H 7.118542 9.938524 12.445893 6.288336 8.242962 6 7 8 9 10 6 N 0.000000 7 N 5.089143 0.000000 8 N 6.961616 2.254290 0.000000 9 N 7.613533 10.717403 12.704152 0.000000 10 C 3.235780 2.974546 4.501488 10.398878 0.000000 11 C 2.497216 4.452121 5.944563 10.053839 1.562113 12 C 3.587930 2.428951 3.609079 10.453407 1.547258 13 C 4.676132 3.424858 4.416654 11.841391 1.535095 14 C 3.026054 5.383570 7.029968 10.099478 2.553912 15 C 1.299024 4.887163 6.495381 8.873519 2.558836 16 C 5.525203 4.317768 4.702914 12.939674 2.577686 17 C 5.504695 3.703678 4.731812 12.236845 2.548754 18 C 1.377609 5.989371 7.754232 6.865815 4.444606 19 C 6.855677 5.240318 5.255598 14.236391 3.867901 20 C 6.839776 4.733234 5.278826 13.589961 3.844840 21 C 6.058082 2.198941 1.324467 12.296223 3.606663 22 C 2.315168 6.471047 7.940687 7.774630 4.816456 23 C 7.399784 5.388354 5.502367 14.509179 4.332998 24 C 2.454814 6.710262 8.605161 5.395752 5.557440 25 C 6.398096 1.323694 1.353544 11.752345 4.127459 26 C 3.746091 7.844337 9.621211 4.833157 6.830128 27 C 2.830747 6.577649 8.655574 4.833741 5.641683 28 C 4.880646 8.714425 10.557834 3.511186 7.934421 29 C 4.216399 7.588823 9.682122 3.511444 6.933122 30 C 5.073934 8.604567 10.590542 2.591977 7.984467 31 C 6.468495 9.740470 11.731751 1.163402 9.303354 32 H 3.329299 4.966697 6.102411 10.940434 2.143388 33 H 2.968638 2.734468 4.159909 9.480879 2.160944 34 H 4.072949 3.303540 3.919840 11.137461 2.194398 35 H 2.799400 5.293272 7.178458 9.319557 2.833943 36 H 4.064462 5.510488 6.986876 11.066613 2.768332 37 H 3.257098 6.387256 7.988565 10.134691 3.502390 38 H 3.792952 1.917719 4.052212 9.744542 1.934182 39 H 5.279586 3.545944 4.959930 11.538128 2.710544 40 H 7.586479 6.078256 5.814311 15.074100 4.730549 41 H 7.581735 5.306518 5.862089 14.000283 4.714281 42 H 6.411644 3.228129 2.153178 12.902318 4.016838 43 H 3.359285 7.332815 8.684291 7.746507 5.836382 44 H 7.099402 2.103221 2.150446 11.912219 4.961054 45 H 4.111185 8.215544 9.827975 5.633540 7.108139 46 H 2.449408 5.889208 8.049010 5.652403 4.881302 47 H 5.847215 9.637280 11.398409 3.494347 8.904643 48 H 4.844644 7.766335 9.923254 3.495019 7.271966 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.526977 2.530096 0.000000 14 C 1.531158 3.906169 3.070701 0.000000 15 C 1.505905 2.910747 3.876308 2.488110 0.000000 16 C 3.157762 3.105462 1.395974 3.815279 4.491021 17 C 3.574667 3.638364 1.397083 3.634851 4.922776 18 C 3.676223 4.456964 5.914948 4.280810 2.221020 19 C 4.438906 4.407592 2.451918 4.834951 5.829547 20 C 4.749066 4.804736 2.442773 4.687715 6.175803 21 C 4.909964 2.534015 3.634263 6.128997 5.439146 22 C 3.914234 4.586004 6.197333 4.757816 2.438785 23 C 5.074083 5.089171 2.798011 5.178700 6.532367 24 C 4.942828 5.583304 7.054550 5.333711 3.585139 25 C 5.644437 3.478966 4.239380 6.575080 6.147330 26 C 6.174325 6.689171 8.338005 6.625856 4.732209 27 C 5.223850 5.876720 7.086712 5.359213 4.123780 28 C 7.366347 7.826616 9.445920 7.697957 5.979922 29 C 6.586734 7.141958 8.356909 6.633917 5.509477 30 C 7.548957 8.030162 9.459920 7.706617 6.310242 31 C 8.923368 9.354553 10.760433 9.011819 7.720623 32 H 1.094149 2.815022 2.634638 2.149615 2.107376 33 H 2.795886 1.092973 3.466922 4.150000 2.577784 34 H 2.768105 1.089820 2.828873 4.236815 3.133549 35 H 2.167484 4.190863 3.542935 1.090969 2.748195 36 H 2.172177 4.239835 2.696359 1.092975 3.443046 37 H 2.164171 4.703085 4.011786 1.093114 2.718954 38 H 3.222923 2.410445 2.733066 3.787224 3.751504 39 H 3.766765 3.870745 2.131092 3.653886 4.951684 40 H 5.147921 5.092849 3.427755 5.608282 6.468619 41 H 5.633688 5.711336 3.427793 5.397086 7.034005 42 H 5.103195 2.873568 3.943518 6.408182 5.626179 43 H 4.947983 5.465546 7.199428 5.796781 3.498559 44 H 6.490816 4.462013 5.036979 7.289497 6.982577 45 H 6.362575 6.835752 8.595099 6.947559 4.863983 46 H 4.570926 5.313119 6.256329 4.578552 3.716677 47 H 8.305852 8.711229 10.422645 8.681095 6.876337 48 H 7.049104 7.596093 8.616050 6.950624 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647946 6.826205 0.000000 19 C 1.385340 2.783678 8.007055 0.000000 20 C 2.759378 1.391798 8.160923 2.425642 0.000000 21 C 3.781923 4.309057 6.827770 4.543804 4.997690 22 C 6.662686 7.301184 1.373789 8.015557 8.567309 23 C 2.368740 2.386270 8.655431 1.387125 1.386287 24 C 7.925248 7.809775 1.470284 9.276047 9.177958 25 C 4.912284 4.342222 7.250728 5.585255 5.076678 26 C 9.127169 9.158303 2.511244 10.494113 10.524975 27 C 8.141454 7.607226 2.482763 9.440194 8.975445 28 C 10.326712 10.156569 3.780619 11.685575 11.535622 29 C 9.462927 8.776584 3.762792 10.744864 10.134624 30 C 10.483284 9.991339 4.273867 11.805518 11.364365 31 C 11.829965 11.210460 5.702423 13.137672 12.573638 32 H 2.737822 3.858786 4.307634 3.969740 4.826283 33 H 4.140017 4.492554 3.632006 5.471892 5.749148 34 H 2.893266 4.122087 4.798517 4.169408 5.116608 35 H 4.551022 3.846243 4.098293 5.569202 4.994357 36 H 3.348112 3.009699 5.347754 4.130104 3.848986 37 H 4.528202 4.636797 4.296955 5.490189 5.579930 38 H 4.023001 2.899969 4.938794 5.077781 4.220685 39 H 3.352770 1.084097 6.620178 3.867716 2.148209 40 H 2.152985 3.867062 8.657345 1.083441 3.411878 41 H 3.843456 2.165801 8.929821 3.401649 1.084155 42 H 3.715098 4.803109 7.102685 4.405502 5.371407 43 H 7.581474 8.341004 2.220575 8.923393 9.593658 44 H 5.798597 4.892435 7.953275 6.368238 5.533503 45 H 9.240369 9.540979 2.745889 10.611642 10.883461 46 H 7.391811 6.661207 2.670874 8.643298 8.014853 47 H 11.250977 11.180284 4.655777 12.619559 12.558972 48 H 9.811094 8.868324 4.630101 11.037151 10.191556 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077988 8.854809 0.000000 24 C 7.823538 2.538618 9.812043 0.000000 25 C 2.090996 7.662931 5.632900 7.946914 0.000000 26 C 8.830383 3.025628 11.106192 1.403779 9.024890 27 C 8.032984 3.778118 9.783933 1.403215 7.807899 28 C 9.876473 4.409611 12.213758 2.425955 9.857859 29 C 9.167587 4.960031 11.019367 2.426836 8.752079 30 C 10.034640 5.219198 12.180150 2.803776 9.737988 31 C 11.263519 6.624126 13.451892 4.232350 10.817819 32 H 4.950252 4.211291 4.844354 5.688425 6.038171 33 H 3.198233 3.824891 6.132039 4.663894 3.871280 34 H 2.646807 4.614948 5.108094 6.065404 4.137732 35 H 6.410587 4.871285 5.727653 4.901424 6.527718 36 H 6.153598 5.781511 4.316210 6.398521 6.582303 37 H 7.009697 4.634066 5.932945 5.355599 7.593196 38 H 3.677140 5.671125 5.124543 5.635080 3.138954 39 H 4.687758 7.285953 3.372929 7.434817 4.276820 40 H 5.058130 8.515227 2.162733 9.989989 6.336364 41 H 5.779330 9.439983 2.145523 9.850623 5.539562 42 H 1.081145 6.945223 5.175703 8.213196 3.150613 43 H 7.615024 1.080595 9.826206 2.948846 8.471464 44 H 3.136743 8.480577 6.223397 8.508458 1.081491 45 H 8.948963 2.727888 11.342901 2.165831 9.369517 46 H 7.466824 4.044491 8.888269 2.147339 7.141283 47 H 10.706562 5.068263 13.198827 3.408811 10.746735 48 H 9.522241 5.902193 11.179435 3.409985 8.886928 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810522 6.141256 8.078488 7.520824 8.394504 33 H 5.709111 5.020045 6.822054 6.254726 7.062962 34 H 7.066427 6.557855 8.293798 7.863717 8.652023 35 H 6.254964 4.669732 7.192661 5.859533 7.028190 36 H 7.706531 6.350905 8.763790 7.593354 8.719401 37 H 6.541148 5.516391 7.632812 6.771231 7.737965 38 H 6.935134 5.328787 7.797775 6.404100 7.570835 39 H 8.812831 7.053836 9.703359 8.130861 9.404677 40 H 11.149522 10.261840 12.389721 11.593955 12.599109 41 H 11.223903 9.516605 12.161580 10.598217 11.881806 42 H 9.152756 8.580336 10.278642 9.770650 10.565684 43 H 2.917211 4.325199 4.254246 5.325422 5.300692 44 H 9.583866 8.221657 10.304713 9.045350 10.061369 45 H 1.084871 3.405095 2.129867 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794705 0.000000 33 H 8.382745 3.251892 0.000000 34 H 10.015199 2.606363 1.778881 0.000000 35 H 8.269133 3.059450 4.266288 4.749380 0.000000 36 H 9.998109 2.496837 4.716700 4.527030 1.776031 37 H 9.045602 2.473874 4.854817 4.877632 1.774131 38 H 8.740702 4.034336 2.600971 3.460922 3.492654 39 H 10.555154 4.319293 4.530190 4.581153 3.546176 40 H 13.957945 4.494154 6.149629 4.650797 6.438231 41 H 13.028231 5.806257 6.602096 6.116070 5.556422 42 H 11.840387 4.914914 3.580358 2.546722 6.846314 43 H 6.635009 5.143136 4.667233 5.397795 5.926857 44 H 11.044647 6.969114 4.766326 5.189953 7.122259 45 H 4.580837 6.844874 5.868359 7.052421 6.736042 46 H 4.596569 5.573799 4.582534 6.085530 3.783563 47 H 2.676179 8.956404 7.685921 9.113732 8.221421 48 H 2.676177 8.048913 6.775547 8.409993 6.060247 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990199 4.822101 0.000000 39 H 3.171371 4.712121 2.412167 0.000000 40 H 4.931305 6.132823 6.056497 4.951066 0.000000 41 H 4.521575 6.288668 4.768572 2.498569 4.300572 42 H 6.420140 7.187017 4.508442 5.357738 4.701570 43 H 6.815411 5.592384 6.667575 8.347258 9.354876 44 H 7.266346 8.338931 3.662989 4.661155 7.154598 45 H 8.031561 6.781762 7.433645 9.307530 11.178325 46 H 5.501233 4.870084 4.465370 6.052546 9.516699 47 H 9.757874 8.562182 8.810796 10.753807 13.285767 48 H 7.826607 7.162356 6.520316 8.117431 11.943688 41 42 43 44 45 41 H 0.000000 42 H 6.242801 0.000000 43 H 10.485511 7.610453 0.000000 44 H 5.807191 4.167815 9.291376 0.000000 45 H 11.654921 9.149176 2.249730 10.010235 0.000000 46 H 8.508089 8.074709 4.798809 7.531821 4.298447 47 H 13.207314 11.061668 4.700637 11.199143 2.451515 48 H 10.550352 10.211956 6.348171 9.065392 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623002 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3095248141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000001 -0.000002 -0.000006 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2795 2558. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000398 -0.000003121 -0.000002359 2 9 0.000000271 -0.000002261 -0.000000857 3 9 -0.000000291 0.000001406 -0.000000210 4 8 -0.000000170 0.000001447 0.000000514 5 7 0.000000085 -0.000000867 0.000003093 6 7 0.000000124 -0.000000165 -0.000001256 7 7 -0.000000338 0.000000299 0.000003596 8 7 0.000000127 -0.000001045 0.000005219 9 7 -0.000000390 0.000002514 0.000000039 10 6 -0.000000017 -0.000000225 0.000000206 11 6 -0.000000037 -0.000000092 -0.000001759 12 6 0.000000129 -0.000001414 0.000001286 13 6 -0.000000068 0.000000517 -0.000000293 14 6 -0.000000020 0.000001023 -0.000002879 15 6 0.000000274 -0.000001271 -0.000001393 16 6 0.000000062 -0.000000876 -0.000000075 17 6 -0.000000112 0.000001959 0.000000459 18 6 0.000000167 -0.000001225 -0.000001492 19 6 0.000000107 -0.000000440 -0.000000470 20 6 -0.000000518 0.000002286 0.000000278 21 6 0.000000068 -0.000002033 0.000003888 22 6 0.000000466 -0.000002861 -0.000001909 23 6 0.000000141 0.000001198 -0.000000258 24 6 0.000000143 -0.000000486 -0.000001044 25 6 -0.000000329 0.000000311 0.000005139 26 6 0.000000140 -0.000001363 -0.000001387 27 6 -0.000000013 0.000001304 -0.000000997 28 6 -0.000000023 -0.000000652 -0.000000911 29 6 -0.000000260 0.000001894 -0.000000380 30 6 -0.000000076 0.000001106 -0.000000661 31 6 -0.000000119 0.000001768 -0.000000307 32 1 0.000000288 -0.000001382 -0.000002144 33 1 0.000000110 -0.000001468 0.000001433 34 1 0.000000240 -0.000002530 0.000000971 35 1 -0.000000147 0.000002083 -0.000002450 36 1 -0.000000079 0.000001571 -0.000002907 37 1 0.000000066 0.000000740 -0.000004117 38 1 -0.000000271 0.000001590 0.000001775 39 1 -0.000000385 0.000002917 0.000000613 40 1 0.000000204 -0.000001448 -0.000000802 41 1 -0.000000427 0.000003579 0.000000538 42 1 0.000000256 -0.000002979 0.000003485 43 1 0.000000498 -0.000003819 -0.000001951 44 1 -0.000000383 0.000001186 0.000006081 45 1 0.000000515 -0.000002590 -0.000001552 46 1 -0.000000202 0.000001921 -0.000000604 47 1 0.000000212 -0.000001307 -0.000001034 48 1 -0.000000415 0.000003305 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000095 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 9.23D-11 DEPred=-5.50D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.38821892D-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: 0.42097 0.57903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73978 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 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2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 2.07393 -0.00000 -0.00000 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0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D87 -3.14073 -0.00000 -0.00001 -0.00000 -0.00001 -3.14074 D88 -0.00174 -0.00000 -0.00001 0.00000 -0.00000 -0.00175 D89 -3.11763 -0.00000 -0.00003 0.00003 -0.00000 -3.11763 D90 0.02431 -0.00000 -0.00002 0.00003 0.00000 0.02432 D91 0.02309 -0.00000 -0.00002 0.00003 0.00000 0.02309 D92 -3.11815 0.00000 -0.00002 0.00003 0.00001 -3.11815 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D105 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14073 0.00000 0.00000 -0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.609259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751480 -1.714615 2.562777 2 9 0 -3.569186 -1.142525 1.732016 3 9 0 -7.010361 -1.112163 -1.438076 4 8 0 -0.873530 0.290079 -1.258557 5 7 0 -2.130580 2.040727 0.730562 6 7 0 1.550240 -1.017771 0.229950 7 7 0 -1.823215 2.743077 -0.382371 8 7 0 -3.484625 3.761596 0.750834 9 7 0 8.660766 0.930056 -1.670645 10 6 0 -1.561272 -0.209883 -0.138828 11 6 0 -0.886737 -1.562332 0.256242 12 6 0 -1.438049 0.801609 1.025520 13 6 0 -3.038196 -0.457642 -0.476215 14 6 0 -0.805327 -2.513823 -0.940622 15 6 0 0.478394 -1.383405 0.866286 16 6 0 -3.968978 -0.907382 0.461934 17 6 0 -3.519349 -0.242648 -1.770089 18 6 0 2.652137 -0.968624 1.055306 19 6 0 -5.304179 -1.134751 0.170890 20 6 0 -4.850999 -0.456756 -2.113556 21 6 0 -3.122018 2.659724 1.390057 22 6 0 2.404196 -1.316129 2.361087 23 6 0 -5.722428 -0.899783 -1.130638 24 6 0 3.948823 -0.565552 0.491503 25 6 0 -2.665523 3.762678 -0.326733 26 6 0 5.113903 -0.523107 1.273413 27 6 0 4.033623 -0.211621 -0.863693 28 6 0 6.325819 -0.139737 0.723512 29 6 0 5.240594 0.173380 -1.425485 30 6 0 6.396689 0.211768 -0.633169 31 6 0 7.644527 0.607641 -1.205017 32 1 0 -1.527084 -2.012010 1.021034 33 1 0 -0.380043 1.026602 1.182337 34 1 0 -1.859219 0.401378 1.947549 35 1 0 -0.152168 -2.100680 -1.710628 36 1 0 -1.796849 -2.678078 -1.370154 37 1 0 -0.403967 -3.479833 -0.623395 38 1 0 -1.072144 1.245355 -1.315304 39 1 0 -2.815591 0.095438 -2.522211 40 1 0 -5.989094 -1.482438 0.934990 41 1 0 -5.210877 -0.286367 -3.121944 42 1 0 -3.535437 2.283089 2.315317 43 1 0 3.087308 -1.361105 3.197161 44 1 0 -2.679803 4.528960 -1.089773 45 1 0 5.081142 -0.792731 2.323734 46 1 0 3.135063 -0.242855 -1.469295 47 1 0 7.219555 -0.111134 1.337559 48 1 0 5.294165 0.445141 -2.474395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.753054 4.678899 0.000000 4 O 4.611079 4.273458 6.297556 0.000000 5 N 5.076010 3.633950 6.201288 2.932838 0.000000 6 N 2.562360 5.336693 8.722105 3.130621 4.811805 7 N 5.930765 4.755729 6.548578 2.772508 1.351440 8 N 7.156579 5.002028 6.401224 4.786116 2.189804 9 N 9.352698 12.862560 15.805347 9.564633 11.110920 10 C 3.861569 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392951 3.841115 12 C 3.672680 2.969940 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919233 14 C 3.916144 4.081957 6.380797 2.822694 5.029222 15 C 1.749960 4.146133 7.839969 3.023773 4.306954 16 C 5.229521 1.352123 3.591934 3.738422 3.484711 17 C 6.259424 3.616214 3.612957 2.746965 3.660018 18 C 2.538005 6.260435 9.980052 4.400980 5.660039 19 C 6.536695 2.333962 2.345280 4.868687 4.524226 20 C 7.405273 4.111173 2.355563 4.136308 4.661234 21 C 5.959371 3.843695 6.111029 4.205481 1.342028 22 C 1.711999 6.008924 10.154267 5.140546 5.872929 23 C 7.497783 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641481 11.141175 5.200952 6.618835 25 C 7.072901 5.395932 6.623955 4.017273 2.090252 26 C 4.702433 8.717226 12.437722 6.551450 7.703925 27 C 4.977163 8.087460 11.095517 4.948512 6.753675 28 C 6.077531 9.996689 13.545175 7.479570 8.732993 29 C 6.294672 9.450590 12.318226 6.117515 7.903780 30 C 6.767082 10.331838 13.496283 7.297487 8.827184 31 C 8.191656 11.723336 14.757296 8.524143 10.067419 32 H 2.767177 2.330597 6.076453 3.305039 4.107707 33 H 3.271120 3.895882 7.443253 2.596914 2.072905 34 H 3.416384 2.313889 6.347246 3.356052 2.059650 35 H 4.384931 4.944277 6.934426 2.537806 5.198536 36 H 4.784369 3.888774 5.444026 3.110455 5.176051 37 H 3.821354 4.585802 7.064985 3.851774 5.940621 38 H 5.208314 4.606881 6.390257 0.977354 2.436897 39 H 6.469729 4.494320 4.497749 2.325147 3.851483 40 H 6.938223 2.570359 2.609892 5.841443 5.229016 41 H 8.360960 5.195102 2.599133 4.755742 5.453934 42 H 5.866901 3.475085 6.139284 4.881640 2.131621 43 H 2.446120 6.819336 11.113520 6.186119 6.699473 44 H 8.006064 6.396816 7.120205 4.610773 3.131544 45 H 4.433168 8.677596 12.667190 7.033023 7.910476 46 H 4.909699 7.483633 10.182647 4.049352 6.146634 47 H 6.775566 10.845104 14.532609 8.508749 9.613739 48 H 7.118542 9.938490 12.445904 6.288304 8.242845 6 7 8 9 10 6 N 0.000000 7 N 5.089117 0.000000 8 N 6.961576 2.254290 0.000000 9 N 7.613533 10.717302 12.704004 0.000000 10 C 3.235767 2.974542 4.501493 10.398846 0.000000 11 C 2.497217 4.452119 5.944566 10.053840 1.562113 12 C 3.587889 2.428952 3.609079 10.453319 1.547258 13 C 4.676126 3.424848 4.416664 11.841372 1.535096 14 C 3.026070 5.383562 7.029975 10.099512 2.553912 15 C 1.299024 4.887167 6.495375 8.873519 2.558837 16 C 5.525194 4.317754 4.702916 12.939649 2.577686 17 C 5.504698 3.703671 4.731832 12.236843 2.548754 18 C 1.377609 5.989358 7.754195 6.865815 4.444599 19 C 6.855671 5.240302 5.255600 14.236375 3.867901 20 C 6.839782 4.733224 5.278845 13.589967 3.844840 21 C 6.058037 2.198941 1.324467 12.296083 3.606669 22 C 2.315168 6.471068 7.940682 7.774630 4.816461 23 C 7.399785 5.388339 5.502378 14.509177 4.332998 24 C 2.454814 6.710223 8.605092 5.395752 5.557424 25 C 6.398066 1.323694 1.353544 11.752220 4.127459 26 C 3.746091 7.844308 9.621146 4.833157 6.830116 27 C 2.830747 6.577572 8.655473 4.833741 5.641656 28 C 4.880646 8.714376 10.557744 3.511186 7.934403 29 C 4.216399 7.588730 9.681999 3.511444 6.933091 30 C 5.073934 8.604489 10.590425 2.591977 7.984441 31 C 6.468495 9.740378 11.731616 1.163402 9.303324 32 H 3.329301 4.966698 6.102418 10.940437 2.143388 33 H 2.968584 2.734474 4.159907 9.480773 2.160943 34 H 4.072903 3.303540 3.919839 11.137366 2.194398 35 H 2.799416 5.293264 7.178464 9.319591 2.833944 36 H 4.064475 5.510475 6.986887 11.066646 2.768329 37 H 3.257126 6.387250 7.988571 10.134754 3.502390 38 H 3.792947 1.917717 4.052217 9.744498 1.934181 39 H 5.279594 3.545944 4.959954 11.538134 2.710545 40 H 7.586472 6.078237 5.814308 15.074080 4.730549 41 H 7.581744 5.306510 5.862113 14.000301 4.714281 42 H 6.411594 3.228129 2.153178 12.902169 4.016848 43 H 3.359285 7.332844 8.684290 7.746508 5.836389 44 H 7.099378 2.103221 2.150446 11.912097 4.961053 45 H 4.111185 8.215539 9.827934 5.633540 7.108135 46 H 2.449407 5.889118 8.048905 5.652403 4.881269 47 H 5.847215 9.637238 11.398322 3.494347 8.904627 48 H 4.844644 7.766220 9.923112 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906168 3.070710 0.000000 15 C 1.505905 2.910738 3.876306 2.488111 0.000000 16 C 3.157765 3.105460 1.395974 3.815299 4.491015 17 C 3.574665 3.638367 1.397083 3.634855 4.922778 18 C 3.676224 4.456931 5.914943 4.280820 2.221020 19 C 4.438908 4.407590 2.451918 4.834974 5.829542 20 C 4.749064 4.804738 2.442773 4.687724 6.175804 21 C 4.909967 2.534015 3.634276 6.129006 5.439136 22 C 3.914234 4.586000 6.197331 4.757813 2.438784 23 C 5.074083 5.089171 2.798010 5.178718 6.532365 24 C 4.942829 5.583251 7.054541 5.333730 3.585139 25 C 5.644437 3.478967 4.239378 6.575079 6.147331 26 C 6.174326 6.689125 8.337997 6.625872 4.732209 27 C 5.223851 5.876645 7.086698 5.359243 4.123780 28 C 7.366347 7.826556 9.445908 7.697978 5.979922 29 C 6.586735 7.141874 8.356893 6.633951 5.509477 30 C 7.548958 8.030085 9.459904 7.706646 6.310242 31 C 8.923369 9.354469 10.760416 9.011851 7.720623 32 H 1.094149 2.815031 2.634630 2.149615 2.107376 33 H 2.795885 1.092973 3.466923 4.149992 2.577777 34 H 2.768104 1.089820 2.828875 4.236817 3.133531 35 H 2.167484 4.190857 3.542952 1.090969 2.748195 36 H 2.172177 4.239837 2.696370 1.092975 3.443047 37 H 2.164171 4.703084 4.011791 1.093114 2.718956 38 H 3.222924 2.410447 2.733062 3.787215 3.751517 39 H 3.766760 3.870749 2.131092 3.653879 4.951689 40 H 5.147925 5.092846 3.427755 5.608308 6.468611 41 H 5.633686 5.711339 3.427793 5.397092 7.034008 42 H 5.103202 2.873568 3.943539 6.408198 5.626163 43 H 4.947983 5.465548 7.199426 5.796776 3.498558 44 H 6.490816 4.462014 5.036973 7.289493 6.982581 45 H 6.362577 6.835724 8.595094 6.947567 4.863984 46 H 4.570927 5.313037 6.256314 4.578588 3.716676 47 H 8.305852 8.711175 10.422634 8.681114 6.876337 48 H 7.049104 7.595998 8.616031 6.950664 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647932 6.826209 0.000000 19 C 1.385340 2.783678 8.007044 0.000000 20 C 2.759379 1.391799 8.160928 2.425642 0.000000 21 C 3.781930 4.309078 6.827726 4.543813 4.997712 22 C 6.662672 7.301189 1.373789 8.015542 8.567310 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925231 7.809779 1.470284 9.276035 9.177964 25 C 4.912275 4.342226 7.250708 5.585244 5.076679 26 C 9.127151 9.158307 2.511244 10.494098 10.524981 27 C 8.141437 7.607227 2.482764 9.440184 8.975453 28 C 10.326691 10.156572 3.780619 11.685559 11.535628 29 C 9.462907 8.776584 3.762792 10.744852 10.134631 30 C 10.483262 9.991340 4.273867 11.805504 11.364372 31 C 11.829941 11.210460 5.702423 13.137657 12.573645 32 H 2.737817 3.858773 4.307634 3.969733 4.826270 33 H 4.140016 4.492556 3.631966 5.471891 5.749149 34 H 2.893266 4.122091 4.798472 4.169408 5.116612 35 H 4.551046 3.846261 4.098301 5.569232 4.994381 36 H 3.348142 3.009697 5.347763 4.130138 3.848993 37 H 4.528217 4.636796 4.296974 5.490207 5.579934 38 H 4.022995 2.899964 4.938802 5.077774 4.220679 39 H 3.352770 1.084097 6.620190 3.867716 2.148209 40 H 2.152984 3.867062 8.657330 1.083441 3.411878 41 H 3.843456 2.165801 8.929831 3.401649 1.084155 42 H 3.715117 4.803139 7.102629 4.405525 5.371441 43 H 7.581458 8.341009 2.220576 8.923375 9.593658 44 H 5.798584 4.892434 7.953263 6.368222 5.533498 45 H 9.240353 9.540986 2.745890 10.611626 10.883466 46 H 7.391795 6.661207 2.670874 8.643292 8.014862 47 H 11.250955 11.180287 4.655777 12.619541 12.558977 48 H 9.811074 8.868322 4.630101 11.037141 10.191564 21 22 23 24 25 21 C 0.000000 22 C 6.876725 0.000000 23 C 5.078004 8.854801 0.000000 24 C 7.823464 2.538618 9.812041 0.000000 25 C 2.090996 7.662944 5.632893 7.946864 0.000000 26 C 8.830312 3.025628 11.106188 1.403779 9.024848 27 C 8.032883 3.778118 9.783934 1.403216 7.807813 28 C 9.876380 4.409611 12.213755 2.425955 9.857793 29 C 9.167468 4.960032 11.019368 2.426836 8.751971 30 C 10.034526 5.219198 12.180149 2.803776 9.737892 31 C 11.263390 6.624126 13.451890 4.232350 10.817706 32 H 4.950261 4.211288 4.844343 5.688426 6.038174 33 H 3.198229 3.824895 6.132039 4.663827 3.871283 34 H 2.646807 4.614927 5.108096 6.065342 4.137732 35 H 6.410593 4.871281 5.727682 4.901442 6.527716 36 H 6.153614 5.781508 4.316234 6.398537 6.582299 37 H 7.009704 4.634062 5.932957 5.355634 7.593195 38 H 3.677145 5.671154 5.124535 5.635073 3.138956 39 H 4.687782 7.285966 3.372928 7.434829 4.276832 40 H 5.058134 8.515206 2.162733 9.989973 6.336349 41 H 5.779355 9.439988 2.145523 9.850637 5.539567 42 H 1.081145 6.945193 5.175733 8.213111 3.150613 43 H 7.615013 1.080595 9.826196 2.948847 8.471485 44 H 3.136743 8.480599 6.223383 8.508417 1.081491 45 H 8.948913 2.727889 11.342896 2.165832 9.369501 46 H 7.466721 4.044491 8.888273 2.147339 7.141186 47 H 10.706472 5.068264 13.198821 3.408811 10.746676 48 H 9.522107 5.902193 11.179438 3.409985 8.886796 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141259 8.078490 7.520827 8.394506 33 H 5.709056 5.019948 6.821982 6.254620 7.062868 34 H 7.066368 6.557777 8.293727 7.863630 8.651940 35 H 6.254977 4.669764 7.192680 5.859568 7.028219 36 H 7.706545 6.350931 8.763809 7.593384 8.719427 37 H 6.541177 5.516445 7.632851 6.771291 7.738019 38 H 6.935134 5.328752 7.797763 6.404056 7.570804 39 H 8.812845 7.053844 9.703371 8.130867 9.404686 40 H 11.149501 10.261827 12.389699 11.593941 12.599090 41 H 11.223916 9.516621 12.161595 10.598235 11.881823 42 H 9.152670 8.580230 10.278535 9.770526 10.565560 43 H 2.917213 4.325200 4.254248 5.325424 5.300693 44 H 9.583834 8.221576 10.304658 9.045246 10.061279 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794708 0.000000 33 H 8.382643 3.251904 0.000000 34 H 10.015109 2.606374 1.778881 0.000000 35 H 8.269165 3.059450 4.266271 4.749377 0.000000 36 H 9.998140 2.496838 4.716694 4.527040 1.776031 37 H 9.045661 2.473872 4.854812 4.877634 1.774132 38 H 8.740664 4.034336 2.600974 3.460924 3.492647 39 H 10.555161 4.319280 4.530192 4.581158 3.546184 40 H 13.957925 4.494150 6.149628 4.650797 6.438262 41 H 13.028249 5.806242 6.602097 6.116075 5.556444 42 H 11.840248 4.914929 3.580351 2.546722 6.846325 43 H 6.635011 5.143133 4.667245 5.397778 5.926852 44 H 11.044538 6.969115 4.766330 5.189954 7.122256 45 H 4.580837 6.844875 5.868330 7.052377 6.736048 46 H 4.596569 5.573801 4.582427 6.085451 3.783602 47 H 2.676179 8.956405 7.685858 9.113665 8.221438 48 H 2.676178 8.048916 6.775428 8.409900 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990180 4.822095 0.000000 39 H 3.171351 4.712112 2.412165 0.000000 40 H 4.931345 6.132846 6.056490 4.951066 0.000000 41 H 4.521575 6.288669 4.768567 2.498569 4.300573 42 H 6.420169 7.187030 4.508449 5.357768 4.701589 43 H 6.815407 5.592375 6.667610 8.347273 9.354850 44 H 7.266335 8.338928 3.662990 4.661163 7.154578 45 H 8.031569 6.781778 7.433662 9.307547 11.178302 46 H 5.501264 4.870145 4.465319 6.052550 9.516690 47 H 9.757891 8.562217 8.810790 10.753820 13.285742 48 H 7.826642 7.162425 6.520256 8.117434 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242838 0.000000 43 H 10.485515 7.610424 0.000000 44 H 5.807188 4.167815 9.291407 0.000000 45 H 11.654933 9.149108 2.249732 10.010230 0.000000 46 H 8.508106 8.074605 4.798809 7.531728 4.298448 47 H 13.207328 11.061562 4.700638 11.199094 2.451514 48 H 10.550371 10.211820 6.348172 9.065260 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3108463991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2046 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000486 -0.000003169 -0.000002080 2 9 0.000000346 -0.000002322 -0.000000693 3 9 -0.000000126 0.000001430 -0.000000193 4 8 -0.000000181 0.000001479 0.000000591 5 7 -0.000000022 -0.000001028 0.000003022 6 7 0.000000061 -0.000000266 -0.000001368 7 7 -0.000000128 0.000000388 0.000003673 8 7 -0.000000002 -0.000001158 0.000005325 9 7 -0.000000305 0.000002444 -0.000000012 10 6 0.000000010 0.000000056 0.000000123 11 6 0.000000092 -0.000000366 -0.000001704 12 6 0.000000139 -0.000001413 0.000001314 13 6 -0.000000022 0.000000426 0.000000018 14 6 -0.000000019 0.000001113 -0.000002858 15 6 0.000000197 -0.000001022 -0.000001668 16 6 0.000000043 -0.000000779 -0.000000497 17 6 -0.000000253 0.000001986 0.000000321 18 6 0.000000225 -0.000001200 -0.000001469 19 6 0.000000058 -0.000000472 -0.000000518 20 6 -0.000000309 0.000002333 0.000000285 21 6 0.000000012 -0.000001830 0.000003844 22 6 0.000000396 -0.000002796 -0.000001870 23 6 -0.000000153 0.000001075 -0.000000116 24 6 0.000000092 -0.000000451 -0.000001175 25 6 -0.000000293 0.000000248 0.000005116 26 6 0.000000154 -0.000001353 -0.000001308 27 6 -0.000000118 0.000001219 -0.000000741 28 6 0.000000122 -0.000000607 -0.000000975 29 6 -0.000000271 0.000001958 -0.000000459 30 6 -0.000000098 0.000001048 -0.000000535 31 6 -0.000000140 0.000001836 -0.000000308 32 1 0.000000243 -0.000001367 -0.000002131 33 1 0.000000121 -0.000001495 0.000001426 34 1 0.000000274 -0.000002491 0.000000874 35 1 -0.000000162 0.000002064 -0.000002436 36 1 -0.000000083 0.000001572 -0.000002915 37 1 0.000000070 0.000000722 -0.000004105 38 1 -0.000000253 0.000001552 0.000001811 39 1 -0.000000386 0.000002944 0.000000647 40 1 0.000000218 -0.000001452 -0.000000829 41 1 -0.000000450 0.000003574 0.000000532 42 1 0.000000253 -0.000003033 0.000003425 43 1 0.000000513 -0.000003822 -0.000002006 44 1 -0.000000371 0.000001187 0.000006079 45 1 0.000000413 -0.000002625 -0.000001598 46 1 -0.000000209 0.000001918 -0.000000636 47 1 0.000000199 -0.000001322 -0.000001092 48 1 -0.000000381 0.000003268 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 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 0.000000024 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= -8.78D-11 DEPred=-6.61D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.10407096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58606 0.41394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 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1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10214 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.067623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714661 2.562754 2 9 0 -3.569175 -1.142515 1.732022 3 9 0 -7.010379 -1.112132 -1.438038 4 8 0 -0.873536 0.290066 -1.258578 5 7 0 -2.130558 2.040720 0.730556 6 7 0 1.550236 -1.017782 0.229938 7 7 0 -1.823207 2.743066 -0.382385 8 7 0 -3.484588 3.761601 0.750850 9 7 0 8.660761 0.930104 -1.670609 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562346 0.256220 12 6 0 -1.438029 0.801599 1.025505 13 6 0 -3.038199 -0.457641 -0.476215 14 6 0 -0.805335 -2.513831 -0.940648 15 6 0 0.478390 -1.383428 0.866267 16 6 0 -3.968976 -0.907371 0.461943 17 6 0 -3.519362 -0.242648 -1.770085 18 6 0 2.652131 -0.968641 1.055297 19 6 0 -5.304182 -1.134731 0.170912 20 6 0 -4.851017 -0.456746 -2.113540 21 6 0 -3.121978 2.659726 1.390068 22 6 0 2.404189 -1.316166 2.361072 23 6 0 -5.722441 -0.899763 -1.130612 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665507 3.762674 -0.326733 26 6 0 5.113881 -0.523050 1.273434 27 6 0 4.033633 -0.211669 -0.863703 28 6 0 6.325797 -0.139669 0.723542 29 6 0 5.240604 0.173343 -1.425487 30 6 0 6.396683 0.211789 -0.633151 31 6 0 7.644521 0.607677 -1.204989 32 1 0 -1.527089 -2.012025 1.021011 33 1 0 -0.380020 1.026585 1.182310 34 1 0 -1.859191 0.401369 1.947539 35 1 0 -0.152173 -2.100688 -1.710651 36 1 0 -1.796857 -2.678078 -1.370182 37 1 0 -0.403981 -3.479846 -0.623425 38 1 0 -1.072149 1.245342 -1.315324 39 1 0 -2.815609 0.095431 -2.522216 40 1 0 -5.989093 -1.482409 0.935020 41 1 0 -5.210903 -0.286357 -3.121926 42 1 0 -3.535382 2.283097 2.315337 43 1 0 3.087300 -1.361155 3.197147 44 1 0 -2.679795 4.528954 -1.089774 45 1 0 5.081108 -0.792632 2.323765 46 1 0 3.135085 -0.242948 -1.469320 47 1 0 7.219520 -0.111018 1.337605 48 1 0 5.294187 0.445068 -2.474406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076017 3.633943 6.201285 2.932839 0.000000 6 N 2.562360 5.336683 8.722109 3.130626 4.811787 7 N 5.930780 4.755718 6.548565 2.772508 1.351440 8 N 7.156582 5.002020 6.401227 4.786120 2.189804 9 N 9.352698 12.862541 15.805361 9.564634 11.110878 10 C 3.861572 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672686 2.969937 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139042 2.420108 2.919233 14 C 3.916140 4.081971 6.380810 2.822688 5.029222 15 C 1.749959 4.146125 7.839968 3.023781 4.306950 16 C 5.229510 1.352123 3.591934 3.738422 3.484706 17 C 6.259422 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260418 9.980051 4.400988 5.660020 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661236 21 C 5.959370 3.843690 6.111036 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140558 5.872921 23 C 7.497773 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641464 11.141178 5.200958 6.618807 25 C 7.072912 5.395921 6.623945 4.017275 2.090252 26 C 4.702432 8.717195 12.437716 6.551443 7.703864 27 C 4.977164 8.087457 11.095535 4.948533 6.753678 28 C 6.077530 9.996659 13.545173 7.479563 8.732931 29 C 6.294673 9.450584 12.318246 6.117532 7.903774 30 C 6.767082 10.331820 13.496293 7.297491 8.827147 31 C 8.191656 11.723318 14.757309 8.524145 10.067379 32 H 2.767174 2.330600 6.076446 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596912 2.072905 34 H 3.416379 2.313887 6.347248 3.356053 2.059650 35 H 4.384927 4.944290 6.934447 2.537802 5.198535 36 H 4.784365 3.888796 5.444043 3.110443 5.176052 37 H 3.821347 4.585815 7.064995 3.851770 5.940621 38 H 5.208331 4.606877 6.390252 0.977354 2.436900 39 H 6.469732 4.494320 4.497749 2.325148 3.851489 40 H 6.938206 2.570359 2.609891 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866892 3.475085 6.139300 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186133 6.699468 44 H 8.006079 6.396804 7.120190 4.610775 3.131544 45 H 4.433168 8.677555 12.667174 7.033008 7.910393 46 H 4.909701 7.483643 10.182677 4.049390 6.146673 47 H 6.775564 10.845067 14.532600 8.508736 9.613659 48 H 7.118542 9.938493 12.445934 6.288328 8.242859 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961559 2.254290 0.000000 9 N 7.613534 10.717273 12.703950 0.000000 10 C 3.235762 2.974540 4.501496 10.398838 0.000000 11 C 2.497218 4.452118 5.944567 10.053843 1.562113 12 C 3.587869 2.428953 3.609079 10.453282 1.547259 13 C 4.676126 3.424841 4.416668 11.841372 1.535096 14 C 3.026078 5.383557 7.029980 10.099529 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525190 4.317743 4.702914 12.939643 2.577686 17 C 5.504703 3.703666 4.731842 12.236856 2.548754 18 C 1.377609 5.989353 7.754173 6.865816 4.444595 19 C 6.855670 5.240289 5.255598 14.236375 3.867901 20 C 6.839787 4.733215 5.278855 13.589985 3.844840 21 C 6.058016 2.198941 1.324467 12.296027 3.606673 22 C 2.315168 6.471074 7.940670 7.774630 4.816460 23 C 7.399788 5.388327 5.502381 14.509187 4.332998 24 C 2.454815 6.710210 8.605060 5.395752 5.557418 25 C 6.398057 1.323694 1.353544 11.752182 4.127459 26 C 3.746092 7.844262 9.621071 4.833157 6.830098 27 C 2.830747 6.577591 8.655479 4.833741 5.641664 28 C 4.880646 8.714328 10.557666 3.511186 7.934386 29 C 4.216400 7.588740 9.681995 3.511445 6.933096 30 C 5.073935 8.604467 10.590380 2.591977 7.984434 31 C 6.468496 9.740352 11.731565 1.163402 9.303316 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968558 2.734477 4.159905 9.480726 2.160943 34 H 4.072878 3.303541 3.919839 11.137322 2.194399 35 H 2.799423 5.293260 7.178469 9.319608 2.833945 36 H 4.064480 5.510466 6.986893 11.066662 2.768328 37 H 3.257139 6.387247 7.988574 10.134782 3.502390 38 H 3.792950 1.917717 4.052221 9.744493 1.934181 39 H 5.279602 3.545943 4.959969 11.538153 2.710545 40 H 7.586468 6.078223 5.814302 15.074075 4.730549 41 H 7.581753 5.306502 5.862125 14.000327 4.714281 42 H 6.411568 3.228129 2.153178 12.902103 4.016853 43 H 3.359286 7.332855 8.684280 7.746508 5.836390 44 H 7.099373 2.103222 2.150446 11.912065 4.961052 45 H 4.111187 8.215471 9.827830 5.633539 7.108109 46 H 2.449407 5.889174 8.048953 5.652403 4.881293 47 H 5.847215 9.637172 11.398219 3.494347 8.904603 48 H 4.844644 7.766251 9.923133 3.495020 7.271941 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070717 0.000000 15 C 1.505906 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534014 3.634283 6.129011 5.439129 22 C 3.914234 4.585990 6.197327 4.757815 2.438784 23 C 5.074083 5.089171 2.798010 5.178730 6.532364 24 C 4.942830 5.583223 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239375 6.575078 6.147333 26 C 6.174327 6.689072 8.337983 6.625894 4.732209 27 C 5.223853 5.876641 7.086711 5.359242 4.123781 28 C 7.366349 7.826504 9.445896 7.698001 5.979922 29 C 6.586737 7.141863 8.356904 6.633954 5.509478 30 C 7.548960 8.030052 9.459904 7.706661 6.310243 31 C 8.923372 9.354434 10.760415 9.011867 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542963 1.090969 2.748196 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787210 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103204 2.873568 3.943552 6.408207 5.626151 43 H 4.947982 5.465541 7.199422 5.796776 3.498558 44 H 6.490815 4.462014 5.036968 7.289491 6.982585 45 H 6.362579 6.835656 8.595072 6.947598 4.863985 46 H 4.570928 5.313060 6.256340 4.578571 3.716677 47 H 8.305854 8.711110 10.422615 8.681143 6.876337 48 H 7.049107 7.596001 8.616050 6.950659 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781931 4.309090 6.827698 4.543815 4.997724 22 C 6.662660 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276030 9.177972 25 C 4.912266 4.342227 7.250698 5.585233 5.076676 26 C 9.127130 9.158303 2.511244 10.494081 10.524979 27 C 8.141443 7.607249 2.482764 9.440194 8.975476 28 C 10.326672 10.156571 3.780619 11.685545 11.535629 29 C 9.462912 8.776606 3.762793 10.744862 10.134656 30 C 10.483256 9.991351 4.273867 11.805502 11.364385 31 C 11.829935 11.210472 5.702423 13.137656 12.573661 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893267 4.122094 4.798443 4.169409 5.116615 35 H 4.551061 3.846272 4.098308 5.569251 4.994397 36 H 3.348161 3.009696 5.347768 4.130159 3.848998 37 H 4.528227 4.636796 4.296985 5.490219 5.579937 38 H 4.022991 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715126 4.803157 7.102593 4.405537 5.371460 43 H 7.581444 8.341010 2.220576 8.923359 9.593656 44 H 5.798573 4.892431 7.953259 6.368207 5.533490 45 H 9.240323 9.540974 2.745891 10.611600 10.883455 46 H 7.391815 6.661241 2.670875 8.643313 8.014896 47 H 11.250929 11.180280 4.655776 12.619520 12.558973 48 H 9.811087 8.868353 4.630101 11.037160 10.191598 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078011 8.854794 0.000000 24 C 7.823427 2.538618 9.812043 0.000000 25 C 2.090996 7.662945 5.632884 7.946845 0.000000 26 C 8.830235 3.025627 11.106180 1.403779 9.024790 27 C 8.032881 3.778119 9.783951 1.403216 7.807830 28 C 9.876302 4.409610 12.213750 2.425955 9.857733 29 C 9.167455 4.960032 11.019386 2.426837 8.751979 30 C 10.034477 5.219198 12.180156 2.803776 9.737862 31 C 11.263336 6.624126 13.451899 4.232351 10.817672 32 H 4.950266 4.211287 4.844335 5.688427 6.038174 33 H 3.198226 3.824890 6.132038 4.663792 3.871284 34 H 2.646806 4.614905 5.108098 6.065306 4.137732 35 H 6.410597 4.871283 5.727701 4.901452 6.527717 36 H 6.153623 5.781510 4.316249 6.398547 6.582296 37 H 7.009708 4.634065 5.932966 5.355652 7.593195 38 H 3.677150 5.671168 5.124530 5.635075 3.138958 39 H 4.687797 7.285973 3.372928 7.434841 4.276838 40 H 5.058132 8.515189 2.162733 9.989964 6.336335 41 H 5.779368 9.439990 2.145523 9.850649 5.539566 42 H 1.081145 6.945163 5.175750 8.213064 3.150613 43 H 7.614996 1.080595 9.826186 2.948847 8.471490 44 H 3.136743 8.480606 6.223370 8.508405 1.081491 45 H 8.948809 2.727888 11.342878 2.165832 9.369417 46 H 7.466757 4.044492 8.888302 2.147339 7.141245 47 H 10.706370 5.068262 13.198810 3.408811 10.746593 48 H 9.522117 5.902193 11.179466 3.409985 8.886829 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708994 5.019938 6.821920 6.254601 7.062825 34 H 7.066307 6.557764 8.293667 7.863612 8.651899 35 H 6.255000 4.669763 7.192704 5.859572 7.028234 36 H 7.706565 6.350930 8.763830 7.593387 8.719441 37 H 6.541217 5.516442 7.632891 6.771295 7.738043 38 H 6.935117 5.328776 7.797746 6.404075 7.570802 39 H 8.812848 7.053871 9.703377 8.130895 9.404703 40 H 11.149481 10.261833 12.389681 11.593947 12.599084 41 H 11.223919 9.516648 12.161603 10.598265 11.881844 42 H 9.152583 8.580219 10.278446 9.770504 10.565501 43 H 2.917211 4.325202 4.254247 5.325424 5.300693 44 H 9.583782 8.221602 10.304603 9.045263 10.061256 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382598 3.251913 0.000000 34 H 10.015066 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998155 2.496838 4.716691 4.527047 1.776031 37 H 9.045687 2.473871 4.854809 4.877635 1.774132 38 H 8.740660 4.034336 2.600975 3.460925 3.492643 39 H 10.555179 4.319271 4.530194 4.581162 3.546191 40 H 13.957920 4.494148 6.149626 4.650797 6.438282 41 H 13.028272 5.806232 6.602098 6.116078 5.556460 42 H 11.840185 4.914936 3.580347 2.546722 6.846332 43 H 6.635011 5.143131 4.667246 5.397758 5.926852 44 H 11.044510 6.969114 4.766332 5.189954 7.122255 45 H 4.580836 6.844878 5.868252 7.052299 6.736079 46 H 4.596569 5.573801 4.582447 6.085463 3.783584 47 H 2.676179 8.956408 7.685783 9.113592 8.221466 48 H 2.676178 8.048917 6.775423 8.409895 6.060283 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712107 2.412164 0.000000 40 H 4.931370 6.132860 6.056485 4.951066 0.000000 41 H 4.521576 6.288670 4.768563 2.498569 4.300573 42 H 6.420185 7.187037 4.508454 5.357786 4.701597 43 H 6.815407 5.592376 6.667627 8.347280 9.354830 44 H 7.266328 8.338926 3.662992 4.661166 7.154561 45 H 8.031597 6.781833 7.433632 9.307541 11.178271 46 H 5.501250 4.870117 4.465371 6.052590 9.516708 47 H 9.757918 8.562267 8.810762 10.753821 13.285716 48 H 7.826638 7.162416 6.520288 8.117471 11.943691 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485516 7.610393 0.000000 44 H 5.807183 4.167815 9.291419 0.000000 45 H 11.654928 9.148993 2.249729 10.010152 0.000000 46 H 8.508144 8.074631 4.798811 7.531795 4.298448 47 H 13.207330 11.061450 4.700636 11.199016 2.451513 48 H 10.550412 10.211821 6.348173 9.065304 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114041830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000478 -0.000003167 -0.000001981 2 9 0.000000326 -0.000002337 -0.000000747 3 9 -0.000000109 0.000001429 -0.000000201 4 8 -0.000000198 0.000001487 0.000000649 5 7 -0.000000008 -0.000001132 0.000002836 6 7 0.000000037 -0.000000274 -0.000001411 7 7 -0.000000157 0.000000362 0.000003790 8 7 -0.000000097 -0.000001142 0.000005223 9 7 -0.000000245 0.000002449 -0.000000043 10 6 0.000000007 0.000000235 0.000000015 11 6 0.000000206 -0.000000564 -0.000001611 12 6 0.000000095 -0.000001295 0.000001310 13 6 -0.000000063 0.000000355 0.000000141 14 6 -0.000000032 0.000001113 -0.000002864 15 6 0.000000157 -0.000000920 -0.000001780 16 6 0.000000139 -0.000000746 -0.000000519 17 6 -0.000000339 0.000001989 0.000000256 18 6 0.000000205 -0.000001158 -0.000001442 19 6 0.000000079 -0.000000485 -0.000000477 20 6 -0.000000184 0.000002362 0.000000276 21 6 0.000000088 -0.000001742 0.000003873 22 6 0.000000395 -0.000002816 -0.000001843 23 6 -0.000000256 0.000001056 -0.000000136 24 6 0.000000088 -0.000000443 -0.000001204 25 6 -0.000000217 0.000000227 0.000005195 26 6 0.000000255 -0.000001342 -0.000001239 27 6 -0.000000150 0.000001197 -0.000000658 28 6 0.000000170 -0.000000596 -0.000001045 29 6 -0.000000186 0.000002033 -0.000000451 30 6 -0.000000108 0.000001041 -0.000000545 31 6 -0.000000292 0.000001794 -0.000000237 32 1 0.000000224 -0.000001345 -0.000002127 33 1 0.000000147 -0.000001514 0.000001430 34 1 0.000000277 -0.000002496 0.000000842 35 1 -0.000000156 0.000002069 -0.000002443 36 1 -0.000000078 0.000001583 -0.000002914 37 1 0.000000067 0.000000718 -0.000004095 38 1 -0.000000255 0.000001525 0.000001829 39 1 -0.000000369 0.000002948 0.000000673 40 1 0.000000200 -0.000001454 -0.000000822 41 1 -0.000000463 0.000003558 0.000000541 42 1 0.000000224 -0.000003066 0.000003456 43 1 0.000000547 -0.000003825 -0.000002053 44 1 -0.000000372 0.000001168 0.000006088 45 1 0.000000330 -0.000002677 -0.000001652 46 1 -0.000000224 0.000001929 -0.000000666 47 1 0.000000194 -0.000001343 -0.000001121 48 1 -0.000000378 0.000003252 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.68D-11 DEPred=-5.07D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.32616718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40413 0.59587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 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 0.000020 0.000004 NO Predicted change in Energy=-7.161593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714646 2.562764 2 9 0 -3.569178 -1.142516 1.732022 3 9 0 -7.010373 -1.112144 -1.438049 4 8 0 -0.873533 0.290068 -1.258572 5 7 0 -2.130564 2.040724 0.730554 6 7 0 1.550237 -1.017778 0.229944 7 7 0 -1.823207 2.743069 -0.382385 8 7 0 -3.484599 3.761601 0.750836 9 7 0 8.660760 0.930094 -1.670621 10 6 0 -1.561271 -0.209890 -0.138838 11 6 0 -0.886740 -1.562342 0.256230 12 6 0 -1.438035 0.801604 1.025508 13 6 0 -3.038198 -0.457642 -0.476215 14 6 0 -0.805332 -2.513831 -0.940635 15 6 0 0.478391 -1.383420 0.866275 16 6 0 -3.968976 -0.907374 0.461941 17 6 0 -3.519358 -0.242650 -1.770086 18 6 0 2.652133 -0.968636 1.055302 19 6 0 -5.304181 -1.134737 0.170906 20 6 0 -4.851011 -0.456753 -2.113544 21 6 0 -3.121991 2.659728 1.390058 22 6 0 2.404192 -1.316155 2.361079 23 6 0 -5.722437 -0.899771 -1.130619 24 6 0 3.948818 -0.565554 0.491504 25 6 0 -2.665509 3.762675 -0.326740 26 6 0 5.113891 -0.523085 1.273423 27 6 0 4.033625 -0.211637 -0.863695 28 6 0 6.325807 -0.139706 0.723528 29 6 0 5.240595 0.173374 -1.425481 30 6 0 6.396683 0.211785 -0.633156 31 6 0 7.644521 0.607669 -1.204998 32 1 0 -1.527088 -2.012019 1.021021 33 1 0 -0.380027 1.026592 1.182317 34 1 0 -1.859200 0.401375 1.947541 35 1 0 -0.152171 -2.100689 -1.710640 36 1 0 -1.796855 -2.678080 -1.370169 37 1 0 -0.403978 -3.479843 -0.623410 38 1 0 -1.072146 1.245344 -1.315319 39 1 0 -2.815603 0.095430 -2.522214 40 1 0 -5.989093 -1.482418 0.935012 41 1 0 -5.210895 -0.286365 -3.121931 42 1 0 -3.535401 2.283098 2.315324 43 1 0 3.087304 -1.361139 3.197153 44 1 0 -2.679793 4.528955 -1.089782 45 1 0 5.081126 -0.792695 2.323748 46 1 0 3.135070 -0.242889 -1.469303 47 1 0 7.219537 -0.111084 1.337582 48 1 0 5.294172 0.445123 -2.474394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611089 4.273458 6.297556 0.000000 5 N 5.076017 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336685 8.722107 3.130623 4.811792 7 N 5.930777 4.755723 6.548572 2.772508 1.351440 8 N 7.156584 5.002024 6.401225 4.786118 2.189804 9 N 9.352698 12.862545 15.805355 9.564631 11.110887 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672687 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916140 4.081966 6.380806 2.822690 5.029222 15 C 1.749960 4.146127 7.839968 3.023779 4.306951 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260423 9.980051 4.400985 5.660027 19 C 6.536686 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661235 21 C 5.959374 3.843693 6.111032 4.205483 1.342028 22 C 1.711999 6.008911 10.154262 5.140555 5.872926 23 C 7.497777 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641468 11.141177 5.200955 6.618816 25 C 7.072911 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717207 12.437719 6.551448 7.703892 27 C 4.977163 8.087453 11.095526 4.948519 6.753665 28 C 6.077531 9.996670 13.545174 7.479567 8.732957 29 C 6.294672 9.450582 12.318236 6.117520 7.903763 30 C 6.767082 10.331824 13.496289 7.297488 8.827155 31 C 8.191656 11.723322 14.757303 8.524142 10.067387 32 H 2.767175 2.330598 6.076448 3.305038 4.107709 33 H 3.271134 3.895881 7.443252 2.596913 2.072905 34 H 3.416384 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944285 6.934441 2.537803 5.198535 36 H 4.784366 3.888788 5.444037 3.110447 5.176051 37 H 3.821348 4.585809 7.064991 3.851771 5.940621 38 H 5.208326 4.606879 6.390255 0.977354 2.436898 39 H 6.469732 4.494320 4.497749 2.325148 3.851486 40 H 6.938212 2.570359 2.609892 5.841444 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453936 42 H 5.866899 3.475085 6.139292 4.881643 2.131621 43 H 2.446120 6.819322 11.113513 6.186129 6.699472 44 H 8.006076 6.396809 7.120197 4.610774 3.131544 45 H 4.433168 8.677573 12.667182 7.033019 7.910436 46 H 4.909700 7.483633 10.182662 4.049365 6.146638 47 H 6.775565 10.845082 14.532605 8.508744 9.613696 48 H 7.118542 9.938486 12.445920 6.288311 8.242835 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961564 2.254290 0.000000 9 N 7.613533 10.717275 12.703961 0.000000 10 C 3.235763 2.974541 4.501494 10.398838 0.000000 11 C 2.497217 4.452119 5.944566 10.053842 1.562113 12 C 3.587874 2.428952 3.609079 10.453290 1.547258 13 C 4.676125 3.424845 4.416666 11.841369 1.535096 14 C 3.026076 5.383559 7.029978 10.099524 2.553912 15 C 1.299024 4.887169 6.495372 8.873519 2.558837 16 C 5.525190 4.317748 4.702915 12.939642 2.577686 17 C 5.504701 3.703669 4.731837 12.236850 2.548755 18 C 1.377609 5.989354 7.754181 6.865816 4.444596 19 C 6.855670 5.240295 5.255599 14.236373 3.867901 20 C 6.839785 4.733220 5.278850 13.589977 3.844841 21 C 6.058022 2.198941 1.324467 12.296040 3.606671 22 C 2.315168 6.471073 7.940677 7.774630 4.816461 23 C 7.399787 5.388333 5.502379 14.509182 4.332998 24 C 2.454814 6.710212 8.605069 5.395752 5.557419 25 C 6.398058 1.323694 1.353544 11.752187 4.127459 26 C 3.746092 7.844284 9.621105 4.833157 6.830107 27 C 2.830747 6.577570 8.655462 4.833741 5.641656 28 C 4.880646 8.714348 10.557699 3.511186 7.934393 29 C 4.216399 7.588721 9.681981 3.511445 6.933089 30 C 5.073934 8.604468 10.590390 2.591977 7.984434 31 C 6.468496 9.740354 11.731576 1.163402 9.303316 32 H 3.329301 4.966698 6.102420 10.940439 2.143387 33 H 2.968566 2.734475 4.159906 9.480738 2.160943 34 H 4.072886 3.303540 3.919839 11.137333 2.194398 35 H 2.799420 5.293261 7.178466 9.319602 2.833945 36 H 4.064478 5.510469 6.986890 11.066657 2.768328 37 H 3.257135 6.387248 7.988573 10.134775 3.502390 38 H 3.792948 1.917717 4.052219 9.744489 1.934181 39 H 5.279599 3.545943 4.959962 11.538145 2.710545 40 H 7.586469 6.078230 5.814305 15.074074 4.730549 41 H 7.581750 5.306507 5.862120 14.000317 4.714281 42 H 6.411576 3.228129 2.153177 12.902121 4.016851 43 H 3.359286 7.332853 8.684287 7.746508 5.836390 44 H 7.099372 2.103221 2.150446 11.912066 4.961052 45 H 4.111186 8.215509 9.827884 5.633539 7.108124 46 H 2.449407 5.889129 8.048912 5.652403 4.881275 47 H 5.847215 9.637203 11.398267 3.494347 8.904615 48 H 4.844644 7.766217 9.923102 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876306 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815307 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456917 5.914941 4.280824 2.221020 19 C 4.438909 4.407589 2.451918 4.834983 5.829539 20 C 4.749064 4.804739 2.442773 4.687729 6.175805 21 C 4.909968 2.534015 3.634280 6.129009 5.439131 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178726 6.532364 24 C 4.942829 5.583231 7.054539 5.333737 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174326 6.689096 8.337990 6.625883 4.732209 27 C 5.223852 5.876633 7.086702 5.359247 4.123780 28 C 7.366348 7.826525 9.445901 7.697990 5.979922 29 C 6.586736 7.141857 8.356896 6.633957 5.509477 30 C 7.548959 8.030060 9.459902 7.706656 6.310242 31 C 8.923370 9.354442 10.760413 9.011862 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149988 2.577774 34 H 2.768104 1.089820 2.828876 4.236818 3.133523 35 H 2.167484 4.190854 3.542959 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718957 38 H 3.222924 2.410447 2.733061 3.787211 3.751522 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092845 3.427755 5.608319 6.468607 41 H 5.633685 5.711340 3.427793 5.397095 7.034010 42 H 5.103203 2.873568 3.943546 6.408203 5.626155 43 H 4.947982 5.465545 7.199424 5.796775 3.498558 44 H 6.490815 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835691 8.595084 6.947581 4.863984 46 H 4.570927 5.313035 6.256324 4.578585 3.716676 47 H 8.305853 8.711139 10.422624 8.681129 6.876337 48 H 7.049105 7.595986 8.616037 6.950667 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826212 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781931 4.309084 6.827708 4.543814 4.997718 22 C 6.662665 7.301190 1.373789 8.015533 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809783 1.470284 9.276031 9.177969 25 C 4.912271 4.342227 7.250701 5.585238 5.076678 26 C 9.127139 9.158307 2.511244 10.494088 10.524981 27 C 8.141437 7.607238 2.482764 9.440187 8.975465 28 C 10.326679 10.156573 3.780619 11.685551 11.535630 29 C 9.462906 8.776594 3.762792 10.744855 10.134644 30 C 10.483256 9.991346 4.273867 11.805501 11.364380 31 C 11.829935 11.210466 5.702423 13.137654 12.573654 32 H 2.737815 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631950 5.471891 5.749149 34 H 2.893266 4.122092 4.798453 4.169408 5.116613 35 H 4.551056 3.846270 4.098304 5.569245 4.994393 36 H 3.348155 3.009696 5.347766 4.130152 3.848997 37 H 4.528223 4.636796 4.296981 5.490214 5.579936 38 H 4.022994 2.899963 4.938806 5.077772 4.220678 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715121 4.803149 7.102606 4.405531 5.371451 43 H 7.581449 8.341011 2.220576 8.923365 9.593657 44 H 5.798579 4.892433 7.953259 6.368215 5.533494 45 H 9.240337 9.540982 2.745891 10.611612 10.883463 46 H 7.391801 6.661223 2.670874 8.643300 8.014879 47 H 11.250941 11.180285 4.655777 12.619529 12.558977 48 H 9.811077 8.868336 4.630101 11.037148 10.191581 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078008 8.854797 0.000000 24 C 7.823439 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632889 7.946850 0.000000 26 C 8.830270 3.025628 11.106184 1.403779 9.024817 27 C 8.032869 3.778118 9.783943 1.403216 7.807809 28 C 9.876334 4.409611 12.213752 2.425955 9.857758 29 C 9.167446 4.960032 11.019377 2.426836 8.751960 30 C 10.034490 5.219198 12.180152 2.803776 9.737866 31 C 11.263350 6.624126 13.451895 4.232350 10.817676 32 H 4.950264 4.211287 4.844337 5.688427 6.038174 33 H 3.198227 3.824894 6.132038 4.663802 3.871283 34 H 2.646806 4.614915 5.108097 6.065317 4.137732 35 H 6.410595 4.871281 5.727695 4.901448 6.527716 36 H 6.153619 5.781508 4.316244 6.398543 6.582297 37 H 7.009706 4.634062 5.932963 5.355647 7.593195 38 H 3.677147 5.671164 5.124533 5.635073 3.138957 39 H 4.687790 7.285972 3.372928 7.434837 4.276835 40 H 5.058133 8.515195 2.162733 9.989966 6.336342 41 H 5.779362 9.439990 2.145523 9.850645 5.539567 42 H 1.081145 6.945177 5.175742 8.213080 3.150613 43 H 7.615005 1.080595 9.826190 2.948847 8.471490 44 H 3.136743 8.480605 6.223377 8.508407 1.081491 45 H 8.948862 2.727889 11.342887 2.165832 9.369463 46 H 7.466723 4.044491 8.888287 2.147339 7.141198 47 H 10.706417 5.068263 13.198816 3.408811 10.746633 48 H 9.522093 5.902193 11.179452 3.409985 8.886792 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141259 8.078491 7.520828 8.394508 33 H 5.709022 5.019930 6.821946 6.254597 7.062836 34 H 7.066333 6.557760 8.293691 7.863610 8.651910 35 H 6.254988 4.669767 7.192692 5.859574 7.028229 36 H 7.706555 6.350934 8.763820 7.593389 8.719437 37 H 6.541198 5.516451 7.632874 6.771301 7.738036 38 H 6.935127 5.328757 7.797754 6.404058 7.570799 39 H 8.812849 7.053858 9.703376 8.130882 9.404696 40 H 11.149489 10.261828 12.389688 11.593941 12.599084 41 H 11.223920 9.516636 12.161601 10.598252 11.881836 42 H 9.152622 8.580211 10.278483 9.770500 10.565518 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583808 8.221576 10.304626 9.045239 10.061257 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382609 3.251910 0.000000 34 H 10.015077 2.606378 1.778881 0.000000 35 H 8.269176 3.059450 4.266263 4.749375 0.000000 36 H 9.998150 2.496839 4.716692 4.527045 1.776031 37 H 9.045680 2.473872 4.854810 4.877635 1.774132 38 H 8.740656 4.034336 2.600974 3.460924 3.492645 39 H 10.555171 4.319274 4.530193 4.581160 3.546190 40 H 13.957920 4.494148 6.149627 4.650796 6.438276 41 H 13.028263 5.806235 6.602098 6.116076 5.556456 42 H 11.840202 4.914933 3.580349 2.546722 6.846329 43 H 6.635011 5.143132 4.667248 5.397767 5.926851 44 H 11.044511 6.969114 4.766331 5.189954 7.122255 45 H 4.580837 6.844876 5.868292 7.052337 6.736061 46 H 4.596569 5.573801 4.582421 6.085445 3.783599 47 H 2.676179 8.956406 7.685817 9.113624 8.221452 48 H 2.676178 8.048917 6.775409 8.409884 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990172 4.822093 0.000000 39 H 3.171343 4.712110 2.412166 0.000000 40 H 4.931362 6.132854 6.056488 4.951066 0.000000 41 H 4.521576 6.288670 4.768566 2.498569 4.300572 42 H 6.420178 7.187034 4.508451 5.357777 4.701592 43 H 6.815406 5.592374 6.667621 8.347279 9.354837 44 H 7.266330 8.338926 3.662991 4.661165 7.154569 45 H 8.031582 6.781804 7.433651 9.307548 11.178285 46 H 5.501261 4.870141 4.465335 6.052570 9.516697 47 H 9.757905 8.562243 8.810777 10.753824 13.285727 48 H 7.826645 7.162431 6.520261 8.117452 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485517 7.610408 0.000000 44 H 5.807186 4.167815 9.291417 0.000000 45 H 11.654933 9.149050 2.249731 10.010195 0.000000 46 H 8.508126 8.074602 4.798810 7.531744 4.298448 47 H 13.207332 11.061500 4.700638 11.199053 2.451514 48 H 10.550393 10.211802 6.348173 9.065261 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112886858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1477 486. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000419 -0.000003159 -0.000002088 2 9 0.000000310 -0.000002325 -0.000000756 3 9 -0.000000136 0.000001421 -0.000000207 4 8 -0.000000200 0.000001445 0.000000609 5 7 -0.000000044 -0.000001073 0.000003057 6 7 0.000000028 -0.000000216 -0.000001301 7 7 -0.000000134 0.000000437 0.000003551 8 7 0.000000046 -0.000001240 0.000005294 9 7 -0.000000235 0.000002471 -0.000000044 10 6 0.000000020 0.000000066 0.000000042 11 6 0.000000158 -0.000000423 -0.000001638 12 6 0.000000152 -0.000001443 0.000001303 13 6 0.000000002 0.000000438 0.000000046 14 6 -0.000000020 0.000001109 -0.000002850 15 6 0.000000226 -0.000001061 -0.000001727 16 6 0.000000081 -0.000000795 -0.000000357 17 6 -0.000000320 0.000001985 0.000000252 18 6 0.000000216 -0.000001189 -0.000001559 19 6 0.000000052 -0.000000477 -0.000000518 20 6 -0.000000287 0.000002343 0.000000293 21 6 -0.000000063 -0.000001684 0.000003859 22 6 0.000000415 -0.000002816 -0.000001845 23 6 -0.000000129 0.000001105 -0.000000155 24 6 0.000000091 -0.000000442 -0.000001178 25 6 -0.000000298 0.000000272 0.000005200 26 6 0.000000214 -0.000001347 -0.000001266 27 6 -0.000000082 0.000001223 -0.000000737 28 6 0.000000141 -0.000000573 -0.000001088 29 6 -0.000000130 0.000001973 -0.000000398 30 6 -0.000000050 0.000001084 -0.000000650 31 6 -0.000000448 0.000001733 -0.000000162 32 1 0.000000236 -0.000001345 -0.000002137 33 1 0.000000146 -0.000001483 0.000001434 34 1 0.000000251 -0.000002511 0.000000908 35 1 -0.000000159 0.000002066 -0.000002445 36 1 -0.000000082 0.000001578 -0.000002912 37 1 0.000000065 0.000000727 -0.000004104 38 1 -0.000000277 0.000001564 0.000001812 39 1 -0.000000364 0.000002943 0.000000649 40 1 0.000000212 -0.000001451 -0.000000814 41 1 -0.000000442 0.000003564 0.000000547 42 1 0.000000270 -0.000003046 0.000003422 43 1 0.000000560 -0.000003814 -0.000001993 44 1 -0.000000363 0.000001164 0.000006085 45 1 0.000000368 -0.000002635 -0.000001606 46 1 -0.000000207 0.000001911 -0.000000655 47 1 0.000000186 -0.000001318 -0.000001078 48 1 -0.000000398 0.000003241 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000037 Search for a local minimum. Step number 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= -6.91D-11 DEPred=-7.16D-12 R= 9.65D+00 Trust test= 9.65D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.09030203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45396 0.54604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 -0.00000 0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 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A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A76 2.09846 -0.00000 -0.00000 0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 -0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 -0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 -0.00000 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0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98851 -0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99424 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82321 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22456 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94008 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89231 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 -0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 -0.00000 0.00000 -3.07494 D43 1.12361 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0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92780 -0.00000 -0.00000 0.00000 0.00000 1.92781 D64 -1.24512 0.00000 0.00000 0.00000 0.00001 -1.24512 D65 -2.17215 -0.00000 0.00000 0.00000 0.00000 -2.17215 D66 0.93811 0.00000 0.00000 0.00000 0.00001 0.93811 D67 -0.10992 -0.00000 0.00000 0.00000 0.00000 -0.10992 D68 3.00034 0.00000 0.00000 0.00000 0.00001 3.00034 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00002 -0.00000 -0.00002 -3.11767 D90 0.02429 -0.00000 -0.00002 -0.00000 -0.00002 0.02427 D91 0.02307 -0.00000 -0.00002 -0.00000 -0.00002 0.02305 D92 -3.11817 -0.00000 -0.00002 -0.00000 -0.00002 -3.11819 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 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-0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.053567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714663 2.562756 2 9 0 -3.569175 -1.142512 1.732024 3 9 0 -7.010379 -1.112133 -1.438037 4 8 0 -0.873535 0.290062 -1.258578 5 7 0 -2.130556 2.040721 0.730551 6 7 0 1.550235 -1.017782 0.229941 7 7 0 -1.823203 2.743064 -0.382390 8 7 0 -3.484584 3.761604 0.750841 9 7 0 8.660756 0.930114 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886741 -1.562347 0.256224 12 6 0 -1.438029 0.801600 1.025503 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805335 -2.513834 -0.940643 15 6 0 0.478390 -1.383428 0.866270 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519362 -0.242651 -1.770085 18 6 0 2.652131 -0.968643 1.055299 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851017 -0.456750 -2.113539 21 6 0 -3.121976 2.659730 1.390062 22 6 0 2.404190 -1.316169 2.361074 23 6 0 -5.722441 -0.899764 -1.130611 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665501 3.762674 -0.326741 26 6 0 5.113884 -0.523067 1.273430 27 6 0 4.033628 -0.211652 -0.863698 28 6 0 6.325799 -0.139683 0.723538 29 6 0 5.240597 0.173363 -1.425481 30 6 0 6.396680 0.211794 -0.633150 31 6 0 7.644517 0.607684 -1.204989 32 1 0 -1.527090 -2.012024 1.021015 33 1 0 -0.380019 1.026585 1.182308 34 1 0 -1.859191 0.401373 1.947537 35 1 0 -0.152172 -2.100693 -1.710647 36 1 0 -1.796858 -2.678081 -1.370177 37 1 0 -0.403984 -3.479849 -0.623418 38 1 0 -1.072147 1.245338 -1.315326 39 1 0 -2.815608 0.095426 -2.522216 40 1 0 -5.989093 -1.482407 0.935022 41 1 0 -5.210903 -0.286362 -3.121926 42 1 0 -3.535381 2.283103 2.315331 43 1 0 3.087302 -1.361159 3.197148 44 1 0 -2.679788 4.528953 -1.089783 45 1 0 5.081115 -0.792664 2.323758 46 1 0 3.135076 -0.242918 -1.469311 47 1 0 7.219525 -0.111045 1.337597 48 1 0 5.294177 0.445102 -2.474397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076021 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811785 7 N 5.930784 4.755720 6.548567 2.772507 1.351440 8 N 7.156587 5.002023 6.401229 4.786120 2.189804 9 N 9.352697 12.862539 15.805358 9.564630 11.110870 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672690 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916138 4.081970 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536683 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843693 6.111037 4.205485 1.342028 22 C 1.711999 6.008906 10.154259 5.140559 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141177 5.200956 6.618805 25 C 7.072916 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717197 12.437717 6.551445 7.703871 27 C 4.977163 8.087452 11.095531 4.948524 6.753664 28 C 6.077530 9.996661 13.545173 7.479564 8.732935 29 C 6.294673 9.450580 12.318242 6.117523 7.903759 30 C 6.767082 10.331818 13.496291 7.297487 8.827141 31 C 8.191656 11.723315 14.757306 8.524141 10.067371 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271140 3.895881 7.443252 2.596912 2.072905 34 H 3.416384 2.313886 6.347247 3.356052 2.059650 35 H 4.384925 4.944289 6.934448 2.537802 5.198534 36 H 4.784364 3.888795 5.444043 3.110442 5.176051 37 H 3.821344 4.585813 7.064994 3.851770 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938208 2.570359 2.609892 5.841444 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866898 3.475087 6.139300 4.881645 2.131621 43 H 2.446120 6.819316 11.113510 6.186134 6.699472 44 H 8.006083 6.396806 7.120193 4.610774 3.131544 45 H 4.433168 8.677560 12.667177 7.033014 7.910409 46 H 4.909700 7.483636 10.182671 4.049376 6.146648 47 H 6.775565 10.845070 14.532601 8.508739 9.613669 48 H 7.118542 9.938486 12.445928 6.288317 8.242837 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613534 10.717262 12.703938 0.000000 10 C 3.235761 2.974540 4.501496 10.398834 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453276 1.547258 13 C 4.676125 3.424842 4.416669 11.841368 1.535096 14 C 3.026078 5.383557 7.029980 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317745 4.702916 12.939639 2.577686 17 C 5.504702 3.703667 4.731843 12.236852 2.548755 18 C 1.377609 5.989352 7.754173 6.865816 4.444595 19 C 6.855669 5.240291 5.255600 14.236372 3.867901 20 C 6.839787 4.733217 5.278856 13.589981 3.844841 21 C 6.058014 2.198941 1.324467 12.296018 3.606673 22 C 2.315168 6.471076 7.940673 7.774630 4.816461 23 C 7.399787 5.388329 5.502383 14.509184 4.332998 24 C 2.454815 6.710206 8.605057 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752169 4.127460 26 C 3.746092 7.844268 9.621079 4.833156 6.830100 27 C 2.830747 6.577574 8.655461 4.833741 5.641658 28 C 4.880646 8.714330 10.557670 3.511186 7.934387 29 C 4.216399 7.588721 9.681975 3.511445 6.933089 30 C 5.073935 8.604458 10.590371 2.591977 7.984431 31 C 6.468496 9.740342 11.731555 1.163402 9.303313 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480720 2.160943 34 H 4.072877 3.303541 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178469 9.319608 2.833946 36 H 4.064480 5.510466 6.986893 11.066662 2.768327 37 H 3.257141 6.387247 7.988574 10.134786 3.502389 38 H 3.792948 1.917717 4.052220 9.744485 1.934181 39 H 5.279601 3.545943 4.959969 11.538149 2.710545 40 H 7.586468 6.078225 5.814305 15.074072 4.730549 41 H 7.581752 5.306504 5.862126 14.000323 4.714281 42 H 6.411567 3.228129 2.153178 12.902095 4.016853 43 H 3.359286 7.332858 8.684285 7.746508 5.836391 44 H 7.099369 2.103221 2.150446 11.912050 4.961052 45 H 4.111187 8.215487 9.827849 5.633539 7.108115 46 H 2.449407 5.889145 8.048924 5.652403 4.881282 47 H 5.847215 9.637180 11.398230 3.494347 8.904606 48 H 4.844644 7.766224 9.923104 3.495020 7.271932 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583222 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689078 8.337985 6.625891 4.732209 27 C 5.223852 5.876630 7.086705 5.359247 4.123780 28 C 7.366349 7.826507 9.445897 7.697998 5.979922 29 C 6.586737 7.141852 8.356898 6.633958 5.509478 30 C 7.548960 8.030048 9.459901 7.706661 6.310242 31 C 8.923371 9.354429 10.760412 9.011868 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149986 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835669 8.595076 6.947591 4.863985 46 H 4.570928 5.313041 6.256331 4.578580 3.716677 47 H 8.305854 8.711117 10.422618 8.681138 6.876337 48 H 7.049106 7.595985 8.616042 6.950666 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781933 4.309090 6.827699 4.543817 4.997724 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809785 1.470284 9.276029 9.177971 25 C 4.912269 4.342228 7.250697 5.585236 5.076678 26 C 9.127132 9.158305 2.511244 10.494083 10.524980 27 C 8.141439 7.607243 2.482764 9.440190 8.975471 28 C 10.326673 10.156572 3.780619 11.685546 11.535630 29 C 9.462907 8.776600 3.762793 10.744857 10.134651 30 C 10.483253 9.991348 4.273867 11.805500 11.364383 31 C 11.829932 11.210469 5.702423 13.137653 12.573657 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798444 4.169408 5.116614 35 H 4.551062 3.846273 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528226 4.636796 4.296986 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803157 7.102594 4.405538 5.371460 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798576 4.892433 7.953257 6.368211 5.533493 45 H 9.240327 9.540978 2.745891 10.611604 10.883459 46 H 7.391807 6.661232 2.670874 8.643307 8.014889 47 H 11.250932 11.180282 4.655777 12.619522 12.558975 48 H 9.811080 8.868344 4.630101 11.037153 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078012 8.854795 0.000000 24 C 7.823425 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632887 7.946841 0.000000 26 C 8.830243 3.025628 11.106181 1.403779 9.024797 27 C 8.032866 3.778118 9.783947 1.403216 7.807811 28 C 9.876306 4.409611 12.213750 2.425955 9.857736 29 C 9.167439 4.960032 11.019382 2.426837 8.751959 30 C 10.034471 5.219198 12.180154 2.803776 9.737853 31 C 11.263328 6.624126 13.451896 4.232350 10.817660 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663790 3.871284 34 H 2.646806 4.614909 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727702 4.901451 6.527717 36 H 6.153623 5.781509 4.316249 6.398546 6.582296 37 H 7.009708 4.634063 5.932965 5.355653 7.593195 38 H 3.677149 5.671169 5.124532 5.635073 3.138958 39 H 4.687796 7.285974 3.372928 7.434840 4.276839 40 H 5.058134 8.515190 2.162733 9.989963 6.336338 41 H 5.779369 9.439990 2.145523 9.850648 5.539568 42 H 1.081145 6.945168 5.175750 8.213063 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471493 44 H 3.136743 8.480608 6.223374 8.508401 1.081491 45 H 8.948827 2.727888 11.342881 2.165832 9.369435 46 H 7.466732 4.044492 8.888295 2.147339 7.141214 47 H 10.706381 5.068263 13.198812 3.408811 10.746603 48 H 9.522093 5.902193 11.179459 3.409985 8.886799 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.709001 5.019925 6.821925 6.254589 7.062820 34 H 7.066314 6.557756 8.293672 7.863603 8.651896 35 H 6.254995 4.669767 7.192700 5.859575 7.028234 36 H 7.706562 6.350933 8.763827 7.593390 8.719441 37 H 6.541212 5.516452 7.632888 6.771304 7.738046 38 H 6.935120 5.328764 7.797747 6.404062 7.570797 39 H 8.812849 7.053865 9.703377 8.130889 9.404700 40 H 11.149482 10.261830 12.389682 11.593943 12.599082 41 H 11.223921 9.516644 12.161603 10.598261 11.881841 42 H 9.152591 8.580205 10.278452 9.770490 10.565496 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221581 10.304606 9.045240 10.061245 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251912 0.000000 34 H 10.015062 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749374 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740653 4.034336 2.600975 3.460924 3.492644 39 H 10.555175 4.319271 4.530194 4.581161 3.546192 40 H 13.957918 4.494147 6.149626 4.650796 6.438283 41 H 13.028269 5.806232 6.602098 6.116077 5.556461 42 H 11.840178 4.914936 3.580347 2.546722 6.846332 43 H 6.635011 5.143131 4.667249 5.397762 5.926850 44 H 11.044497 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844878 5.868267 7.052313 6.736071 46 H 4.596569 5.573801 4.582425 6.085448 3.783593 47 H 2.676179 8.956407 7.685792 9.113600 8.221461 48 H 2.676178 8.048917 6.775406 8.409881 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187037 4.508453 5.357785 4.701598 43 H 6.815406 5.592374 6.667628 8.347282 9.354831 44 H 7.266328 8.338926 3.662991 4.661167 7.154564 45 H 8.031591 6.781822 7.433641 9.307545 11.178275 46 H 5.501256 4.870133 4.465350 6.052581 9.516702 47 H 9.757914 8.562261 8.810767 10.753823 13.285718 48 H 7.826644 7.162430 6.520269 8.117462 11.943685 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610399 0.000000 44 H 5.807186 4.167815 9.291422 0.000000 45 H 11.654931 9.149012 2.249730 10.010169 0.000000 46 H 8.508137 8.074608 4.798811 7.531763 4.298448 47 H 13.207332 11.061461 4.700637 11.199025 2.451514 48 H 10.550405 10.211799 6.348173 9.065270 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114483411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003132 -0.000002089 2 9 0.000000302 -0.000002327 -0.000000761 3 9 -0.000000172 0.000001412 -0.000000220 4 8 -0.000000226 0.000001493 0.000000609 5 7 0.000000040 -0.000001023 0.000002869 6 7 0.000000096 -0.000000197 -0.000001414 7 7 -0.000000235 0.000000295 0.000003881 8 7 -0.000000144 -0.000001024 0.000005253 9 7 -0.000000288 0.000002440 -0.000000024 10 6 -0.000000050 0.000000119 0.000000094 11 6 0.000000109 -0.000000400 -0.000001681 12 6 0.000000089 -0.000001295 0.000001323 13 6 -0.000000068 0.000000393 0.000000024 14 6 -0.000000026 0.000001099 -0.000002848 15 6 0.000000153 -0.000001105 -0.000001663 16 6 0.000000145 -0.000000757 -0.000000477 17 6 -0.000000231 0.000001980 0.000000370 18 6 0.000000209 -0.000001227 -0.000001400 19 6 0.000000085 -0.000000488 -0.000000482 20 6 -0.000000259 0.000002361 0.000000255 21 6 0.000000179 -0.000001957 0.000003829 22 6 0.000000393 -0.000002812 -0.000001854 23 6 -0.000000148 0.000001083 -0.000000107 24 6 0.000000089 -0.000000435 -0.000001170 25 6 -0.000000180 0.000000235 0.000005103 26 6 0.000000265 -0.000001345 -0.000001264 27 6 -0.000000150 0.000001215 -0.000000730 28 6 0.000000118 -0.000000613 -0.000001003 29 6 -0.000000203 0.000001988 -0.000000474 30 6 -0.000000101 0.000001044 -0.000000541 31 6 -0.000000211 0.000001818 -0.000000277 32 1 0.000000249 -0.000001342 -0.000002133 33 1 0.000000115 -0.000001507 0.000001436 34 1 0.000000279 -0.000002506 0.000000879 35 1 -0.000000154 0.000002070 -0.000002449 36 1 -0.000000074 0.000001578 -0.000002908 37 1 0.000000073 0.000000715 -0.000004101 38 1 -0.000000245 0.000001527 0.000001791 39 1 -0.000000385 0.000002944 0.000000651 40 1 0.000000205 -0.000001456 -0.000000820 41 1 -0.000000457 0.000003566 0.000000529 42 1 0.000000219 -0.000003043 0.000003460 43 1 0.000000536 -0.000003802 -0.000002040 44 1 -0.000000383 0.000001207 0.000006074 45 1 0.000000351 -0.000002659 -0.000001621 46 1 -0.000000209 0.000001938 -0.000000658 47 1 0.000000193 -0.000001338 -0.000001098 48 1 -0.000000393 0.000003271 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000017 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.59D-11 DEPred=-7.05D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.12985926D-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: 0.69385 0.30615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 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0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.448746D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714665 2.562757 2 9 0 -3.569175 -1.142511 1.732025 3 9 0 -7.010380 -1.112132 -1.438035 4 8 0 -0.873535 0.290060 -1.258579 5 7 0 -2.130554 2.040721 0.730549 6 7 0 1.550235 -1.017783 0.229941 7 7 0 -1.823202 2.743063 -0.382394 8 7 0 -3.484580 3.761605 0.750838 9 7 0 8.660754 0.930120 -1.670608 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256224 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805336 -2.513837 -0.940641 15 6 0 0.478390 -1.383429 0.866270 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519362 -0.242653 -1.770085 18 6 0 2.652131 -0.968644 1.055300 19 6 0 -5.304182 -1.134729 0.170915 20 6 0 -4.851017 -0.456751 -2.113539 21 6 0 -3.121973 2.659732 1.390059 22 6 0 2.404190 -1.316171 2.361074 23 6 0 -5.722442 -0.899764 -1.130610 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665498 3.762673 -0.326745 26 6 0 5.113884 -0.523073 1.273429 27 6 0 4.033625 -0.211645 -0.863696 28 6 0 6.325799 -0.139687 0.723537 29 6 0 5.240595 0.173371 -1.425479 30 6 0 6.396679 0.211797 -0.633149 31 6 0 7.644516 0.607688 -1.204988 32 1 0 -1.527091 -2.012024 1.021016 33 1 0 -0.380018 1.026585 1.182307 34 1 0 -1.859190 0.401374 1.947537 35 1 0 -0.152173 -2.100696 -1.710646 36 1 0 -1.796859 -2.678083 -1.370176 37 1 0 -0.403985 -3.479851 -0.623416 38 1 0 -1.072147 1.245336 -1.315328 39 1 0 -2.815609 0.095423 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210903 -0.286364 -3.121925 42 1 0 -3.535378 2.283106 2.315329 43 1 0 3.087302 -1.361161 3.197148 44 1 0 -2.679785 4.528952 -1.089788 45 1 0 5.081116 -0.792676 2.323755 46 1 0 3.135073 -0.242907 -1.469308 47 1 0 7.219527 -0.111054 1.337595 48 1 0 5.294173 0.445116 -2.474394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076023 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811784 7 N 5.930785 4.755720 6.548567 2.772507 1.351440 8 N 7.156588 5.002023 6.401230 4.786120 2.189804 9 N 9.352697 12.862537 15.805357 9.564628 11.110865 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660019 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959377 3.843693 6.111038 4.205485 1.342028 22 C 1.711999 6.008906 10.154259 5.140559 5.872924 23 C 7.497775 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641462 11.141177 5.200955 6.618803 25 C 7.072918 5.395924 6.623948 4.017275 2.090252 26 C 4.702433 8.717198 12.437717 6.551446 7.703872 27 C 4.977163 8.087450 11.095530 4.948522 6.753657 28 C 6.077530 9.996661 13.545173 7.479565 8.732935 29 C 6.294673 9.450578 12.318241 6.117521 7.903752 30 C 6.767082 10.331817 13.496290 7.297486 8.827137 31 C 8.191656 11.723314 14.757305 8.524139 10.067367 32 H 2.767174 2.330600 6.076446 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596912 2.072905 34 H 3.416386 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944290 6.934448 2.537802 5.198534 36 H 4.784364 3.888796 5.444043 3.110442 5.176051 37 H 3.821343 4.585814 7.064994 3.851770 5.940621 38 H 5.208334 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866899 3.475088 6.139302 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186135 6.699473 44 H 8.006084 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677561 12.667178 7.033016 7.910413 46 H 4.909700 7.483633 10.182669 4.049371 6.146638 47 H 6.775565 10.845071 14.532602 8.508740 9.613670 48 H 7.118542 9.938484 12.445927 6.288313 8.242827 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613533 10.717256 12.703930 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453273 1.547258 13 C 4.676124 3.424842 4.416670 11.841367 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525189 4.317745 4.702917 12.939638 2.577686 17 C 5.504702 3.703667 4.731844 12.236851 2.548755 18 C 1.377609 5.989351 7.754172 6.865815 4.444595 19 C 6.855669 5.240291 5.255602 14.236371 3.867901 20 C 6.839787 4.733217 5.278857 13.589980 3.844840 21 C 6.058012 2.198941 1.324467 12.296011 3.606673 22 C 2.315168 6.471077 7.940673 7.774630 4.816462 23 C 7.399787 5.388329 5.502384 14.509183 4.332998 24 C 2.454815 6.710204 8.605054 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752162 4.127460 26 C 3.746092 7.844269 9.621079 4.833156 6.830101 27 C 2.830747 6.577566 8.655452 4.833741 5.641655 28 C 4.880646 8.714330 10.557669 3.511186 7.934387 29 C 4.216399 7.588713 9.681966 3.511444 6.933087 30 C 5.073935 8.604454 10.590366 2.591977 7.984430 31 C 6.468496 9.740336 11.731548 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480716 2.160943 34 H 4.072876 3.303541 3.919839 11.137314 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792947 1.917717 4.052220 9.744482 1.934181 39 H 5.279601 3.545943 4.959970 11.538148 2.710545 40 H 7.586467 6.078225 5.814306 15.074071 4.730549 41 H 7.581752 5.306504 5.862128 14.000322 4.714281 42 H 6.411565 3.228129 2.153178 12.902089 4.016854 43 H 3.359286 7.332858 8.684285 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912043 4.961052 45 H 4.111187 8.215491 9.827854 5.633539 7.108116 46 H 2.449407 5.889134 8.048912 5.652403 4.881277 47 H 5.847215 9.637182 11.398231 3.494347 8.904607 48 H 4.844644 7.766212 9.923091 3.495020 7.271928 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129012 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583220 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689079 8.337985 6.625890 4.732209 27 C 5.223852 5.876625 7.086703 5.359249 4.123780 28 C 7.366349 7.826507 9.445897 7.697998 5.979922 29 C 6.586737 7.141847 8.356896 6.633961 5.509478 30 C 7.548960 8.030045 9.459900 7.706663 6.310242 31 C 8.923371 9.354425 10.760411 9.011869 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835672 8.595078 6.947590 4.863985 46 H 4.570928 5.313033 6.256328 4.578584 3.716677 47 H 8.305854 8.711118 10.422618 8.681138 6.876337 48 H 7.049106 7.595978 8.616039 6.950670 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309091 6.827697 4.543818 4.997725 22 C 6.662661 7.301191 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177971 25 C 4.912269 4.342229 7.250696 5.585236 5.076679 26 C 9.127133 9.158306 2.511244 10.494083 10.524980 27 C 8.141437 7.607242 2.482764 9.440188 8.975470 28 C 10.326673 10.156572 3.780619 11.685546 11.535630 29 C 9.462905 8.776598 3.762793 10.744856 10.134649 30 C 10.483252 9.991347 4.273867 11.805499 11.364382 31 C 11.829931 11.210467 5.702423 13.137652 12.573656 32 H 2.737814 3.858764 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296986 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803158 7.102592 4.405539 5.371461 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798576 4.892434 7.953256 6.368211 5.533494 45 H 9.240329 9.540979 2.745891 10.611605 10.883460 46 H 7.391804 6.661230 2.670874 8.643305 8.014886 47 H 11.250933 11.180283 4.655777 12.619522 12.558975 48 H 9.811078 8.868342 4.630101 11.037151 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823422 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632888 7.946839 0.000000 26 C 8.830243 3.025628 11.106182 1.403779 9.024798 27 C 8.032858 3.778118 9.783946 1.403216 7.807803 28 C 9.876305 4.409611 12.213750 2.425955 9.857735 29 C 9.167431 4.960032 11.019380 2.426837 8.751949 30 C 10.034465 5.219198 12.180153 2.803776 9.737847 31 C 11.263322 6.624126 13.451896 4.232350 10.817654 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663788 3.871284 34 H 2.646806 4.614909 5.108097 6.065304 4.137732 35 H 6.410597 4.871280 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316250 6.398547 6.582296 37 H 7.009709 4.634063 5.932965 5.355655 7.593195 38 H 3.677149 5.671170 5.124531 5.635072 3.138958 39 H 4.687797 7.285974 3.372928 7.434840 4.276839 40 H 5.058135 8.515190 2.162733 9.989963 6.336338 41 H 5.779370 9.439991 2.145523 9.850648 5.539569 42 H 1.081145 6.945168 5.175752 8.213060 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471494 44 H 3.136743 8.480608 6.223374 8.508398 1.081491 45 H 8.948831 2.727889 11.342882 2.165832 9.369439 46 H 7.466721 4.044492 8.888293 2.147339 7.141202 47 H 10.706382 5.068263 13.198812 3.408811 10.746604 48 H 9.522082 5.902193 11.179457 3.409985 8.886786 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141259 8.078492 7.520829 8.394508 33 H 5.709002 5.019919 6.821924 6.254583 7.062817 34 H 7.066314 6.557751 8.293671 7.863598 8.651893 35 H 6.254995 4.669770 7.192700 5.859578 7.028235 36 H 7.706561 6.350936 8.763827 7.593392 8.719442 37 H 6.541211 5.516456 7.632888 6.771309 7.738048 38 H 6.935122 5.328759 7.797747 6.404057 7.570794 39 H 8.812850 7.053863 9.703377 8.130887 9.404699 40 H 11.149483 10.261828 12.389682 11.593941 12.599081 41 H 11.223921 9.516643 12.161603 10.598259 11.881840 42 H 9.152592 8.580198 10.278451 9.770482 10.565491 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583790 8.221573 10.304605 9.045230 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382588 3.251912 0.000000 34 H 10.015059 2.606381 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749374 0.000000 36 H 9.998156 2.496839 4.716690 4.527047 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492643 39 H 10.555174 4.319271 4.530194 4.581161 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438283 41 H 13.028268 5.806232 6.602098 6.116077 5.556461 42 H 11.840172 4.914937 3.580347 2.546722 6.846333 43 H 6.635010 5.143131 4.667250 5.397762 5.926850 44 H 11.044490 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868271 7.052315 6.736069 46 H 4.596569 5.573801 4.582416 6.085441 3.783598 47 H 2.676179 8.956407 7.685793 9.113600 8.221460 48 H 2.676178 8.048917 6.775397 8.409875 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357786 4.701599 43 H 6.815406 5.592373 6.667629 8.347282 9.354831 44 H 7.266328 8.338926 3.662991 4.661167 7.154565 45 H 8.031589 6.781819 7.433644 9.307547 11.178276 46 H 5.501260 4.870141 4.465342 6.052578 9.516700 47 H 9.757913 8.562260 8.810768 10.753823 13.285719 48 H 7.826647 7.162436 6.520262 8.117459 11.943683 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610399 0.000000 44 H 5.807186 4.167815 9.291422 0.000000 45 H 11.654932 9.149015 2.249730 10.010174 0.000000 46 H 8.508135 8.074599 4.798810 7.531750 4.298448 47 H 13.207333 11.061462 4.700637 11.199027 2.451514 48 H 10.550402 10.211789 6.348173 9.065256 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114934352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3043 1662. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000555 -0.000003118 -0.000002113 2 9 0.000000304 -0.000002325 -0.000000778 3 9 -0.000000205 0.000001407 -0.000000228 4 8 -0.000000221 0.000001534 0.000000616 5 7 0.000000062 -0.000000929 0.000002733 6 7 0.000000115 -0.000000205 -0.000001507 7 7 -0.000000302 0.000000205 0.000004061 8 7 -0.000000240 -0.000000911 0.000005250 9 7 -0.000000257 0.000002443 -0.000000038 10 6 -0.000000091 0.000000130 0.000000105 11 6 0.000000083 -0.000000388 -0.000001706 12 6 0.000000038 -0.000001204 0.000001323 13 6 -0.000000119 0.000000365 0.000000006 14 6 -0.000000033 0.000001084 -0.000002855 15 6 0.000000099 -0.000001099 -0.000001583 16 6 0.000000193 -0.000000738 -0.000000521 17 6 -0.000000177 0.000001978 0.000000449 18 6 0.000000208 -0.000001224 -0.000001264 19 6 0.000000107 -0.000000494 -0.000000450 20 6 -0.000000255 0.000002366 0.000000231 21 6 0.000000317 -0.000002155 0.000003847 22 6 0.000000361 -0.000002831 -0.000001860 23 6 -0.000000146 0.000001080 -0.000000106 24 6 0.000000091 -0.000000443 -0.000001164 25 6 -0.000000090 0.000000208 0.000005023 26 6 0.000000338 -0.000001319 -0.000001255 27 6 -0.000000129 0.000001227 -0.000000805 28 6 0.000000116 -0.000000569 -0.000001133 29 6 -0.000000071 0.000001988 -0.000000410 30 6 -0.000000027 0.000001060 -0.000000546 31 6 -0.000000420 0.000001756 -0.000000187 32 1 0.000000255 -0.000001351 -0.000002129 33 1 0.000000110 -0.000001521 0.000001438 34 1 0.000000295 -0.000002510 0.000000863 35 1 -0.000000149 0.000002076 -0.000002450 36 1 -0.000000069 0.000001578 -0.000002907 37 1 0.000000075 0.000000713 -0.000004099 38 1 -0.000000229 0.000001500 0.000001795 39 1 -0.000000402 0.000002940 0.000000651 40 1 0.000000198 -0.000001458 -0.000000822 41 1 -0.000000465 0.000003568 0.000000524 42 1 0.000000192 -0.000003028 0.000003482 43 1 0.000000519 -0.000003806 -0.000002064 44 1 -0.000000398 0.000001227 0.000006072 45 1 0.000000343 -0.000002643 -0.000001613 46 1 -0.000000232 0.000001918 -0.000000664 47 1 0.000000159 -0.000001328 -0.000001099 48 1 -0.000000409 0.000003247 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 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 0.000000040 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 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.36431331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33366 0.66634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.626603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714659 2.562758 2 9 0 -3.569176 -1.142515 1.732023 3 9 0 -7.010377 -1.112137 -1.438041 4 8 0 -0.873535 0.290064 -1.258576 5 7 0 -2.130558 2.040722 0.730552 6 7 0 1.550235 -1.017781 0.229941 7 7 0 -1.823204 2.743066 -0.382388 8 7 0 -3.484587 3.761604 0.750841 9 7 0 8.660757 0.930108 -1.670612 10 6 0 -1.561271 -0.209893 -0.138841 11 6 0 -0.886741 -1.562345 0.256225 12 6 0 -1.438031 0.801601 1.025506 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805335 -2.513833 -0.940641 15 6 0 0.478390 -1.383426 0.866271 16 6 0 -3.968977 -0.907372 0.461943 17 6 0 -3.519361 -0.242650 -1.770086 18 6 0 2.652132 -0.968641 1.055300 19 6 0 -5.304182 -1.134733 0.170911 20 6 0 -4.851015 -0.456750 -2.113541 21 6 0 -3.121980 2.659730 1.390062 22 6 0 2.404191 -1.316165 2.361075 23 6 0 -5.722440 -0.899766 -1.130614 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665502 3.762675 -0.326740 26 6 0 5.113885 -0.523069 1.273429 27 6 0 4.033628 -0.211651 -0.863698 28 6 0 6.325801 -0.139687 0.723535 29 6 0 5.240598 0.173363 -1.425482 30 6 0 6.396681 0.211791 -0.633152 31 6 0 7.644518 0.607680 -1.204992 32 1 0 -1.527090 -2.012023 1.021016 33 1 0 -0.380022 1.026586 1.182312 34 1 0 -1.859195 0.401373 1.947539 35 1 0 -0.152172 -2.100692 -1.710645 36 1 0 -1.796857 -2.678080 -1.370175 37 1 0 -0.403982 -3.479847 -0.623416 38 1 0 -1.072147 1.245340 -1.315323 39 1 0 -2.815607 0.095428 -2.522215 40 1 0 -5.989093 -1.482412 0.935018 41 1 0 -5.210900 -0.286362 -3.121927 42 1 0 -3.535386 2.283102 2.315330 43 1 0 3.087303 -1.361154 3.197149 44 1 0 -2.679788 4.528955 -1.089782 45 1 0 5.081116 -0.792668 2.323756 46 1 0 3.135076 -0.242915 -1.469311 47 1 0 7.219528 -0.111051 1.337594 48 1 0 5.294177 0.445102 -2.474398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076020 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336683 8.722108 3.130624 4.811787 7 N 5.930781 4.755722 6.548569 2.772507 1.351440 8 N 7.156586 5.002025 6.401230 4.786119 2.189804 9 N 9.352697 12.862541 15.805357 9.564630 11.110875 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672689 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081968 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260420 9.980051 4.400987 5.660022 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843695 6.111038 4.205485 1.342028 22 C 1.711998 6.008908 10.154260 5.140557 5.872925 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141177 5.200956 6.618808 25 C 7.072914 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551445 7.703876 27 C 4.977163 8.087453 11.095530 4.948524 6.753666 28 C 6.077530 9.996663 13.545173 7.479565 8.732940 29 C 6.294673 9.450581 12.318241 6.117523 7.903762 30 C 6.767082 10.331820 13.496290 7.297488 8.827145 31 C 8.191656 11.723318 14.757305 8.524141 10.067376 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416385 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944288 6.934445 2.537803 5.198535 36 H 4.784365 3.888792 5.444041 3.110444 5.176051 37 H 3.821346 4.585812 7.064993 3.851771 5.940621 38 H 5.208331 4.606878 6.390254 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866899 3.475089 6.139300 4.881645 2.131621 43 H 2.446120 6.819319 11.113511 6.186133 6.699472 44 H 8.006080 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677563 12.667178 7.033014 7.910414 46 H 4.909700 7.483636 10.182669 4.049375 6.146649 47 H 6.775565 10.845074 14.532602 8.508740 9.613674 48 H 7.118542 9.938487 12.445926 6.288317 8.242839 6 7 8 9 10 6 N 0.000000 7 N 5.089107 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613533 10.717265 12.703944 0.000000 10 C 3.235762 2.974540 4.501496 10.398835 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587870 2.428952 3.609079 10.453281 1.547258 13 C 4.676125 3.424843 4.416670 11.841369 1.535096 14 C 3.026078 5.383557 7.029980 10.099529 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939640 2.577686 17 C 5.504702 3.703667 4.731843 12.236851 2.548754 18 C 1.377609 5.989352 7.754175 6.865815 4.444596 19 C 6.855669 5.240293 5.255603 14.236372 3.867901 20 C 6.839786 4.733218 5.278856 13.589980 3.844840 21 C 6.058016 2.198941 1.324467 12.296024 3.606673 22 C 2.315168 6.471075 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509183 4.332998 24 C 2.454815 6.710207 8.605060 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752173 4.127460 26 C 3.746092 7.844270 9.621084 4.833156 6.830102 27 C 2.830747 6.577574 8.655463 4.833741 5.641658 28 C 4.880646 8.714333 10.557676 3.511186 7.934388 29 C 4.216399 7.588723 9.681978 3.511444 6.933090 30 C 5.073935 8.604461 10.590376 2.591976 7.984432 31 C 6.468496 9.740345 11.731560 1.163402 9.303314 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968559 2.734476 4.159905 9.480726 2.160943 34 H 4.072880 3.303540 3.919839 11.137323 2.194398 35 H 2.799422 5.293260 7.178469 9.319607 2.833946 36 H 4.064480 5.510467 6.986893 11.066661 2.768327 37 H 3.257139 6.387247 7.988575 10.134783 3.502390 38 H 3.792947 1.917717 4.052220 9.744486 1.934181 39 H 5.279600 3.545943 4.959968 11.538147 2.710545 40 H 7.586468 6.078227 5.814308 15.074073 4.730549 41 H 7.581751 5.306505 5.862126 14.000321 4.714281 42 H 6.411570 3.228129 2.153178 12.902102 4.016853 43 H 3.359286 7.332856 8.684285 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912053 4.961052 45 H 4.111187 8.215489 9.827855 5.633539 7.108116 46 H 2.449407 5.889144 8.048924 5.652403 4.881282 47 H 5.847215 9.637184 11.398237 3.494347 8.904608 48 H 4.844644 7.766225 9.923107 3.495020 7.271933 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534014 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583225 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689082 8.337986 6.625889 4.732209 27 C 5.223852 5.876633 7.086705 5.359246 4.123780 28 C 7.366349 7.826512 9.445898 7.697996 5.979922 29 C 6.586737 7.141856 8.356898 6.633957 5.509478 30 C 7.548960 8.030052 9.459902 7.706660 6.310242 31 C 8.923371 9.354433 10.760412 9.011866 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236819 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626153 43 H 4.947982 5.465545 7.199424 5.796775 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362579 6.835673 8.595078 6.947590 4.863985 46 H 4.570928 5.313043 6.256330 4.578580 3.716677 47 H 8.305854 8.711122 10.422619 8.681136 6.876337 48 H 7.049106 7.595988 8.616042 6.950665 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827701 4.543818 4.997724 22 C 6.662663 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809784 1.470284 9.276030 9.177970 25 C 4.912271 4.342229 7.250697 5.585238 5.076679 26 C 9.127134 9.158305 2.511244 10.494084 10.524980 27 C 8.141439 7.607242 2.482764 9.440190 8.975470 28 C 10.326675 10.156572 3.780619 11.685547 11.535629 29 C 9.462908 8.776599 3.762793 10.744857 10.134649 30 C 10.483254 9.991347 4.273867 11.805500 11.364382 31 C 11.829933 11.210468 5.702423 13.137654 12.573656 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631944 5.471890 5.749149 34 H 2.893266 4.122093 4.798447 4.169408 5.116613 35 H 4.551060 3.846272 4.098306 5.569249 4.994396 36 H 3.348158 3.009695 5.347767 4.130156 3.848997 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803155 7.102597 4.405538 5.371459 43 H 7.581447 8.341011 2.220576 8.923362 9.593657 44 H 5.798578 4.892434 7.953257 6.368214 5.533495 45 H 9.240329 9.540978 2.745890 10.611606 10.883459 46 H 7.391807 6.661231 2.670874 8.643306 8.014887 47 H 11.250934 11.180282 4.655777 12.619524 12.558975 48 H 9.811080 8.868343 4.630101 11.037153 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823428 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632889 7.946843 0.000000 26 C 8.830248 3.025628 11.106182 1.403779 9.024800 27 C 8.032868 3.778118 9.783946 1.403216 7.807812 28 C 9.876313 4.409611 12.213751 2.425955 9.857740 29 C 9.167443 4.960032 11.019381 2.426837 8.751960 30 C 10.034476 5.219198 12.180153 2.803776 9.737856 31 C 11.263334 6.624126 13.451896 4.232350 10.817664 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663794 3.871283 34 H 2.646806 4.614911 5.108097 6.065310 4.137732 35 H 6.410597 4.871281 5.727700 4.901450 6.527717 36 H 6.153623 5.781509 4.316247 6.398545 6.582296 37 H 7.009708 4.634063 5.932964 5.355652 7.593195 38 H 3.677149 5.671167 5.124532 5.635073 3.138957 39 H 4.687795 7.285973 3.372928 7.434839 4.276838 40 H 5.058136 8.515192 2.162733 9.989964 6.336341 41 H 5.779368 9.439990 2.145523 9.850647 5.539569 42 H 1.081145 6.945171 5.175750 8.213068 3.150613 43 H 7.615002 1.080595 9.826188 2.948847 8.471492 44 H 3.136743 8.480606 6.223376 8.508401 1.081491 45 H 8.948834 2.727888 11.342882 2.165832 9.369438 46 H 7.466733 4.044492 8.888293 2.147339 7.141213 47 H 10.706389 5.068263 13.198813 3.408811 10.746608 48 H 9.522096 5.902193 11.179458 3.409985 8.886800 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.709006 5.019929 6.821930 6.254594 7.062826 34 H 7.066319 6.557759 8.293677 7.863607 8.651901 35 H 6.254994 4.669766 7.192698 5.859574 7.028232 36 H 7.706561 6.350933 8.763826 7.593389 8.719440 37 H 6.541209 5.516450 7.632885 6.771302 7.738043 38 H 6.935121 5.328763 7.797748 6.404062 7.570797 39 H 8.812849 7.053864 9.703376 8.130887 9.404699 40 H 11.149484 10.261830 12.389683 11.593943 12.599083 41 H 11.223920 9.516642 12.161602 10.598258 11.881839 42 H 9.152598 8.580209 10.278459 9.770495 10.565502 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583791 8.221581 10.304608 9.045241 10.061247 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382598 3.251911 0.000000 34 H 10.015067 2.606380 1.778881 0.000000 35 H 8.269180 3.059450 4.266261 4.749375 0.000000 36 H 9.998154 2.496839 4.716690 4.527046 1.776031 37 H 9.045687 2.473871 4.854809 4.877635 1.774132 38 H 8.740654 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319273 4.530193 4.581160 3.546191 40 H 13.957918 4.494147 6.149627 4.650796 6.438280 41 H 13.028267 5.806233 6.602098 6.116077 5.556459 42 H 11.840185 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667249 5.397765 5.926850 44 H 11.044499 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844877 5.868272 7.052318 6.736069 46 H 4.596569 5.573801 4.582428 6.085451 3.783593 47 H 2.676179 8.956407 7.685798 9.113606 8.221459 48 H 2.676178 8.048917 6.775410 8.409885 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931367 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357783 4.701599 43 H 6.815406 5.592374 6.667626 8.347281 9.354833 44 H 7.266329 8.338926 3.662991 4.661166 7.154568 45 H 8.031589 6.781819 7.433641 9.307545 11.178277 46 H 5.501256 4.870133 4.465349 6.052579 9.516702 47 H 9.757912 8.562257 8.810768 10.753822 13.285720 48 H 7.826643 7.162428 6.520269 8.117460 11.943685 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610402 0.000000 44 H 5.807187 4.167815 9.291420 0.000000 45 H 11.654931 9.149019 2.249730 10.010172 0.000000 46 H 8.508134 8.074610 4.798811 7.531761 4.298448 47 H 13.207331 11.061470 4.700637 11.199029 2.451514 48 H 10.550402 10.211803 6.348173 9.065270 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113408134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2842 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000448 -0.000003145 -0.000002100 2 9 0.000000315 -0.000002323 -0.000000746 3 9 -0.000000155 0.000001417 -0.000000210 4 8 -0.000000201 0.000001473 0.000000590 5 7 0.000000009 -0.000001014 0.000002927 6 7 0.000000115 -0.000000220 -0.000001366 7 7 -0.000000187 0.000000351 0.000003730 8 7 -0.000000043 -0.000001123 0.000005247 9 7 -0.000000334 0.000002431 -0.000000004 10 6 -0.000000002 0.000000066 0.000000086 11 6 0.000000103 -0.000000371 -0.000001677 12 6 0.000000108 -0.000001359 0.000001310 13 6 -0.000000037 0.000000423 0.000000004 14 6 -0.000000017 0.000001092 -0.000002854 15 6 0.000000201 -0.000001080 -0.000001646 16 6 0.000000094 -0.000000780 -0.000000406 17 6 -0.000000258 0.000001983 0.000000326 18 6 0.000000194 -0.000001188 -0.000001474 19 6 0.000000070 -0.000000482 -0.000000501 20 6 -0.000000300 0.000002343 0.000000273 21 6 0.000000067 -0.000001872 0.000003877 22 6 0.000000410 -0.000002823 -0.000001879 23 6 -0.000000122 0.000001098 -0.000000138 24 6 0.000000100 -0.000000443 -0.000001170 25 6 -0.000000244 0.000000268 0.000005153 26 6 0.000000184 -0.000001360 -0.000001292 27 6 -0.000000148 0.000001213 -0.000000706 28 6 0.000000091 -0.000000648 -0.000000890 29 6 -0.000000318 0.000001972 -0.000000497 30 6 -0.000000169 0.000001037 -0.000000536 31 6 -0.000000001 0.000001878 -0.000000369 32 1 0.000000240 -0.000001352 -0.000002124 33 1 0.000000134 -0.000001498 0.000001434 34 1 0.000000266 -0.000002513 0.000000888 35 1 -0.000000156 0.000002072 -0.000002442 36 1 -0.000000082 0.000001575 -0.000002912 37 1 0.000000069 0.000000724 -0.000004100 38 1 -0.000000263 0.000001541 0.000001819 39 1 -0.000000376 0.000002941 0.000000644 40 1 0.000000209 -0.000001452 -0.000000819 41 1 -0.000000449 0.000003566 0.000000537 42 1 0.000000237 -0.000003031 0.000003445 43 1 0.000000542 -0.000003808 -0.000002017 44 1 -0.000000375 0.000001178 0.000006085 45 1 0.000000377 -0.000002646 -0.000001623 46 1 -0.000000193 0.000001934 -0.000000646 47 1 0.000000228 -0.000001326 -0.000001090 48 1 -0.000000378 0.000003279 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 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 0.000000019 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= 7.73D-12 DEPred=-1.63D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.88329374D-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: 0.66183 0.33817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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1.92709 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 2.07393 0.00000 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0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11767 0.00000 0.00000 -0.00000 -0.00000 -3.11767 D90 0.02428 0.00000 0.00000 -0.00000 -0.00000 0.02427 D91 0.02305 0.00000 0.00000 -0.00000 -0.00000 0.02305 D92 -3.11819 0.00000 0.00000 -0.00000 -0.00000 -3.11819 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.124278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714670 2.562755 2 9 0 -3.569174 -1.142510 1.732025 3 9 0 -7.010381 -1.112131 -1.438033 4 8 0 -0.873536 0.290058 -1.258581 5 7 0 -2.130552 2.040721 0.730548 6 7 0 1.550234 -1.017783 0.229941 7 7 0 -1.823200 2.743062 -0.382395 8 7 0 -3.484576 3.761607 0.750838 9 7 0 8.660752 0.930125 -1.670605 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562349 0.256223 12 6 0 -1.438026 0.801599 1.025501 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805337 -2.513838 -0.940643 15 6 0 0.478389 -1.383431 0.866269 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519363 -0.242653 -1.770085 18 6 0 2.652130 -0.968645 1.055299 19 6 0 -5.304183 -1.134727 0.170916 20 6 0 -4.851019 -0.456751 -2.113538 21 6 0 -3.121969 2.659733 1.390060 22 6 0 2.404189 -1.316175 2.361073 23 6 0 -5.722443 -0.899763 -1.130608 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665495 3.762673 -0.326746 26 6 0 5.113883 -0.523070 1.273430 27 6 0 4.033625 -0.211647 -0.863696 28 6 0 6.325798 -0.139683 0.723539 29 6 0 5.240595 0.173371 -1.425479 30 6 0 6.396678 0.211799 -0.633148 31 6 0 7.644514 0.607692 -1.204986 32 1 0 -1.527092 -2.012025 1.021014 33 1 0 -0.380017 1.026583 1.182305 34 1 0 -1.859189 0.401373 1.947536 35 1 0 -0.152174 -2.100697 -1.710647 36 1 0 -1.796860 -2.678083 -1.370177 37 1 0 -0.403987 -3.479852 -0.623417 38 1 0 -1.072147 1.245335 -1.315330 39 1 0 -2.815610 0.095422 -2.522217 40 1 0 -5.989094 -1.482403 0.935026 41 1 0 -5.210905 -0.286364 -3.121924 42 1 0 -3.535373 2.283108 2.315330 43 1 0 3.087301 -1.361167 3.197147 44 1 0 -2.679782 4.528952 -1.089789 45 1 0 5.081114 -0.792671 2.323757 46 1 0 3.135074 -0.242912 -1.469309 47 1 0 7.219524 -0.111047 1.337597 48 1 0 5.294174 0.445114 -2.474393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076025 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811782 7 N 5.930787 4.755720 6.548567 2.772506 1.351440 8 N 7.156590 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862535 15.805358 9.564627 11.110860 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672693 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400988 5.660018 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959378 3.843694 6.111040 4.205486 1.342028 22 C 1.711998 6.008905 10.154259 5.140561 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141177 5.200956 6.618800 25 C 7.072920 5.395924 6.623949 4.017274 2.090252 26 C 4.702433 8.717196 12.437717 6.551446 7.703868 27 C 4.977163 8.087449 11.095531 4.948522 6.753655 28 C 6.077530 9.996658 13.545173 7.479564 8.732930 29 C 6.294673 9.450577 12.318242 6.117521 7.903749 30 C 6.767082 10.331815 13.496291 7.297486 8.827133 31 C 8.191656 11.723312 14.757305 8.524139 10.067362 32 H 2.767174 2.330600 6.076445 3.305038 4.107711 33 H 3.271144 3.895880 7.443252 2.596912 2.072905 34 H 3.416387 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944290 6.934450 2.537802 5.198534 36 H 4.784363 3.888797 5.444044 3.110441 5.176052 37 H 3.821342 4.585814 7.064995 3.851770 5.940621 38 H 5.208336 4.606878 6.390253 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866900 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186136 6.699473 44 H 8.006086 6.396807 7.120195 4.610774 3.131544 45 H 4.433168 8.677559 12.667177 7.033015 7.910408 46 H 4.909700 7.483633 10.182670 4.049372 6.146638 47 H 6.775565 10.845068 14.532601 8.508739 9.613664 48 H 7.118542 9.938483 12.445928 6.288313 8.242825 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717252 12.703924 0.000000 10 C 3.235760 2.974539 4.501497 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587864 2.428952 3.609079 10.453269 1.547258 13 C 4.676124 3.424842 4.416671 11.841366 1.535096 14 C 3.026080 5.383556 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317744 4.702918 12.939637 2.577686 17 C 5.504702 3.703667 4.731846 12.236851 2.548754 18 C 1.377609 5.989350 7.754170 6.865816 4.444595 19 C 6.855668 5.240290 5.255604 14.236370 3.867901 20 C 6.839787 4.733217 5.278860 13.589981 3.844840 21 C 6.058010 2.198941 1.324467 12.296005 3.606674 22 C 2.315168 6.471078 7.940673 7.774630 4.816462 23 C 7.399787 5.388329 5.502387 14.509183 4.332998 24 C 2.454815 6.710202 8.605050 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752156 4.127460 26 C 3.746092 7.844265 9.621073 4.833156 6.830100 27 C 2.830747 6.577565 8.655450 4.833741 5.641655 28 C 4.880646 8.714326 10.557663 3.511186 7.934386 29 C 4.216399 7.588711 9.681962 3.511445 6.933087 30 C 5.073935 8.604450 10.590360 2.591977 7.984429 31 C 6.468496 9.740332 11.731542 1.163402 9.303310 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480712 2.160943 34 H 4.072874 3.303540 3.919839 11.137311 2.194398 35 H 2.799424 5.293259 7.178470 9.319611 2.833946 36 H 4.064482 5.510465 6.986895 11.066665 2.768327 37 H 3.257143 6.387247 7.988576 10.134791 3.502390 38 H 3.792946 1.917716 4.052221 9.744481 1.934181 39 H 5.279601 3.545943 4.959971 11.538148 2.710545 40 H 7.586467 6.078225 5.814308 15.074070 4.730549 41 H 7.581753 5.306504 5.862130 14.000323 4.714281 42 H 6.411563 3.228129 2.153178 12.902082 4.016855 43 H 3.359285 7.332860 8.684285 7.746508 5.836392 44 H 7.099366 2.103222 2.150446 11.912037 4.961052 45 H 4.111187 8.215487 9.827847 5.633539 7.108115 46 H 2.449406 5.889134 8.048912 5.652403 4.881278 47 H 5.847215 9.637177 11.398223 3.494347 8.904606 48 H 4.844644 7.766211 9.923089 3.495020 7.271928 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534014 3.634286 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583218 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689076 8.337985 6.625892 4.732209 27 C 5.223852 5.876623 7.086703 5.359250 4.123780 28 C 7.366349 7.826504 9.445896 7.697999 5.979922 29 C 6.586737 7.141845 8.356896 6.633962 5.509478 30 C 7.548960 8.030042 9.459899 7.706664 6.310242 31 C 8.923371 9.354422 10.760410 9.011871 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835668 8.595077 6.947591 4.863985 46 H 4.570928 5.313033 6.256329 4.578584 3.716677 47 H 8.305854 8.711114 10.422617 8.681139 6.876337 48 H 7.049106 7.595976 8.616039 6.950670 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309093 6.827695 4.543820 4.997727 22 C 6.662661 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912270 4.342230 7.250694 5.585237 5.076680 26 C 9.127131 9.158305 2.511244 10.494082 10.524980 27 C 8.141437 7.607243 2.482764 9.440189 8.975471 28 C 10.326672 10.156572 3.780619 11.685545 11.535630 29 C 9.462905 8.776599 3.762793 10.744856 10.134650 30 C 10.483251 9.991348 4.273867 11.805499 11.364383 31 C 11.829930 11.210468 5.702423 13.137652 12.573657 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492556 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102589 4.405542 5.371464 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953255 6.368212 5.533494 45 H 9.240327 9.540979 2.745891 10.611603 10.883459 46 H 7.391805 6.661231 2.670874 8.643305 8.014888 47 H 11.250931 11.180282 4.655777 12.619521 12.558975 48 H 9.811078 8.868343 4.630101 11.037152 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823418 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946836 0.000000 26 C 8.830238 3.025628 11.106181 1.403779 9.024793 27 C 8.032856 3.778118 9.783947 1.403216 7.807801 28 C 9.876299 4.409611 12.213750 2.425955 9.857730 29 C 9.167427 4.960032 11.019381 2.426837 8.751947 30 C 10.034460 5.219198 12.180153 2.803776 9.737843 31 C 11.263316 6.624126 13.451896 4.232350 10.817648 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663785 3.871284 34 H 2.646806 4.614909 5.108097 6.065302 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153625 5.781508 4.316251 6.398548 6.582296 37 H 7.009709 4.634062 5.932966 5.355656 7.593195 38 H 3.677149 5.671171 5.124531 5.635071 3.138957 39 H 4.687798 7.285975 3.372928 7.434841 4.276840 40 H 5.058137 8.515189 2.162733 9.989962 6.336339 41 H 5.779372 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945166 5.175755 8.213056 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471495 44 H 3.136743 8.480609 6.223375 8.508395 1.081491 45 H 8.948825 2.727889 11.342881 2.165832 9.369434 46 H 7.466721 4.044492 8.888294 2.147339 7.141202 47 H 10.706375 5.068263 13.198812 3.408811 10.746598 48 H 9.522079 5.902193 11.179459 3.409985 8.886784 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708998 5.019917 6.821920 6.254580 7.062813 34 H 7.066311 6.557749 8.293667 7.863596 8.651890 35 H 6.254996 4.669770 7.192701 5.859578 7.028236 36 H 7.706563 6.350936 8.763828 7.593393 8.719444 37 H 6.541214 5.516457 7.632891 6.771310 7.738050 38 H 6.935120 5.328759 7.797746 6.404057 7.570793 39 H 8.812850 7.053865 9.703378 8.130888 9.404700 40 H 11.149481 10.261828 12.389680 11.593941 12.599081 41 H 11.223921 9.516644 12.161604 10.598261 11.881841 42 H 9.152585 8.580195 10.278444 9.770479 10.565485 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583785 8.221571 10.304600 9.045227 10.061235 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382584 3.251912 0.000000 34 H 10.015055 2.606381 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045696 2.473871 4.854808 4.877635 1.774132 38 H 8.740649 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319271 4.530194 4.581161 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438284 41 H 13.028269 5.806231 6.602098 6.116078 5.556462 42 H 11.840166 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667251 5.397763 5.926849 44 H 11.044485 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868266 7.052311 6.736070 46 H 4.596569 5.573801 4.582416 6.085441 3.783597 47 H 2.676179 8.956407 7.685788 9.113596 8.221462 48 H 2.676178 8.048917 6.775395 8.409873 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420188 7.187039 4.508453 5.357788 4.701602 43 H 6.815405 5.592372 6.667631 8.347283 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154565 45 H 8.031591 6.781822 7.433642 9.307547 11.178274 46 H 5.501260 4.870140 4.465343 6.052580 9.516701 47 H 9.757915 8.562263 8.810766 10.753823 13.285717 48 H 7.826647 7.162437 6.520262 8.117460 11.943684 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807187 4.167815 9.291424 0.000000 45 H 11.654932 9.149008 2.249730 10.010169 0.000000 46 H 8.508137 8.074598 4.798811 7.531750 4.298448 47 H 13.207333 11.061454 4.700637 11.199020 2.451514 48 H 10.550404 10.211786 6.348173 9.065254 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115036636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003113 -0.000002076 2 9 0.000000298 -0.000002328 -0.000000777 3 9 -0.000000189 0.000001403 -0.000000228 4 8 -0.000000219 0.000001519 0.000000613 5 7 0.000000062 -0.000000951 0.000002764 6 7 0.000000204 -0.000000194 -0.000001477 7 7 -0.000000244 0.000000249 0.000004006 8 7 -0.000000192 -0.000000980 0.000005234 9 7 -0.000000395 0.000002389 0.000000020 10 6 -0.000000072 0.000000122 0.000000082 11 6 0.000000062 -0.000000393 -0.000001728 12 6 0.000000046 -0.000001224 0.000001318 13 6 -0.000000092 0.000000381 0.000000012 14 6 -0.000000031 0.000001077 -0.000002861 15 6 0.000000113 -0.000001107 -0.000001577 16 6 0.000000163 -0.000000755 -0.000000475 17 6 -0.000000201 0.000001989 0.000000412 18 6 0.000000214 -0.000001236 -0.000001299 19 6 0.000000108 -0.000000498 -0.000000460 20 6 -0.000000269 0.000002360 0.000000244 21 6 0.000000229 -0.000002081 0.000003844 22 6 0.000000380 -0.000002796 -0.000001922 23 6 -0.000000137 0.000001086 -0.000000122 24 6 0.000000110 -0.000000445 -0.000001133 25 6 -0.000000144 0.000000228 0.000005069 26 6 0.000000162 -0.000001348 -0.000001307 27 6 -0.000000194 0.000001194 -0.000000662 28 6 0.000000058 -0.000000695 -0.000000735 29 6 -0.000000424 0.000001973 -0.000000618 30 6 -0.000000275 0.000000979 -0.000000438 31 6 0.000000315 0.000001995 -0.000000519 32 1 0.000000246 -0.000001354 -0.000002119 33 1 0.000000130 -0.000001518 0.000001439 34 1 0.000000282 -0.000002521 0.000000882 35 1 -0.000000148 0.000002081 -0.000002448 36 1 -0.000000073 0.000001579 -0.000002905 37 1 0.000000076 0.000000718 -0.000004095 38 1 -0.000000237 0.000001514 0.000001797 39 1 -0.000000393 0.000002950 0.000000652 40 1 0.000000200 -0.000001463 -0.000000824 41 1 -0.000000459 0.000003570 0.000000532 42 1 0.000000197 -0.000003035 0.000003467 43 1 0.000000500 -0.000003799 -0.000002073 44 1 -0.000000387 0.000001216 0.000006078 45 1 0.000000374 -0.000002633 -0.000001650 46 1 -0.000000197 0.000001937 -0.000000663 47 1 0.000000249 -0.000001317 -0.000001111 48 1 -0.000000351 0.000003278 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000051 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= -2.32D-11 DEPred=-1.12D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.58512854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52661 0.47339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.489881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714650 2.562761 2 9 0 -3.569178 -1.142518 1.732021 3 9 0 -7.010375 -1.112142 -1.438048 4 8 0 -0.873535 0.290068 -1.258573 5 7 0 -2.130563 2.040723 0.730555 6 7 0 1.550236 -1.017779 0.229942 7 7 0 -1.823207 2.743068 -0.382384 8 7 0 -3.484594 3.761603 0.750842 9 7 0 8.660760 0.930097 -1.670618 10 6 0 -1.561271 -0.209890 -0.138839 11 6 0 -0.886740 -1.562343 0.256227 12 6 0 -1.438035 0.801602 1.025508 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805333 -2.513830 -0.940639 15 6 0 0.478391 -1.383422 0.866273 16 6 0 -3.968977 -0.907375 0.461941 17 6 0 -3.519359 -0.242649 -1.770086 18 6 0 2.652133 -0.968637 1.055301 19 6 0 -5.304181 -1.134737 0.170906 20 6 0 -4.851013 -0.456751 -2.113544 21 6 0 -3.121987 2.659729 1.390062 22 6 0 2.404191 -1.316158 2.361077 23 6 0 -5.722438 -0.899770 -1.130618 24 6 0 3.948818 -0.565554 0.491504 25 6 0 -2.665506 3.762676 -0.326737 26 6 0 5.113888 -0.523073 1.273427 27 6 0 4.033628 -0.211649 -0.863698 28 6 0 6.325804 -0.139693 0.723532 29 6 0 5.240598 0.173362 -1.425484 30 6 0 6.396683 0.211786 -0.633155 31 6 0 7.644521 0.607671 -1.204997 32 1 0 -1.527088 -2.012020 1.021019 33 1 0 -0.380026 1.026589 1.182317 34 1 0 -1.859200 0.401373 1.947541 35 1 0 -0.152171 -2.100688 -1.710643 36 1 0 -1.796855 -2.678079 -1.370173 37 1 0 -0.403979 -3.479844 -0.623414 38 1 0 -1.072147 1.245344 -1.315319 39 1 0 -2.815605 0.095431 -2.522214 40 1 0 -5.989093 -1.482418 0.935012 41 1 0 -5.210897 -0.286362 -3.121930 42 1 0 -3.535395 2.283100 2.315329 43 1 0 3.087303 -1.361145 3.197151 44 1 0 -2.679791 4.528957 -1.089778 45 1 0 5.081120 -0.792673 2.323753 46 1 0 3.135075 -0.242910 -1.469309 47 1 0 7.219532 -0.111061 1.337589 48 1 0 5.294177 0.445102 -2.474399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611089 4.273458 6.297556 0.000000 5 N 5.076018 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336684 8.722107 3.130624 4.811791 7 N 5.930778 4.755723 6.548571 2.772507 1.351440 8 N 7.156584 5.002027 6.401231 4.786119 2.189804 9 N 9.352698 12.862545 15.805356 9.564632 11.110885 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672687 2.969939 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916140 4.081966 6.380806 2.822690 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306951 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259424 3.616214 3.612957 2.746966 3.660020 18 C 2.538004 6.260422 9.980051 4.400986 5.660025 19 C 6.536686 2.333962 2.345280 4.868687 4.524225 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959373 3.843696 6.111037 4.205484 1.342028 22 C 1.711998 6.008910 10.154261 5.140555 5.872925 23 C 7.497777 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641468 11.141177 5.200956 6.618814 25 C 7.072911 5.395928 6.623952 4.017274 2.090252 26 C 4.702433 8.717204 12.437718 6.551446 7.703884 27 C 4.977163 8.087455 11.095529 4.948524 6.753671 28 C 6.077530 9.996668 13.545174 7.479566 8.732949 29 C 6.294673 9.450583 12.318239 6.117524 7.903768 30 C 6.767082 10.331824 13.496290 7.297489 8.827154 31 C 8.191657 11.723322 14.757304 8.524143 10.067386 32 H 2.767175 2.330598 6.076448 3.305038 4.107710 33 H 3.271134 3.895881 7.443252 2.596913 2.072905 34 H 3.416384 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944285 6.934442 2.537803 5.198535 36 H 4.784366 3.888789 5.444038 3.110445 5.176051 37 H 3.821348 4.585809 7.064991 3.851771 5.940621 38 H 5.208328 4.606879 6.390255 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325148 3.851487 40 H 6.938211 2.570359 2.609892 5.841443 5.229014 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866898 3.475089 6.139298 4.881644 2.131621 43 H 2.446120 6.819321 11.113513 6.186130 6.699472 44 H 8.006077 6.396811 7.120200 4.610773 3.131544 45 H 4.433168 8.677568 12.667180 7.033014 7.910422 46 H 4.909700 7.483637 10.182666 4.049374 6.146652 47 H 6.775565 10.845078 14.532603 8.508741 9.613684 48 H 7.118542 9.938489 12.445924 6.288317 8.242845 6 7 8 9 10 6 N 0.000000 7 N 5.089109 0.000000 8 N 6.961562 2.254290 0.000000 9 N 7.613534 10.717274 12.703957 0.000000 10 C 3.235763 2.974540 4.501495 10.398839 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587874 2.428952 3.609079 10.453290 1.547258 13 C 4.676125 3.424844 4.416669 11.841370 1.535096 14 C 3.026076 5.383558 7.029979 10.099526 2.553912 15 C 1.299024 4.887168 6.495372 8.873520 2.558837 16 C 5.525190 4.317748 4.702919 12.939643 2.577686 17 C 5.504702 3.703668 4.731841 12.236851 2.548754 18 C 1.377609 5.989353 7.754178 6.865816 4.444597 19 C 6.855670 5.240295 5.255604 14.236374 3.867901 20 C 6.839786 4.733219 5.278855 13.589979 3.844840 21 C 6.058020 2.198941 1.324467 12.296036 3.606672 22 C 2.315168 6.471073 7.940674 7.774631 4.816461 23 C 7.399787 5.388333 5.502385 14.509184 4.332998 24 C 2.454815 6.710211 8.605066 5.395752 5.557420 25 C 6.398056 1.323694 1.353544 11.752184 4.127460 26 C 3.746092 7.844276 9.621093 4.833157 6.830104 27 C 2.830747 6.577577 8.655468 4.833741 5.641659 28 C 4.880646 8.714340 10.557687 3.511186 7.934391 29 C 4.216399 7.588727 9.681985 3.511445 6.933092 30 C 5.073935 8.604468 10.590386 2.591977 7.984435 31 C 6.468496 9.740353 11.731572 1.163402 9.303317 32 H 3.329301 4.966698 6.102422 10.940440 2.143388 33 H 2.968564 2.734476 4.159905 9.480737 2.160943 34 H 4.072885 3.303540 3.919839 11.137333 2.194398 35 H 2.799420 5.293260 7.178468 9.319604 2.833946 36 H 4.064479 5.510468 6.986893 11.066658 2.768328 37 H 3.257137 6.387248 7.988574 10.134777 3.502390 38 H 3.792948 1.917716 4.052219 9.744490 1.934181 39 H 5.279600 3.545943 4.959966 11.538147 2.710545 40 H 7.586469 6.078230 5.814310 15.074075 4.730549 41 H 7.581751 5.306506 5.862125 14.000319 4.714281 42 H 6.411574 3.228129 2.153178 12.902116 4.016852 43 H 3.359285 7.332853 8.684285 7.746508 5.836391 44 H 7.099371 2.103222 2.150446 11.912063 4.961052 45 H 4.111186 8.215495 9.827865 5.633540 7.108119 46 H 2.449406 5.889145 8.048926 5.652403 4.881282 47 H 5.847215 9.637192 11.398250 3.494347 8.904611 48 H 4.844644 7.766229 9.923113 3.495020 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876306 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815308 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456917 5.914941 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834984 5.829539 20 C 4.749063 4.804739 2.442773 4.687729 6.175805 21 C 4.909969 2.534014 3.634283 6.129010 5.439130 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178727 6.532364 24 C 4.942830 5.583230 7.054539 5.333738 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689089 8.337988 6.625887 4.732209 27 C 5.223852 5.876638 7.086705 5.359244 4.123780 28 C 7.366349 7.826520 9.445900 7.697993 5.979922 29 C 6.586736 7.141861 8.356899 6.633955 5.509478 30 C 7.548959 8.030059 9.459903 7.706657 6.310242 31 C 8.923371 9.354442 10.760414 9.011864 7.720624 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133522 35 H 2.167484 4.190854 3.542960 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092845 3.427755 5.608320 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943550 6.408206 5.626155 43 H 4.947982 5.465546 7.199424 5.796775 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835680 8.595080 6.947587 4.863984 46 H 4.570927 5.313046 6.256329 4.578579 3.716676 47 H 8.305854 8.711131 10.422621 8.681133 6.876338 48 H 7.049106 7.595993 8.616041 6.950663 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309088 6.827705 4.543819 4.997722 22 C 6.662664 7.301190 1.373789 8.015533 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809784 1.470284 9.276031 9.177970 25 C 4.912273 4.342229 7.250699 5.585241 5.076680 26 C 9.127137 9.158305 2.511244 10.494086 10.524980 27 C 8.141439 7.607241 2.482764 9.440189 8.975468 28 C 10.326677 10.156572 3.780619 11.685549 11.535629 29 C 9.462908 8.776598 3.762793 10.744857 10.134647 30 C 10.483256 9.991347 4.273867 11.805502 11.364381 31 C 11.829935 11.210468 5.702423 13.137655 12.573655 32 H 2.737814 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631948 5.471890 5.749149 34 H 2.893266 4.122092 4.798452 4.169408 5.116613 35 H 4.551057 3.846271 4.098305 5.569246 4.994394 36 H 3.348155 3.009696 5.347766 4.130153 3.848997 37 H 4.528223 4.636796 4.296982 5.490214 5.579936 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715127 4.803153 7.102603 4.405537 5.371456 43 H 7.581449 8.341011 2.220576 8.923364 9.593657 44 H 5.798580 4.892435 7.953258 6.368217 5.533496 45 H 9.240333 9.540979 2.745890 10.611608 10.883460 46 H 7.391806 6.661228 2.670874 8.643304 8.014884 47 H 11.250937 11.180283 4.655777 12.619526 12.558975 48 H 9.811080 8.868341 4.630101 11.037152 10.191586 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078013 8.854797 0.000000 24 C 7.823435 2.538618 9.812043 0.000000 25 C 2.090996 7.662945 5.632891 7.946847 0.000000 26 C 8.830258 3.025628 11.106183 1.403779 9.024807 27 C 8.032874 3.778118 9.783945 1.403216 7.807816 28 C 9.876324 4.409611 12.213751 2.425955 9.857748 29 C 9.167450 4.960032 11.019380 2.426837 8.751966 30 C 10.034486 5.219198 12.180153 2.803776 9.737864 31 C 11.263346 6.624127 13.451896 4.232351 10.817673 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663801 3.871283 34 H 2.646806 4.614914 5.108096 6.065316 4.137732 35 H 6.410596 4.871281 5.727697 4.901448 6.527717 36 H 6.153622 5.781509 4.316245 6.398544 6.582297 37 H 7.009708 4.634063 5.932963 5.355648 7.593195 38 H 3.677148 5.671165 5.124533 5.635073 3.138957 39 H 4.687793 7.285972 3.372928 7.434838 4.276837 40 H 5.058137 8.515194 2.162733 9.989966 6.336344 41 H 5.779366 9.439990 2.145523 9.850646 5.539569 42 H 1.081145 6.945174 5.175748 8.213076 3.150613 43 H 7.615003 1.080595 9.826189 2.948846 8.471490 44 H 3.136743 8.480604 6.223379 8.508405 1.081491 45 H 8.948844 2.727888 11.342884 2.165832 9.369446 46 H 7.466736 4.044492 8.888291 2.147339 7.141214 47 H 10.706401 5.068263 13.198814 3.408811 10.746618 48 H 9.522103 5.902193 11.179456 3.409985 8.886805 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141259 8.078491 7.520828 8.394508 33 H 5.709014 5.019936 6.821939 6.254602 7.062835 34 H 7.066327 6.557765 8.293686 7.863613 8.651910 35 H 6.254991 4.669764 7.192695 5.859571 7.028229 36 H 7.706558 6.350931 8.763823 7.593387 8.719437 37 H 6.541204 5.516447 7.632879 6.771298 7.738038 38 H 6.935123 5.328764 7.797751 6.404064 7.570800 39 H 8.812848 7.053862 9.703376 8.130885 9.404697 40 H 11.149487 10.261830 12.389686 11.593943 12.599085 41 H 11.223919 9.516640 12.161601 10.598255 11.881837 42 H 9.152610 8.580215 10.278472 9.770503 10.565514 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583797 8.221584 10.304616 9.045245 10.061255 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382608 3.251910 0.000000 34 H 10.015077 2.606379 1.778881 0.000000 35 H 8.269177 3.059450 4.266263 4.749375 0.000000 36 H 9.998151 2.496839 4.716691 4.527045 1.776031 37 H 9.045682 2.473871 4.854809 4.877635 1.774132 38 H 8.740658 4.034336 2.600975 3.460924 3.492645 39 H 10.555173 4.319274 4.530193 4.581159 3.546191 40 H 13.957921 4.494147 6.149627 4.650796 6.438277 41 H 13.028265 5.806235 6.602098 6.116076 5.556457 42 H 11.840198 4.914935 3.580348 2.546722 6.846331 43 H 6.635011 5.143131 4.667248 5.397767 5.926850 44 H 11.044508 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844877 5.868280 7.052327 6.736066 46 H 4.596570 5.573801 4.582433 6.085454 3.783592 47 H 2.676179 8.956407 7.685807 9.113616 8.221456 48 H 2.676178 8.048916 6.775417 8.409891 6.060287 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171342 4.712109 2.412165 0.000000 40 H 4.931363 6.132854 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300573 42 H 6.420182 7.187036 4.508452 5.357781 4.701599 43 H 6.815406 5.592374 6.667623 8.347279 9.354836 44 H 7.266330 8.338927 3.662990 4.661166 7.154571 45 H 8.031587 6.781813 7.433643 9.307545 11.178281 46 H 5.501256 4.870131 4.465348 6.052576 9.516701 47 H 9.757909 8.562251 8.810771 10.753822 13.285724 48 H 7.826641 7.162424 6.520271 8.117457 11.943685 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485517 7.610405 0.000000 44 H 5.807188 4.167815 9.291417 0.000000 45 H 11.654931 9.149032 2.249730 10.010178 0.000000 46 H 8.508131 8.074614 4.798810 7.531761 4.298448 47 H 13.207331 11.061484 4.700637 11.199038 2.451514 48 H 10.550398 10.211811 6.348173 9.065274 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623008 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3111767608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3148 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2424 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000345 -0.000003167 -0.000002137 2 9 0.000000318 -0.000002318 -0.000000744 3 9 -0.000000128 0.000001421 -0.000000196 4 8 -0.000000189 0.000001438 0.000000586 5 7 -0.000000040 -0.000001068 0.000003092 6 7 -0.000000020 -0.000000267 -0.000001230 7 7 -0.000000112 0.000000484 0.000003489 8 7 0.000000077 -0.000001273 0.000005275 9 7 -0.000000253 0.000002460 -0.000000043 10 6 0.000000069 0.000000002 0.000000080 11 6 0.000000153 -0.000000357 -0.000001613 12 6 0.000000183 -0.000001494 0.000001312 13 6 0.000000017 0.000000469 -0.000000012 14 6 -0.000000007 0.000001106 -0.000002849 15 6 0.000000283 -0.000001043 -0.000001727 16 6 0.000000044 -0.000000817 -0.000000301 17 6 -0.000000321 0.000001987 0.000000239 18 6 0.000000193 -0.000001152 -0.000001685 19 6 0.000000037 -0.000000476 -0.000000535 20 6 -0.000000330 0.000002326 0.000000310 21 6 -0.000000114 -0.000001678 0.000003892 22 6 0.000000443 -0.000002827 -0.000001812 23 6 -0.000000102 0.000001115 -0.000000183 24 6 0.000000109 -0.000000434 -0.000001207 25 6 -0.000000317 0.000000280 0.000005214 26 6 0.000000180 -0.000001356 -0.000001305 27 6 -0.000000051 0.000001240 -0.000000743 28 6 0.000000152 -0.000000578 -0.000001106 29 6 -0.000000147 0.000001964 -0.000000350 30 6 -0.000000071 0.000001090 -0.000000660 31 6 -0.000000452 0.000001730 -0.000000148 32 1 0.000000236 -0.000001348 -0.000002139 33 1 0.000000131 -0.000001474 0.000001430 34 1 0.000000246 -0.000002503 0.000000900 35 1 -0.000000165 0.000002065 -0.000002439 36 1 -0.000000088 0.000001571 -0.000002918 37 1 0.000000063 0.000000733 -0.000004109 38 1 -0.000000277 0.000001574 0.000001820 39 1 -0.000000363 0.000002942 0.000000648 40 1 0.000000214 -0.000001452 -0.000000815 41 1 -0.000000438 0.000003567 0.000000549 42 1 0.000000272 -0.000003034 0.000003411 43 1 0.000000588 -0.000003815 -0.000001945 44 1 -0.000000363 0.000001154 0.000006092 45 1 0.000000391 -0.000002646 -0.000001580 46 1 -0.000000196 0.000001927 -0.000000634 47 1 0.000000198 -0.000001329 -0.000001079 48 1 -0.000000396 0.000003262 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000040 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 3.05D-11 DEPred=-4.49D-12 R=-6.79D+00 Trust test=-6.79D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.45081190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 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0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.081013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714689 2.562754 2 9 0 -3.569172 -1.142495 1.732033 3 9 0 -7.010387 -1.112123 -1.438016 4 8 0 -0.873535 0.290042 -1.258591 5 7 0 -2.130538 2.040722 0.730532 6 7 0 1.550231 -1.017788 0.229943 7 7 0 -1.823189 2.743054 -0.382417 8 7 0 -3.484554 3.761614 0.750819 9 7 0 8.660739 0.930165 -1.670593 10 6 0 -1.561268 -0.209903 -0.138848 11 6 0 -0.886745 -1.562357 0.256225 12 6 0 -1.438017 0.801598 1.025490 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805342 -2.513850 -0.940637 15 6 0 0.478387 -1.383441 0.866271 16 6 0 -3.968976 -0.907361 0.461953 17 6 0 -3.519366 -0.242663 -1.770084 18 6 0 2.652128 -0.968654 1.055301 19 6 0 -5.304184 -1.134716 0.170928 20 6 0 -4.851023 -0.456758 -2.113532 21 6 0 -3.121949 2.659743 1.390045 22 6 0 2.404188 -1.316193 2.361073 23 6 0 -5.722447 -0.899758 -1.130597 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665479 3.762669 -0.326769 26 6 0 5.113885 -0.523102 1.273426 27 6 0 4.033612 -0.211608 -0.863682 28 6 0 6.325798 -0.139705 0.723536 29 6 0 5.240579 0.173421 -1.425463 30 6 0 6.396669 0.211819 -0.633140 31 6 0 7.644503 0.607723 -1.204975 32 1 0 -1.527096 -2.012027 1.021018 33 1 0 -0.380006 1.026579 1.182289 34 1 0 -1.859178 0.401379 1.947529 35 1 0 -0.152177 -2.100716 -1.710642 36 1 0 -1.796866 -2.678094 -1.370172 37 1 0 -0.403996 -3.479865 -0.623407 38 1 0 -1.072144 1.245319 -1.315344 39 1 0 -2.815613 0.095403 -2.522220 40 1 0 -5.989095 -1.482382 0.935042 41 1 0 -5.210911 -0.286377 -3.121918 42 1 0 -3.535350 2.283126 2.315321 43 1 0 3.087301 -1.361186 3.197146 44 1 0 -2.679766 4.528943 -1.089818 45 1 0 5.081124 -0.792738 2.323744 46 1 0 3.135056 -0.242849 -1.469289 47 1 0 7.219530 -0.111094 1.337589 48 1 0 5.294152 0.445195 -2.474370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611104 4.273458 6.297555 0.000000 5 N 5.076036 3.633943 6.201286 2.932839 0.000000 6 N 2.562360 5.336676 8.722108 3.130622 4.811770 7 N 5.930801 4.755717 6.548564 2.772506 1.351440 8 N 7.156601 5.002022 6.401235 4.786121 2.189804 9 N 9.352697 12.862523 15.805354 9.564617 11.110824 10 C 3.861582 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081977 6.380815 2.822686 5.029222 15 C 1.749959 4.146122 7.839967 3.023784 4.306948 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260412 9.980050 4.400990 5.660010 19 C 6.536681 2.333962 2.345280 4.868686 4.524222 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843693 6.111043 4.205487 1.342028 22 C 1.711999 6.008901 10.154258 5.140567 5.872928 23 C 7.497773 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641454 11.141176 5.200954 6.618784 25 C 7.072933 5.395921 6.623948 4.017275 2.090252 26 C 4.702433 8.717193 12.437718 6.551451 7.703869 27 C 4.977163 8.087436 11.095526 4.948505 6.753611 28 C 6.077531 9.996653 13.545174 7.479566 8.732922 29 C 6.294672 9.450563 12.318237 6.117503 7.903702 30 C 6.767082 10.331805 13.496288 7.297478 8.827104 31 C 8.191656 11.723301 14.757302 8.524129 10.067329 32 H 2.767172 2.330601 6.076443 3.305038 4.107712 33 H 3.271159 3.895880 7.443252 2.596912 2.072905 34 H 3.416395 2.313885 6.347248 3.356052 2.059650 35 H 4.384919 4.944295 6.934456 2.537800 5.198534 36 H 4.784359 3.888805 5.444049 3.110437 5.176052 37 H 3.821332 4.585819 7.064998 3.851769 5.940621 38 H 5.208347 4.606877 6.390251 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851492 40 H 6.938205 2.570359 2.609891 5.841443 5.229010 41 H 8.360958 5.195103 2.599133 4.755742 5.453940 42 H 5.866908 3.475090 6.139311 4.881648 2.131622 43 H 2.446120 6.819312 11.113508 6.186143 6.699478 44 H 8.006100 6.396803 7.120192 4.610774 3.131544 45 H 4.433169 8.677561 12.667181 7.033029 7.910429 46 H 4.909699 7.483615 10.182663 4.049342 6.146576 47 H 6.775566 10.845066 14.532604 8.508746 9.613667 48 H 7.118542 9.938465 12.445920 6.288287 8.242762 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961541 2.254289 0.000000 9 N 7.613533 10.717216 12.703876 0.000000 10 C 3.235755 2.974539 4.501497 10.398819 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587852 2.428953 3.609079 10.453242 1.547258 13 C 4.676122 3.424840 4.416673 11.841357 1.535096 14 C 3.026085 5.383555 7.029982 10.099543 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525185 4.317742 4.702918 12.939628 2.577687 17 C 5.504702 3.703666 4.731850 12.236845 2.548755 18 C 1.377609 5.989346 7.754161 6.865815 4.444593 19 C 6.855667 5.240288 5.255604 14.236362 3.867901 20 C 6.839787 4.733216 5.278863 13.589977 3.844841 21 C 6.057998 2.198941 1.324467 12.295962 3.606675 22 C 2.315168 6.471085 7.940675 7.774630 4.816465 23 C 7.399787 5.388327 5.502389 14.509178 4.332998 24 C 2.454814 6.710189 8.605031 5.395752 5.557410 25 C 6.398040 1.323694 1.353544 11.752113 4.127460 26 C 3.746092 7.844271 9.621074 4.833156 6.830102 27 C 2.830747 6.577520 8.655399 4.833741 5.641638 28 C 4.880646 8.714323 10.557653 3.511186 7.934384 29 C 4.216399 7.588662 9.681905 3.511445 6.933069 30 C 5.073934 8.604422 10.590324 2.591977 7.984419 31 C 6.468495 9.740300 11.731499 1.163402 9.303299 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968537 2.734478 4.159905 9.480680 2.160942 34 H 4.072862 3.303541 3.919839 11.137283 2.194398 35 H 2.799428 5.293257 7.178471 9.319621 2.833946 36 H 4.064485 5.510462 6.986897 11.066674 2.768326 37 H 3.257151 6.387246 7.988576 10.134811 3.502389 38 H 3.792943 1.917716 4.052221 9.744461 1.934181 39 H 5.279601 3.545944 4.959976 11.538143 2.710545 40 H 7.586465 6.078222 5.814306 15.074062 4.730549 41 H 7.581753 5.306503 5.862135 14.000322 4.714281 42 H 6.411549 3.228129 2.153177 12.902038 4.016857 43 H 3.359286 7.332869 8.684289 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911992 4.961052 45 H 4.111186 8.215514 9.827871 5.633539 7.108124 46 H 2.449406 5.889066 8.048841 5.652403 4.881252 47 H 5.847215 9.637185 11.398227 3.494347 8.904608 48 H 4.844644 7.766142 9.923011 3.495020 7.271905 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804740 2.442773 4.687733 6.175806 21 C 4.909970 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798010 5.178735 6.532363 24 C 4.942830 5.583203 7.054534 5.333747 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689075 8.337986 6.625889 4.732209 27 C 5.223852 5.876588 7.086692 5.359265 4.123780 28 C 7.366349 7.826496 9.445895 7.698000 5.979922 29 C 6.586737 7.141808 8.356884 6.633977 5.509477 30 C 7.548959 8.030018 9.459892 7.706672 6.310242 31 C 8.923371 9.354396 10.760402 9.011880 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828877 4.236819 3.133514 35 H 2.167484 4.190851 3.542968 1.090969 2.748195 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943559 6.408212 5.626148 43 H 4.947982 5.465549 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036969 7.289490 6.982585 45 H 6.362579 6.835683 8.595084 6.947582 4.863985 46 H 4.570927 5.312983 6.256311 4.578609 3.716676 47 H 8.305853 8.711115 10.422619 8.681136 6.876337 48 H 7.049106 7.595929 8.616022 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309097 6.827685 4.543821 4.997732 22 C 6.662659 7.301193 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809784 1.470284 9.276024 9.177971 25 C 4.912268 4.342231 7.250689 5.585235 5.076681 26 C 9.127131 9.158309 2.511244 10.494082 10.524984 27 C 8.141425 7.607234 2.482764 9.440180 8.975465 28 C 10.326669 10.156574 3.780619 11.685543 11.535632 29 C 9.462893 8.776590 3.762792 10.744847 10.134644 30 C 10.483244 9.991343 4.273867 11.805492 11.364380 31 C 11.829921 11.210463 5.702423 13.137645 12.573654 32 H 2.737813 3.858761 4.307634 3.969726 4.826257 33 H 4.140014 4.492557 3.631930 5.471890 5.749150 34 H 2.893266 4.122094 4.798431 4.169408 5.116615 35 H 4.551068 3.846278 4.098308 5.569259 4.994404 36 H 3.348169 3.009694 5.347770 4.130168 3.849000 37 H 4.528230 4.636795 4.296991 5.490222 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715133 4.803166 7.102577 4.405546 5.371470 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798574 4.892435 7.953251 6.368208 5.533494 45 H 9.240331 9.540987 2.745891 10.611607 10.883466 46 H 7.391789 6.661217 2.670874 8.643293 8.014878 47 H 11.250931 11.180287 4.655777 12.619521 12.558979 48 H 9.811062 8.868329 4.630101 11.037139 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078019 8.854794 0.000000 24 C 7.823399 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632888 7.946821 0.000000 26 C 8.830236 3.025628 11.106182 1.403779 9.024798 27 C 8.032808 3.778118 9.783940 1.403216 7.807752 28 C 9.876288 4.409611 12.213750 2.425954 9.857725 29 C 9.167375 4.960032 11.019374 2.426836 8.751891 30 C 10.034426 5.219198 12.180149 2.803776 9.737810 31 C 11.263277 6.624126 13.451891 4.232350 10.817609 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824898 6.132038 4.663767 3.871284 34 H 2.646806 4.614907 5.108098 6.065286 4.137732 35 H 6.410599 4.871278 5.727710 4.901457 6.527717 36 H 6.153629 5.781507 4.316255 6.398552 6.582295 37 H 7.009711 4.634059 5.932968 5.355666 7.593195 38 H 3.677150 5.671179 5.124530 5.635066 3.138958 39 H 4.687803 7.285978 3.372928 7.434841 4.276843 40 H 5.058137 8.515186 2.162733 9.989958 6.336336 41 H 5.779377 9.439993 2.145523 9.850650 5.539572 42 H 1.081145 6.945164 5.175760 8.213035 3.150613 43 H 7.615003 1.080595 9.826186 2.948847 8.471503 44 H 3.136743 8.480616 6.223373 8.508381 1.081491 45 H 8.948845 2.727890 11.342886 2.165832 9.369462 46 H 7.466656 4.044491 8.888284 2.147339 7.141130 47 H 10.706375 5.068263 13.198814 3.408811 10.746606 48 H 9.522010 5.902193 11.179448 3.409985 8.886706 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708998 5.019873 6.821911 6.254536 7.062785 34 H 7.066307 6.557716 8.293658 7.863561 8.651867 35 H 6.254993 4.669786 7.192701 5.859594 7.028244 36 H 7.706560 6.350949 8.763829 7.593407 8.719451 37 H 6.541211 5.516485 7.632893 6.771338 7.738066 38 H 6.935128 5.328732 7.797748 6.404027 7.570779 39 H 8.812855 7.053857 9.703381 8.130879 9.404697 40 H 11.149480 10.261820 12.389677 11.593932 12.599074 41 H 11.223926 9.516640 12.161607 10.598256 11.881841 42 H 9.152581 8.580149 10.278430 9.770428 10.565450 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583793 8.221522 10.304597 9.045171 10.061203 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382554 3.251915 0.000000 34 H 10.015029 2.606383 1.778881 0.000000 35 H 8.269193 3.059450 4.266255 4.749373 0.000000 36 H 9.998166 2.496839 4.716688 4.527049 1.776031 37 H 9.045714 2.473871 4.854807 4.877635 1.774132 38 H 8.740632 4.034336 2.600976 3.460924 3.492642 39 H 10.555171 4.319268 4.530194 4.581162 3.546194 40 H 13.957909 4.494146 6.149626 4.650796 6.438291 41 H 13.028268 5.806228 6.602099 6.116078 5.556467 42 H 11.840126 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667256 5.397762 5.926846 44 H 11.044445 6.969115 4.766333 5.189954 7.122255 45 H 4.580836 6.844876 5.868285 7.052322 6.736060 46 H 4.596569 5.573803 4.582354 6.085396 3.783625 47 H 2.676179 8.956407 7.685789 9.113594 8.221458 48 H 2.676178 8.048919 6.775339 8.409829 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931381 6.132865 6.056484 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300573 42 H 6.420194 7.187042 4.508454 5.357794 4.701605 43 H 6.815403 5.592369 6.667640 8.347287 9.354826 44 H 7.266326 8.338925 3.662991 4.661170 7.154561 45 H 8.031582 6.781806 7.433663 9.307557 11.178276 46 H 5.501281 4.870182 4.465296 6.052565 9.516689 47 H 9.757912 8.562259 8.810775 10.753830 13.285716 48 H 7.826667 7.162475 6.520219 8.117446 11.943672 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807188 4.167815 9.291434 0.000000 45 H 11.654940 9.149024 2.249732 10.010200 0.000000 46 H 8.508128 8.074536 4.798810 7.531677 4.298448 47 H 13.207339 11.061450 4.700638 11.199031 2.451514 48 H 10.550396 10.211720 6.348173 9.065172 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119614591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2418 768. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003126 -0.000002044 2 9 0.000000309 -0.000002331 -0.000000774 3 9 -0.000000203 0.000001406 -0.000000233 4 8 -0.000000222 0.000001548 0.000000645 5 7 -0.000000073 -0.000000942 0.000002892 6 7 0.000000152 -0.000000194 -0.000001549 7 7 -0.000000204 0.000000234 0.000004000 8 7 -0.000000251 -0.000001014 0.000005402 9 7 -0.000000232 0.000002438 -0.000000049 10 6 -0.000000133 0.000000168 0.000000069 11 6 0.000000077 -0.000000434 -0.000001742 12 6 0.000000069 -0.000001250 0.000001327 13 6 -0.000000140 0.000000341 0.000000088 14 6 -0.000000046 0.000001102 -0.000002850 15 6 0.000000050 -0.000001072 -0.000001610 16 6 0.000000219 -0.000000713 -0.000000634 17 6 -0.000000166 0.000001980 0.000000470 18 6 0.000000257 -0.000001259 -0.000001220 19 6 0.000000122 -0.000000498 -0.000000439 20 6 -0.000000207 0.000002382 0.000000216 21 6 0.000000297 -0.000002084 0.000003765 22 6 0.000000345 -0.000002787 -0.000001877 23 6 -0.000000198 0.000001050 -0.000000058 24 6 0.000000080 -0.000000441 -0.000001165 25 6 -0.000000095 0.000000219 0.000004950 26 6 0.000000258 -0.000001341 -0.000001240 27 6 -0.000000150 0.000001209 -0.000000724 28 6 0.000000140 -0.000000584 -0.000001063 29 6 -0.000000129 0.000001996 -0.000000481 30 6 -0.000000033 0.000001050 -0.000000551 31 6 -0.000000353 0.000001788 -0.000000216 32 1 0.000000248 -0.000001348 -0.000002130 33 1 0.000000122 -0.000001517 0.000001438 34 1 0.000000302 -0.000002498 0.000000853 35 1 -0.000000150 0.000002071 -0.000002450 36 1 -0.000000062 0.000001580 -0.000002903 37 1 0.000000081 0.000000707 -0.000004097 38 1 -0.000000217 0.000001500 0.000001782 39 1 -0.000000411 0.000002948 0.000000656 40 1 0.000000197 -0.000001462 -0.000000830 41 1 -0.000000472 0.000003571 0.000000518 42 1 0.000000223 -0.000003031 0.000003415 43 1 0.000000483 -0.000003804 -0.000002094 44 1 -0.000000391 0.000001244 0.000006061 45 1 0.000000347 -0.000002630 -0.000001634 46 1 -0.000000239 0.000001914 -0.000000674 47 1 0.000000167 -0.000001325 -0.000001107 48 1 -0.000000394 0.000003240 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.86D-11 DEPred=-4.08D-12 R= 7.02D+00 Trust test= 7.02D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.37148370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10990 0.89010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 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A36 1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 0.00000 -0.00000 2.12924 A63 2.12547 0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 -0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 0.00000 -0.00000 -0.98137 D11 1.10575 -0.00000 -0.00000 0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00001 0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00001 0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00001 0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 0.00000 0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00001 0.00000 -0.00000 -0.92412 D31 1.24692 -0.00000 -0.00001 0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00001 0.00000 -0.00000 -2.98850 D33 -2.99423 -0.00000 -0.00001 0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00001 0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00001 0.00000 -0.00000 1.22457 D36 1.17209 -0.00000 -0.00001 0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00001 0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00001 0.00000 -0.00000 -0.89230 D39 1.15756 0.00000 -0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 -0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 -0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.244574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714677 2.562753 2 9 0 -3.569173 -1.142506 1.732027 3 9 0 -7.010383 -1.112127 -1.438027 4 8 0 -0.873536 0.290054 -1.258584 5 7 0 -2.130548 2.040721 0.730544 6 7 0 1.550233 -1.017785 0.229940 7 7 0 -1.823198 2.743060 -0.382401 8 7 0 -3.484569 3.761608 0.750836 9 7 0 8.660750 0.930137 -1.670600 10 6 0 -1.561270 -0.209898 -0.138846 11 6 0 -0.886743 -1.562352 0.256222 12 6 0 -1.438023 0.801598 1.025498 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805339 -2.513841 -0.940643 15 6 0 0.478388 -1.383435 0.866268 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519364 -0.242655 -1.770085 18 6 0 2.652129 -0.968648 1.055299 19 6 0 -5.304183 -1.134723 0.170920 20 6 0 -4.851021 -0.456751 -2.113535 21 6 0 -3.121962 2.659735 1.390058 22 6 0 2.404189 -1.316181 2.361072 23 6 0 -5.722445 -0.899760 -1.130604 24 6 0 3.948813 -0.565556 0.491506 25 6 0 -2.665492 3.762672 -0.326750 26 6 0 5.113882 -0.523072 1.273431 27 6 0 4.033624 -0.211643 -0.863694 28 6 0 6.325796 -0.139683 0.723540 29 6 0 5.240592 0.173378 -1.425476 30 6 0 6.396676 0.211805 -0.633145 31 6 0 7.644512 0.607701 -1.204982 32 1 0 -1.527093 -2.012027 1.021013 33 1 0 -0.380012 1.026581 1.182299 34 1 0 -1.859184 0.401374 1.947534 35 1 0 -0.152175 -2.100702 -1.710647 36 1 0 -1.796862 -2.678085 -1.370178 37 1 0 -0.403990 -3.479856 -0.623417 38 1 0 -1.072146 1.245330 -1.315334 39 1 0 -2.815612 0.095417 -2.522218 40 1 0 -5.989094 -1.482396 0.935031 41 1 0 -5.210908 -0.286366 -3.121922 42 1 0 -3.535364 2.283112 2.315330 43 1 0 3.087301 -1.361174 3.197145 44 1 0 -2.679779 4.528949 -1.089794 45 1 0 5.081114 -0.792678 2.323756 46 1 0 3.135072 -0.242906 -1.469307 47 1 0 7.219523 -0.111048 1.337599 48 1 0 5.294171 0.445125 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076027 3.633943 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130624 4.811778 7 N 5.930791 4.755718 6.548565 2.772507 1.351440 8 N 7.156592 5.002023 6.401233 4.786121 2.189804 9 N 9.352697 12.862532 15.805358 9.564626 11.110850 10 C 3.861578 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672696 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980051 4.400989 5.660015 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843693 6.111041 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140562 5.872925 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641458 11.141177 5.200955 6.618795 25 C 7.072923 5.395922 6.623948 4.017275 2.090252 26 C 4.702433 8.717193 12.437717 6.551446 7.703864 27 C 4.977163 8.087446 11.095532 4.948520 6.753647 28 C 6.077530 9.996655 13.545173 7.479564 8.732924 29 C 6.294673 9.450574 12.318242 6.117518 7.903739 30 C 6.767082 10.331812 13.496291 7.297484 8.827124 31 C 8.191656 11.723309 14.757306 8.524137 10.067353 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347248 3.356052 2.059650 35 H 4.384923 4.944292 6.934452 2.537801 5.198534 36 H 4.784362 3.888801 5.444046 3.110440 5.176052 37 H 3.821339 4.585816 7.064996 3.851770 5.940621 38 H 5.208339 4.606877 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453939 42 H 5.866901 3.475089 6.139307 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186138 6.699474 44 H 8.006090 6.396804 7.120192 4.610774 3.131544 45 H 4.433168 8.677556 12.667176 7.033017 7.910406 46 H 4.909700 7.483630 10.182671 4.049369 6.146629 47 H 6.775565 10.845065 14.532601 8.508740 9.613659 48 H 7.118542 9.938480 12.445929 6.288310 8.242813 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613534 10.717243 12.703911 0.000000 10 C 3.235759 2.974539 4.501497 10.398828 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587860 2.428952 3.609079 10.453261 1.547258 13 C 4.676123 3.424841 4.416672 11.841364 1.535096 14 C 3.026081 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525187 4.317743 4.702917 12.939635 2.577686 17 C 5.504702 3.703666 4.731847 12.236851 2.548755 18 C 1.377609 5.989349 7.754166 6.865816 4.444594 19 C 6.855668 5.240288 5.255603 14.236369 3.867901 20 C 6.839787 4.733216 5.278861 13.589981 3.844841 21 C 6.058006 2.198941 1.324467 12.295993 3.606674 22 C 2.315168 6.471080 7.940672 7.774630 4.816463 23 C 7.399787 5.388327 5.502387 14.509183 4.332998 24 C 2.454815 6.710199 8.605044 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752146 4.127460 26 C 3.746092 7.844263 9.621068 4.833156 6.830099 27 C 2.830747 6.577558 8.655441 4.833741 5.641652 28 C 4.880646 8.714322 10.557655 3.511186 7.934384 29 C 4.216399 7.588702 9.681951 3.511445 6.933083 30 C 5.073935 8.604443 10.590350 2.591977 7.984426 31 C 6.468496 9.740324 11.731530 1.163402 9.303307 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968547 2.734478 4.159905 9.480702 2.160943 34 H 4.072870 3.303541 3.919839 11.137302 2.194398 35 H 2.799425 5.293258 7.178470 9.319615 2.833946 36 H 4.064483 5.510464 6.986896 11.066669 2.768327 37 H 3.257146 6.387246 7.988576 10.134797 3.502389 38 H 3.792946 1.917716 4.052221 9.744477 1.934181 39 H 5.279602 3.545943 4.959974 11.538149 2.710545 40 H 7.586466 6.078223 5.814306 15.074068 4.730549 41 H 7.581753 5.306503 5.862132 14.000325 4.714281 42 H 6.411558 3.228129 2.153177 12.902069 4.016855 43 H 3.359286 7.332863 8.684285 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912027 4.961052 45 H 4.111187 8.215488 9.827844 5.633539 7.108115 46 H 2.449407 5.889125 8.048901 5.652403 4.881274 47 H 5.847215 9.637174 11.398217 3.494347 8.904604 48 H 4.844644 7.766200 9.923075 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798010 5.178733 6.532363 24 C 4.942830 5.583213 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689071 8.337984 6.625893 4.732209 27 C 5.223852 5.876616 7.086702 5.359253 4.123780 28 C 7.366349 7.826498 9.445895 7.698001 5.979922 29 C 6.586737 7.141837 8.356895 6.633965 5.509478 30 C 7.548960 8.030034 9.459898 7.706667 6.310242 31 C 8.923371 9.354414 10.760408 9.011874 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626149 43 H 4.947982 5.465546 7.199423 5.796773 3.498558 44 H 6.490816 4.462014 5.036969 7.289490 6.982585 45 H 6.362579 6.835666 8.595076 6.947592 4.863985 46 H 4.570928 5.313025 6.256327 4.578588 3.716677 47 H 8.305854 8.711110 10.422616 8.681141 6.876337 48 H 7.049106 7.595967 8.616037 6.950675 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309095 6.827691 4.543820 4.997729 22 C 6.662660 7.301191 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809785 1.470284 9.276027 9.177971 25 C 4.912268 4.342230 7.250693 5.585235 5.076679 26 C 9.127130 9.158306 2.511244 10.494081 10.524981 27 C 8.141435 7.607242 2.482764 9.440188 8.975471 28 C 10.326670 10.156572 3.780619 11.685543 11.535630 29 C 9.462903 8.776599 3.762793 10.744855 10.134651 30 C 10.483249 9.991347 4.273867 11.805497 11.364383 31 C 11.829928 11.210468 5.702423 13.137650 12.573657 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122094 4.798437 4.169408 5.116615 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803163 7.102584 4.405543 5.371467 43 H 7.581444 8.341012 2.220576 8.923358 9.593657 44 H 5.798574 4.892434 7.953254 6.368209 5.533493 45 H 9.240325 9.540979 2.745890 10.611602 10.883460 46 H 7.391803 6.661231 2.670874 8.643304 8.014888 47 H 11.250929 11.180283 4.655777 12.619519 12.558975 48 H 9.811076 8.868342 4.630101 11.037151 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823412 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632887 7.946832 0.000000 26 C 8.830232 3.025628 11.106181 1.403779 9.024790 27 C 8.032846 3.778118 9.783947 1.403216 7.807793 28 C 9.876291 4.409610 12.213750 2.425955 9.857725 29 C 9.167416 4.960032 11.019381 2.426836 8.751937 30 C 10.034450 5.219198 12.180153 2.803776 9.737834 31 C 11.263305 6.624126 13.451896 4.232350 10.817639 32 H 4.950268 4.211286 4.844334 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663779 3.871284 34 H 2.646806 4.614906 5.108097 6.065295 4.137732 35 H 6.410598 4.871280 5.727706 4.901454 6.527717 36 H 6.153626 5.781508 4.316253 6.398549 6.582296 37 H 7.009710 4.634062 5.932967 5.355660 7.593195 38 H 3.677150 5.671174 5.124530 5.635070 3.138958 39 H 4.687801 7.285976 3.372928 7.434841 4.276841 40 H 5.058136 8.515187 2.162733 9.989961 6.336337 41 H 5.779374 9.439991 2.145523 9.850650 5.539570 42 H 1.081145 6.945163 5.175757 8.213048 3.150613 43 H 7.615000 1.080595 9.826186 2.948847 8.471497 44 H 3.136743 8.480611 6.223373 8.508392 1.081491 45 H 8.948821 2.727888 11.342881 2.165832 9.369434 46 H 7.466710 4.044492 8.888294 2.147339 7.141192 47 H 10.706368 5.068263 13.198811 3.408811 10.746594 48 H 9.522066 5.902193 11.179459 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708993 5.019907 6.821913 6.254570 7.062804 34 H 7.066305 6.557742 8.293661 7.863587 8.651882 35 H 6.254997 4.669773 7.192703 5.859582 7.028239 36 H 7.706564 6.350939 8.763830 7.593396 8.719446 37 H 6.541216 5.516463 7.632894 6.771316 7.738056 38 H 6.935121 5.328756 7.797745 6.404052 7.570790 39 H 8.812851 7.053865 9.703379 8.130888 9.404700 40 H 11.149479 10.261827 12.389678 11.593940 12.599079 41 H 11.223922 9.516645 12.161605 10.598262 11.881843 42 H 9.152578 8.580185 10.278435 9.770467 10.565474 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583784 8.221564 10.304596 9.045218 10.061228 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382575 3.251914 0.000000 34 H 10.015047 2.606382 1.778881 0.000000 35 H 8.269188 3.059450 4.266257 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740645 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319269 4.530194 4.581161 3.546193 40 H 13.957914 4.494147 6.149626 4.650796 6.438287 41 H 13.028271 5.806230 6.602098 6.116078 5.556464 42 H 11.840153 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667252 5.397761 5.926848 44 H 11.044475 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868264 7.052307 6.736070 46 H 4.596569 5.573802 4.582404 6.085433 3.783602 47 H 2.676179 8.956408 7.685783 9.113590 8.221463 48 H 2.676178 8.048918 6.775384 8.409864 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508454 5.357791 4.701602 43 H 6.815405 5.592372 6.667634 8.347284 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154562 45 H 8.031591 6.781822 7.433644 9.307548 11.178272 46 H 5.501263 4.870147 4.465338 6.052580 9.516700 47 H 9.757916 8.562266 8.810766 10.753824 13.285715 48 H 7.826651 7.162444 6.520256 8.117460 11.943683 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807187 4.167815 9.291427 0.000000 45 H 11.654933 9.149003 2.249730 10.010170 0.000000 46 H 8.508138 8.074587 4.798811 7.531741 4.298448 47 H 13.207334 11.061445 4.700637 11.199018 2.451514 48 H 10.550406 10.211773 6.348173 9.065242 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116543963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000433 -0.000003156 -0.000002073 2 9 0.000000310 -0.000002324 -0.000000774 3 9 -0.000000139 0.000001418 -0.000000205 4 8 -0.000000211 0.000001489 0.000000625 5 7 0.000000059 -0.000001102 0.000002896 6 7 0.000000023 -0.000000255 -0.000001322 7 7 -0.000000206 0.000000396 0.000003753 8 7 -0.000000077 -0.000001090 0.000005225 9 7 -0.000000251 0.000002453 -0.000000042 10 6 0.000000017 0.000000121 0.000000053 11 6 0.000000170 -0.000000430 -0.000001626 12 6 0.000000129 -0.000001362 0.000001321 13 6 -0.000000036 0.000000409 0.000000051 14 6 -0.000000026 0.000001102 -0.000002849 15 6 0.000000224 -0.000001014 -0.000001743 16 6 0.000000119 -0.000000785 -0.000000391 17 6 -0.000000313 0.000001987 0.000000272 18 6 0.000000194 -0.000001181 -0.000001545 19 6 0.000000060 -0.000000484 -0.000000504 20 6 -0.000000259 0.000002349 0.000000292 21 6 0.000000047 -0.000001786 0.000003839 22 6 0.000000431 -0.000002811 -0.000001827 23 6 -0.000000159 0.000001090 -0.000000161 24 6 0.000000077 -0.000000443 -0.000001178 25 6 -0.000000216 0.000000201 0.000005184 26 6 0.000000233 -0.000001357 -0.000001250 27 6 -0.000000127 0.000001221 -0.000000721 28 6 0.000000149 -0.000000598 -0.000001058 29 6 -0.000000167 0.000001995 -0.000000426 30 6 -0.000000066 0.000001068 -0.000000603 31 6 -0.000000335 0.000001773 -0.000000210 32 1 0.000000228 -0.000001343 -0.000002138 33 1 0.000000121 -0.000001497 0.000001433 34 1 0.000000263 -0.000002506 0.000000884 35 1 -0.000000157 0.000002069 -0.000002447 36 1 -0.000000082 0.000001574 -0.000002915 37 1 0.000000069 0.000000720 -0.000004104 38 1 -0.000000253 0.000001534 0.000001808 39 1 -0.000000374 0.000002944 0.000000663 40 1 0.000000205 -0.000001456 -0.000000816 41 1 -0.000000449 0.000003564 0.000000545 42 1 0.000000227 -0.000003066 0.000003471 43 1 0.000000552 -0.000003813 -0.000002009 44 1 -0.000000375 0.000001183 0.000006086 45 1 0.000000361 -0.000002660 -0.000001618 46 1 -0.000000217 0.000001934 -0.000000651 47 1 0.000000189 -0.000001342 -0.000001094 48 1 -0.000000397 0.000003265 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001646 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 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.36D-12 DEPred=-1.24D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.04306015D-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: 0.68010 0.31990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 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0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 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0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000009 0.000004 NO Predicted change in Energy=-1.350940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714665 2.562759 2 9 0 -3.569175 -1.142510 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290058 -1.258579 5 7 0 -2.130554 2.040722 0.730547 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823200 2.743063 -0.382396 8 7 0 -3.484579 3.761607 0.750833 9 7 0 8.660752 0.930122 -1.670609 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438028 0.801601 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513838 -0.940638 15 6 0 0.478389 -1.383428 0.866272 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519362 -0.242654 -1.770085 18 6 0 2.652131 -0.968643 1.055301 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851017 -0.456753 -2.113539 21 6 0 -3.121973 2.659734 1.390056 22 6 0 2.404190 -1.316171 2.361075 23 6 0 -5.722441 -0.899766 -1.130610 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665496 3.762674 -0.326749 26 6 0 5.113887 -0.523083 1.273426 27 6 0 4.033622 -0.211634 -0.863692 28 6 0 6.325801 -0.139697 0.723534 29 6 0 5.240591 0.173383 -1.425476 30 6 0 6.396678 0.211798 -0.633150 31 6 0 7.644514 0.607690 -1.204989 32 1 0 -1.527091 -2.012023 1.021018 33 1 0 -0.380019 1.026585 1.182307 34 1 0 -1.859192 0.401376 1.947536 35 1 0 -0.152173 -2.100698 -1.710642 36 1 0 -1.796859 -2.678084 -1.370172 37 1 0 -0.403985 -3.479852 -0.623411 38 1 0 -1.072145 1.245335 -1.315328 39 1 0 -2.815608 0.095421 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210902 -0.286368 -3.121926 42 1 0 -3.535379 2.283109 2.315325 43 1 0 3.087303 -1.361160 3.197149 44 1 0 -2.679781 4.528952 -1.089792 45 1 0 5.081121 -0.792697 2.323750 46 1 0 3.135068 -0.242889 -1.469302 47 1 0 7.219531 -0.111072 1.337589 48 1 0 5.294168 0.445136 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811783 7 N 5.930786 4.755721 6.548569 2.772507 1.351440 8 N 7.156591 5.002026 6.401233 4.786120 2.189804 9 N 9.352697 12.862537 15.805355 9.564626 11.110862 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111039 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200955 6.618803 25 C 7.072919 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551448 7.703878 27 C 4.977163 8.087448 11.095528 4.948517 6.753649 28 C 6.077531 9.996662 13.545174 7.479566 8.732939 29 C 6.294672 9.450576 12.318238 6.117516 7.903744 30 C 6.767082 10.331817 13.496289 7.297485 8.827135 31 C 8.191656 11.723314 14.757303 8.524137 10.067365 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271143 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934447 2.537803 5.198534 36 H 4.784363 3.888794 5.444042 3.110442 5.176051 37 H 3.821342 4.585812 7.064993 3.851770 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475090 6.139302 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186135 6.699475 44 H 8.006085 6.396809 7.120198 4.610774 3.131544 45 H 4.433168 8.677565 12.667180 7.033019 7.910424 46 H 4.909700 7.483629 10.182665 4.049362 6.146625 47 H 6.775565 10.845074 14.532603 8.508743 9.613678 48 H 7.118542 9.938480 12.445923 6.288306 8.242815 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717252 12.703927 0.000000 10 C 3.235760 2.974540 4.501496 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453272 1.547258 13 C 4.676124 3.424843 4.416671 11.841365 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702919 12.939637 2.577686 17 C 5.504701 3.703668 4.731844 12.236849 2.548755 18 C 1.377609 5.989351 7.754172 6.865815 4.444595 19 C 6.855668 5.240293 5.255604 14.236369 3.867901 20 C 6.839786 4.733218 5.278858 13.589978 3.844840 21 C 6.058012 2.198941 1.324467 12.296009 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816463 23 C 7.399787 5.388331 5.502387 14.509181 4.332998 24 C 2.454815 6.710203 8.605053 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752158 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830103 27 C 2.830747 6.577557 8.655443 4.833741 5.641652 28 C 4.880646 8.714334 10.557675 3.511186 7.934388 29 C 4.216399 7.588704 9.681956 3.511444 6.933084 30 C 5.073935 8.604451 10.590364 2.591977 7.984429 31 C 6.468496 9.740333 11.731545 1.163402 9.303310 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480716 2.160943 34 H 4.072877 3.303540 3.919839 11.137314 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792946 1.917716 4.052220 9.744479 1.934181 39 H 5.279600 3.545943 4.959969 11.538145 2.710545 40 H 7.586467 6.078227 5.814309 15.074070 4.730549 41 H 7.581751 5.306505 5.862129 14.000320 4.714281 42 H 6.411565 3.228129 2.153178 12.902088 4.016854 43 H 3.359286 7.332859 8.684287 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912037 4.961052 45 H 4.111186 8.215502 9.827867 5.633539 7.108121 46 H 2.449407 5.889117 8.048896 5.652403 4.881271 47 H 5.847215 9.637189 11.398241 3.494347 8.904610 48 H 4.844644 7.766198 9.923076 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532363 24 C 4.942830 5.583220 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689084 8.337987 6.625888 4.732209 27 C 5.223852 5.876620 7.086700 5.359252 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141842 8.356893 6.633963 5.509478 30 C 7.548959 8.030044 9.459899 7.706663 6.310242 31 C 8.923371 9.354425 10.760409 9.011869 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835681 8.595081 6.947585 4.863984 46 H 4.570928 5.313023 6.256323 4.578590 3.716676 47 H 8.305853 8.711125 10.422620 8.681134 6.876337 48 H 7.049106 7.595970 8.616035 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827698 4.543820 4.997726 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276028 9.177970 25 C 4.912271 4.342230 7.250695 5.585239 5.076681 26 C 9.127134 9.158307 2.511244 10.494084 10.524981 27 C 8.141434 7.607239 2.482764 9.440186 8.975467 28 C 10.326674 10.156573 3.780619 11.685547 11.535630 29 C 9.462903 8.776595 3.762792 10.744854 10.134646 30 C 10.483252 9.991346 4.273867 11.805498 11.364381 31 C 11.829930 11.210466 5.702423 13.137651 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102594 4.405540 5.371461 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892435 7.953255 6.368214 5.533496 45 H 9.240332 9.540982 2.745890 10.611607 10.883462 46 H 7.391800 6.661224 2.670874 8.643301 8.014882 47 H 11.250935 11.180285 4.655777 12.619524 12.558977 48 H 9.811074 8.868337 4.630101 11.037148 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823422 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632890 7.946837 0.000000 26 C 8.830250 3.025628 11.106183 1.403779 9.024803 27 C 8.032850 3.778118 9.783944 1.403216 7.807793 28 C 9.876311 4.409611 12.213751 2.425955 9.857739 29 C 9.167423 4.960032 11.019378 2.426836 8.751939 30 C 10.034464 5.219198 12.180152 2.803776 9.737844 31 C 11.263321 6.624126 13.451894 4.232350 10.817649 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132039 4.663789 3.871283 34 H 2.646806 4.614912 5.108097 6.065305 4.137732 35 H 6.410597 4.871279 5.727701 4.901451 6.527717 36 H 6.153624 5.781508 4.316249 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355655 7.593195 38 H 3.677149 5.671170 5.124532 5.635070 3.138957 39 H 4.687796 7.285975 3.372928 7.434839 4.276839 40 H 5.058137 8.515191 2.162733 9.989963 6.336342 41 H 5.779370 9.439991 2.145523 9.850647 5.539571 42 H 1.081145 6.945171 5.175752 8.213061 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471495 44 H 3.136743 8.480608 6.223377 8.508396 1.081491 45 H 8.948844 2.727889 11.342885 2.165832 9.369451 46 H 7.466707 4.044491 8.888289 2.147339 7.141184 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522069 5.902193 11.179454 3.409985 8.886769 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019913 6.821929 6.254578 7.062817 34 H 7.066320 6.557747 8.293676 7.863595 8.651894 35 H 6.254992 4.669772 7.192697 5.859580 7.028235 36 H 7.706559 6.350938 8.763825 7.593394 8.719442 37 H 6.541207 5.516461 7.632884 6.771313 7.738048 38 H 6.935124 5.328752 7.797749 6.404050 7.570792 39 H 8.812851 7.053860 9.703378 8.130884 9.404697 40 H 11.149484 10.261826 12.389683 11.593939 12.599081 41 H 11.223922 9.516640 12.161604 10.598256 11.881839 42 H 9.152599 8.580192 10.278457 9.770476 10.565491 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583795 8.221561 10.304609 9.045218 10.061235 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382588 3.251911 0.000000 34 H 10.015059 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740647 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438282 41 H 13.028266 5.806232 6.602098 6.116077 5.556461 42 H 11.840171 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397766 5.926849 44 H 11.044485 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844877 5.868281 7.052325 6.736064 46 H 4.596569 5.573802 4.582405 6.085433 3.783604 47 H 2.676179 8.956407 7.685801 9.113608 8.221456 48 H 2.676178 8.048918 6.775389 8.409869 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357785 4.701601 43 H 6.815405 5.592372 6.667629 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031585 6.781811 7.433650 9.307549 11.178279 46 H 5.501265 4.870150 4.465329 6.052572 9.516697 47 H 9.757910 8.562254 8.810772 10.753825 13.285721 48 H 7.826651 7.162443 6.520252 8.117453 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807189 4.167815 9.291423 0.000000 45 H 11.654934 9.149029 2.249731 10.010186 0.000000 46 H 8.508130 8.074586 4.798810 7.531731 4.298448 47 H 13.207334 11.061472 4.700637 11.199035 2.451514 48 H 10.550398 10.211778 6.348173 9.065237 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114735740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000426 -0.000003143 -0.000002116 2 9 0.000000305 -0.000002321 -0.000000756 3 9 -0.000000158 0.000001414 -0.000000210 4 8 -0.000000202 0.000001454 0.000000581 5 7 0.000000027 -0.000001042 0.000002974 6 7 0.000000090 -0.000000231 -0.000001322 7 7 -0.000000194 0.000000397 0.000003694 8 7 -0.000000017 -0.000001130 0.000005225 9 7 -0.000000325 0.000002429 -0.000000011 10 6 0.000000010 0.000000040 0.000000107 11 6 0.000000104 -0.000000353 -0.000001666 12 6 0.000000120 -0.000001391 0.000001319 13 6 -0.000000027 0.000000440 -0.000000026 14 6 -0.000000014 0.000001094 -0.000002852 15 6 0.000000221 -0.000001091 -0.000001667 16 6 0.000000090 -0.000000793 -0.000000354 17 6 -0.000000267 0.000001985 0.000000316 18 6 0.000000188 -0.000001185 -0.000001519 19 6 0.000000061 -0.000000483 -0.000000512 20 6 -0.000000314 0.000002340 0.000000282 21 6 0.000000033 -0.000001840 0.000003861 22 6 0.000000430 -0.000002821 -0.000001868 23 6 -0.000000102 0.000001109 -0.000000149 24 6 0.000000094 -0.000000443 -0.000001161 25 6 -0.000000258 0.000000263 0.000005173 26 6 0.000000187 -0.000001354 -0.000001291 27 6 -0.000000127 0.000001221 -0.000000734 28 6 0.000000091 -0.000000635 -0.000000919 29 6 -0.000000294 0.000001958 -0.000000472 30 6 -0.000000144 0.000001051 -0.000000565 31 6 -0.000000067 0.000001860 -0.000000333 32 1 0.000000246 -0.000001351 -0.000002132 33 1 0.000000127 -0.000001490 0.000001434 34 1 0.000000263 -0.000002507 0.000000891 35 1 -0.000000156 0.000002071 -0.000002446 36 1 -0.000000084 0.000001574 -0.000002912 37 1 0.000000069 0.000000725 -0.000004105 38 1 -0.000000268 0.000001555 0.000001811 39 1 -0.000000371 0.000002943 0.000000643 40 1 0.000000211 -0.000001454 -0.000000816 41 1 -0.000000445 0.000003568 0.000000537 42 1 0.000000240 -0.000003040 0.000003457 43 1 0.000000543 -0.000003810 -0.000002002 44 1 -0.000000375 0.000001175 0.000006086 45 1 0.000000388 -0.000002634 -0.000001609 46 1 -0.000000192 0.000001925 -0.000000645 47 1 0.000000218 -0.000001320 -0.000001080 48 1 -0.000000383 0.000003269 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001645 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 0.000000018 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.64D-11 DEPred=-1.35D-12 R=-2.69D+01 Trust test=-2.69D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.77137961D-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: 0.65242 0.34758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.137608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714680 2.562754 2 9 0 -3.569173 -1.142504 1.732029 3 9 0 -7.010384 -1.112126 -1.438025 4 8 0 -0.873536 0.290051 -1.258585 5 7 0 -2.130546 2.040721 0.730542 6 7 0 1.550233 -1.017786 0.229941 7 7 0 -1.823195 2.743058 -0.382404 8 7 0 -3.484566 3.761610 0.750831 9 7 0 8.660747 0.930143 -1.670599 10 6 0 -1.561269 -0.209899 -0.138846 11 6 0 -0.886743 -1.562353 0.256223 12 6 0 -1.438022 0.801598 1.025496 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513843 -0.940641 15 6 0 0.478388 -1.383436 0.866269 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519364 -0.242657 -1.770085 18 6 0 2.652129 -0.968649 1.055299 19 6 0 -5.304184 -1.134722 0.170921 20 6 0 -4.851021 -0.456753 -2.113535 21 6 0 -3.121960 2.659737 1.390055 22 6 0 2.404189 -1.316184 2.361072 23 6 0 -5.722445 -0.899760 -1.130603 24 6 0 3.948813 -0.565556 0.491506 25 6 0 -2.665488 3.762672 -0.326755 26 6 0 5.113883 -0.523080 1.273429 27 6 0 4.033621 -0.211634 -0.863691 28 6 0 6.325797 -0.139688 0.723539 29 6 0 5.240589 0.173389 -1.425473 30 6 0 6.396674 0.211808 -0.633144 31 6 0 7.644510 0.607706 -1.204981 32 1 0 -1.527094 -2.012026 1.021015 33 1 0 -0.380011 1.026580 1.182298 34 1 0 -1.859184 0.401375 1.947533 35 1 0 -0.152175 -2.100706 -1.710645 36 1 0 -1.796863 -2.678088 -1.370176 37 1 0 -0.403991 -3.479858 -0.623414 38 1 0 -1.072145 1.245328 -1.315336 39 1 0 -2.815611 0.095414 -2.522218 40 1 0 -5.989094 -1.482394 0.935033 41 1 0 -5.210908 -0.286368 -3.121921 42 1 0 -3.535362 2.283116 2.315327 43 1 0 3.087301 -1.361176 3.197146 44 1 0 -2.679775 4.528948 -1.089800 45 1 0 5.081116 -0.792693 2.323753 46 1 0 3.135068 -0.242892 -1.469302 47 1 0 7.219525 -0.111060 1.337596 48 1 0 5.294166 0.445142 -2.474385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076030 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811776 7 N 5.930793 4.755719 6.548565 2.772506 1.351440 8 N 7.156595 5.002024 6.401234 4.786121 2.189804 9 N 9.352697 12.862530 15.805356 9.564623 11.110844 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672698 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260414 9.980051 4.400988 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959382 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140563 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141177 5.200955 6.618793 25 C 7.072925 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717193 12.437717 6.551447 7.703866 27 C 4.977163 8.087444 11.095530 4.948516 6.753638 28 C 6.077530 9.996656 13.545173 7.479564 8.732924 29 C 6.294672 9.450571 12.318240 6.117514 7.903731 30 C 6.767082 10.331811 13.496290 7.297482 8.827120 31 C 8.191656 11.723308 14.757304 8.524135 10.067347 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271150 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944292 6.934453 2.537801 5.198534 36 H 4.784361 3.888801 5.444046 3.110439 5.176052 37 H 3.821338 4.585816 7.064996 3.851770 5.940621 38 H 5.208341 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453939 42 H 5.866903 3.475090 6.139308 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186139 6.699475 44 H 8.006092 6.396805 7.120193 4.610774 3.131544 45 H 4.433168 8.677558 12.667178 7.033019 7.910413 46 H 4.909700 7.483627 10.182668 4.049362 6.146616 47 H 6.775565 10.845066 14.532602 8.508741 9.613662 48 H 7.118542 9.938476 12.445926 6.288304 8.242801 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717236 12.703903 0.000000 10 C 3.235758 2.974539 4.501497 10.398826 0.000000 11 C 2.497218 4.452118 5.944569 10.053843 1.562113 12 C 3.587859 2.428953 3.609079 10.453257 1.547258 13 C 4.676123 3.424841 4.416672 11.841362 1.535096 14 C 3.026082 5.383556 7.029982 10.099538 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317743 4.702919 12.939633 2.577687 17 C 5.504702 3.703666 4.731848 12.236849 2.548755 18 C 1.377609 5.989348 7.754165 6.865815 4.444593 19 C 6.855668 5.240289 5.255604 14.236367 3.867901 20 C 6.839787 4.733216 5.278862 13.589979 3.844841 21 C 6.058004 2.198941 1.324467 12.295986 3.606675 22 C 2.315168 6.471081 7.940673 7.774630 4.816463 23 C 7.399787 5.388328 5.502388 14.509181 4.332998 24 C 2.454815 6.710196 8.605041 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752137 4.127460 26 C 3.746092 7.844265 9.621070 4.833156 6.830100 27 C 2.830747 6.577548 8.655430 4.833741 5.641649 28 C 4.880646 8.714322 10.557655 3.511186 7.934384 29 C 4.216399 7.588692 9.681940 3.511445 6.933080 30 C 5.073935 8.604438 10.590344 2.591977 7.984424 31 C 6.468496 9.740318 11.731523 1.163402 9.303305 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968545 2.734478 4.159905 9.480698 2.160943 34 H 4.072869 3.303541 3.919839 11.137298 2.194398 35 H 2.799426 5.293258 7.178470 9.319616 2.833946 36 H 4.064483 5.510464 6.986896 11.066670 2.768327 37 H 3.257147 6.387246 7.988576 10.134801 3.502389 38 H 3.792945 1.917716 4.052221 9.744473 1.934181 39 H 5.279601 3.545943 4.959974 11.538147 2.710545 40 H 7.586466 6.078223 5.814307 15.074067 4.730549 41 H 7.581753 5.306503 5.862133 14.000323 4.714281 42 H 6.411556 3.228129 2.153178 12.902062 4.016856 43 H 3.359286 7.332864 8.684286 7.746507 5.836393 44 H 7.099362 2.103221 2.150446 11.912017 4.961052 45 H 4.111186 8.215494 9.827851 5.633539 7.108117 46 H 2.449407 5.889110 8.048886 5.652403 4.881269 47 H 5.847215 9.637177 11.398220 3.494347 8.904605 48 H 4.844644 7.766185 9.923059 3.495020 7.271920 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585995 6.197328 4.757812 2.438784 23 C 5.074084 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583211 7.054536 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689073 8.337984 6.625892 4.732209 27 C 5.223852 5.876610 7.086699 5.359256 4.123780 28 C 7.366349 7.826499 9.445895 7.698001 5.979922 29 C 6.586737 7.141830 8.356892 6.633968 5.509478 30 C 7.548960 8.030031 9.459896 7.706668 6.310242 31 C 8.923371 9.354411 10.760407 9.011876 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835671 8.595078 6.947589 4.863984 46 H 4.570928 5.313015 6.256323 4.578593 3.716676 47 H 8.305854 8.711112 10.422617 8.681140 6.876337 48 H 7.049106 7.595958 8.616033 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997730 22 C 6.662660 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342230 7.250691 5.585236 5.076680 26 C 9.127130 9.158306 2.511244 10.494081 10.524981 27 C 8.141433 7.607240 2.482764 9.440186 8.975469 28 C 10.326670 10.156572 3.780619 11.685543 11.535630 29 C 9.462901 8.776596 3.762792 10.744853 10.134648 30 C 10.483248 9.991346 4.273867 11.805496 11.364382 31 C 11.829926 11.210466 5.702423 13.137649 12.573656 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631934 5.471890 5.749149 34 H 2.893266 4.122094 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098308 5.569256 4.994402 36 H 3.348166 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022991 2.899961 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803163 7.102584 4.405544 5.371467 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798575 4.892435 7.953253 6.368210 5.533494 45 H 9.240327 9.540981 2.745890 10.611603 10.883461 46 H 7.391800 6.661227 2.670874 8.643301 8.014885 47 H 11.250930 11.180284 4.655777 12.619520 12.558976 48 H 9.811072 8.868338 4.630101 11.037148 10.191587 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823409 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632888 7.946829 0.000000 26 C 8.830234 3.025628 11.106181 1.403779 9.024792 27 C 8.032837 3.778118 9.783945 1.403216 7.807782 28 C 9.876291 4.409611 12.213750 2.425955 9.857725 29 C 9.167407 4.960032 11.019379 2.426836 8.751925 30 C 10.034445 5.219198 12.180152 2.803776 9.737828 31 C 11.263299 6.624126 13.451894 4.232350 10.817631 32 H 4.950269 4.211286 4.844334 5.688427 6.038176 33 H 3.198225 3.824895 6.132038 4.663777 3.871284 34 H 2.646806 4.614908 5.108097 6.065294 4.137732 35 H 6.410599 4.871279 5.727706 4.901455 6.527717 36 H 6.153627 5.781508 4.316253 6.398550 6.582296 37 H 7.009710 4.634061 5.932967 5.355661 7.593195 38 H 3.677150 5.671174 5.124531 5.635069 3.138958 39 H 4.687801 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515188 2.162733 9.989960 6.336338 41 H 5.779374 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945165 5.175757 8.213046 3.150613 43 H 7.615001 1.080595 9.826186 2.948847 8.471498 44 H 3.136743 8.480612 6.223374 8.508389 1.081491 45 H 8.948828 2.727889 11.342882 2.165832 9.369441 46 H 7.466697 4.044491 8.888291 2.147339 7.141177 47 H 10.706371 5.068263 13.198812 3.408811 10.746597 48 H 9.522053 5.902193 11.179456 3.409985 8.886755 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708995 5.019900 6.821914 6.254563 7.062801 34 H 7.066307 6.557736 8.293662 7.863582 8.651880 35 H 6.254996 4.669776 7.192702 5.859585 7.028240 36 H 7.706563 6.350941 8.763830 7.593399 8.719447 37 H 6.541214 5.516468 7.632893 6.771322 7.738058 38 H 6.935122 5.328749 7.797745 6.404046 7.570787 39 H 8.812852 7.053862 9.703379 8.130885 9.404698 40 H 11.149480 10.261825 12.389678 11.593938 12.599078 41 H 11.223923 9.516643 12.161605 10.598260 11.881841 42 H 9.152580 8.580177 10.278435 9.770458 10.565469 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583785 8.221553 10.304595 9.045205 10.061221 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382571 3.251913 0.000000 34 H 10.015044 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045704 2.473871 4.854808 4.877635 1.774132 38 H 8.740641 4.034336 2.600976 3.460924 3.492643 39 H 10.555174 4.319269 4.530194 4.581161 3.546193 40 H 13.957913 4.494147 6.149626 4.650796 6.438287 41 H 13.028269 5.806230 6.602098 6.116078 5.556464 42 H 11.840148 4.914940 3.580345 2.546722 6.846334 43 H 6.635010 5.143130 4.667253 5.397762 5.926848 44 H 11.044467 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868270 7.052312 6.736068 46 H 4.596569 5.573802 4.582393 6.085425 3.783608 47 H 2.676179 8.956407 7.685785 9.113592 8.221462 48 H 2.676178 8.048918 6.775374 8.409857 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187040 4.508454 5.357791 4.701603 43 H 6.815404 5.592371 6.667634 8.347284 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154563 45 H 8.031589 6.781818 7.433648 9.307550 11.178274 46 H 5.501268 4.870156 4.465327 6.052575 9.516697 47 H 9.757915 8.562264 8.810768 10.753825 13.285716 48 H 7.826655 7.162452 6.520246 8.117456 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807188 4.167815 9.291428 0.000000 45 H 11.654934 9.149009 2.249731 10.010177 0.000000 46 H 8.508134 8.074576 4.798810 7.531724 4.298448 47 H 13.207335 11.061448 4.700637 11.199020 2.451514 48 H 10.550402 10.211761 6.348173 9.065224 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116981150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3387 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000410 -0.000003148 -0.000002064 2 9 0.000000312 -0.000002327 -0.000000771 3 9 -0.000000132 0.000001412 -0.000000206 4 8 -0.000000207 0.000001482 0.000000624 5 7 0.000000087 -0.000001074 0.000002867 6 7 0.000000076 -0.000000264 -0.000001289 7 7 -0.000000188 0.000000424 0.000003747 8 7 -0.000000060 -0.000001104 0.000005193 9 7 -0.000000347 0.000002413 -0.000000002 10 6 0.000000032 0.000000104 0.000000040 11 6 0.000000150 -0.000000416 -0.000001638 12 6 0.000000132 -0.000001360 0.000001310 13 6 -0.000000015 0.000000429 0.000000031 14 6 -0.000000025 0.000001098 -0.000002851 15 6 0.000000239 -0.000001023 -0.000001730 16 6 0.000000099 -0.000000798 -0.000000347 17 6 -0.000000318 0.000001995 0.000000259 18 6 0.000000192 -0.000001174 -0.000001586 19 6 0.000000056 -0.000000490 -0.000000514 20 6 -0.000000285 0.000002342 0.000000303 21 6 -0.000000008 -0.000001804 0.000003878 22 6 0.000000442 -0.000002796 -0.000001865 23 6 -0.000000139 0.000001098 -0.000000182 24 6 0.000000094 -0.000000440 -0.000001163 25 6 -0.000000223 0.000000196 0.000005203 26 6 0.000000125 -0.000001363 -0.000001300 27 6 -0.000000153 0.000001198 -0.000000644 28 6 0.000000103 -0.000000667 -0.000000816 29 6 -0.000000384 0.000001967 -0.000000545 30 6 -0.000000223 0.000001013 -0.000000537 31 6 0.000000115 0.000001922 -0.000000415 32 1 0.000000226 -0.000001349 -0.000002132 33 1 0.000000123 -0.000001497 0.000001435 34 1 0.000000252 -0.000002519 0.000000904 35 1 -0.000000156 0.000002073 -0.000002446 36 1 -0.000000084 0.000001574 -0.000002914 37 1 0.000000068 0.000000725 -0.000004102 38 1 -0.000000258 0.000001539 0.000001814 39 1 -0.000000374 0.000002951 0.000000665 40 1 0.000000209 -0.000001463 -0.000000816 41 1 -0.000000445 0.000003568 0.000000552 42 1 0.000000221 -0.000003067 0.000003468 43 1 0.000000547 -0.000003809 -0.000002001 44 1 -0.000000369 0.000001179 0.000006093 45 1 0.000000384 -0.000002643 -0.000001628 46 1 -0.000000185 0.000001941 -0.000000647 47 1 0.000000245 -0.000001328 -0.000001098 48 1 -0.000000360 0.000003277 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 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 0.000000034 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= -5.28D-11 DEPred=-1.14D-12 R= 4.64D+01 Trust test= 4.64D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.36991410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00001 -0.00001 -0.98138 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00001 -0.00001 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00001 -0.00001 -2.06857 D15 -0.01073 -0.00000 0.00000 -0.00001 -0.00001 -0.01074 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00001 -0.00001 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00001 -0.00001 -0.82321 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22456 D36 1.17208 -0.00000 0.00000 -0.00001 -0.00001 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00001 -0.00001 -2.94008 D38 -0.89230 -0.00000 0.00000 -0.00001 -0.00001 -0.89231 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15755 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02711 D42 -3.07494 0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05306 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06215 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92781 D64 -1.24511 -0.00000 0.00000 -0.00001 -0.00001 -1.24512 D65 -2.17214 -0.00000 0.00000 -0.00001 -0.00001 -2.17215 D66 0.93812 -0.00000 0.00000 -0.00001 -0.00001 0.93811 D67 -0.10991 -0.00000 0.00000 -0.00001 -0.00001 -0.10992 D68 3.00035 -0.00000 0.00000 -0.00001 -0.00001 3.00034 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 0.00000 0.00000 0.00003 0.00003 -3.11764 D90 0.02428 0.00000 0.00000 0.00002 0.00002 0.02431 D91 0.02306 0.00000 0.00000 0.00003 0.00003 0.02309 D92 -3.11818 -0.00000 0.00000 0.00002 0.00002 -3.11816 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.389121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714648 2.562766 2 9 0 -3.569179 -1.142514 1.732023 3 9 0 -7.010373 -1.112145 -1.438049 4 8 0 -0.873533 0.290063 -1.258572 5 7 0 -2.130562 2.040724 0.730548 6 7 0 1.550236 -1.017779 0.229946 7 7 0 -1.823202 2.743067 -0.382391 8 7 0 -3.484592 3.761605 0.750827 9 7 0 8.660755 0.930107 -1.670620 10 6 0 -1.561270 -0.209892 -0.138837 11 6 0 -0.886740 -1.562343 0.256234 12 6 0 -1.438035 0.801604 1.025507 13 6 0 -3.038198 -0.457644 -0.476214 14 6 0 -0.805334 -2.513835 -0.940629 15 6 0 0.478391 -1.383421 0.866278 16 6 0 -3.968977 -0.907374 0.461942 17 6 0 -3.519357 -0.242654 -1.770086 18 6 0 2.652133 -0.968638 1.055303 19 6 0 -5.304181 -1.134737 0.170907 20 6 0 -4.851010 -0.456756 -2.113544 21 6 0 -3.121988 2.659733 1.390051 22 6 0 2.404193 -1.316158 2.361080 23 6 0 -5.722437 -0.899773 -1.130619 24 6 0 3.948817 -0.565555 0.491505 25 6 0 -2.665502 3.762675 -0.326749 26 6 0 5.113894 -0.523103 1.273419 27 6 0 4.033619 -0.211618 -0.863689 28 6 0 6.325809 -0.139721 0.723524 29 6 0 5.240588 0.173395 -1.425476 30 6 0 6.396680 0.211790 -0.633156 31 6 0 7.644517 0.607678 -1.204998 32 1 0 -1.527089 -2.012017 1.021026 33 1 0 -0.380027 1.026591 1.182317 34 1 0 -1.859202 0.401378 1.947540 35 1 0 -0.152172 -2.100696 -1.710635 36 1 0 -1.796857 -2.678084 -1.370162 37 1 0 -0.403981 -3.479848 -0.623401 38 1 0 -1.072144 1.245339 -1.315321 39 1 0 -2.815602 0.095425 -2.522215 40 1 0 -5.989094 -1.482416 0.935013 41 1 0 -5.210894 -0.286370 -3.121932 42 1 0 -3.535399 2.283105 2.315318 43 1 0 3.087305 -1.361142 3.197154 44 1 0 -2.679784 4.528954 -1.089792 45 1 0 5.081132 -0.792730 2.323739 46 1 0 3.135061 -0.242857 -1.469294 47 1 0 7.219542 -0.111112 1.337574 48 1 0 5.294161 0.445160 -2.474385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.753048 4.678899 0.000000 4 O 4.611090 4.273459 6.297556 0.000000 5 N 5.076022 3.633948 6.201287 2.932838 0.000000 6 N 2.562360 5.336684 8.722106 3.130621 4.811789 7 N 5.930780 4.755726 6.548574 2.772507 1.351440 8 N 7.156589 5.002029 6.401230 4.786118 2.189804 9 N 9.352698 12.862543 15.805351 9.564626 11.110877 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672691 2.969939 6.386117 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081964 6.380805 2.822691 5.029222 15 C 1.749960 4.146127 7.839968 3.023778 4.306951 16 C 5.229517 1.352123 3.591934 3.738422 3.484710 17 C 6.259426 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260424 9.980051 4.400984 5.660026 19 C 6.536688 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661235 21 C 5.959379 3.843697 6.111035 4.205483 1.342028 22 C 1.711999 6.008913 10.154262 5.140555 5.872928 23 C 7.497779 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641468 11.141176 5.200953 6.618813 25 C 7.072914 5.395930 6.623954 4.017273 2.090252 26 C 4.702433 8.717210 12.437720 6.551450 7.703899 27 C 4.977163 8.087449 11.095522 4.948510 6.753648 28 C 6.077531 9.996672 13.545174 7.479568 8.732960 29 C 6.294672 9.450578 12.318231 6.117511 7.903747 30 C 6.767082 10.331823 13.496286 7.297483 8.827148 31 C 8.191657 11.723320 14.757300 8.524137 10.067379 32 H 2.767175 2.330597 6.076448 3.305038 4.107709 33 H 3.271137 3.895881 7.443252 2.596913 2.072905 34 H 3.416390 2.313887 6.347246 3.356052 2.059650 35 H 4.384926 4.944284 6.934440 2.537804 5.198535 36 H 4.784365 3.888786 5.444036 3.110447 5.176051 37 H 3.821345 4.585808 7.064990 3.851772 5.940621 38 H 5.208328 4.606879 6.390255 0.977354 2.436897 39 H 6.469734 4.494320 4.497749 2.325147 3.851485 40 H 6.938214 2.570359 2.609892 5.841444 5.229015 41 H 8.360959 5.195102 2.599133 4.755742 5.453936 42 H 5.866905 3.475089 6.139294 4.881643 2.131622 43 H 2.446120 6.819324 11.113514 6.186130 6.699475 44 H 8.006079 6.396813 7.120203 4.610773 3.131544 45 H 4.433168 8.677578 12.667185 7.033024 7.910452 46 H 4.909699 7.483625 10.182656 4.049350 6.146612 47 H 6.775566 10.845086 14.532606 8.508747 9.613705 48 H 7.118542 9.938479 12.445913 6.288298 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961560 2.254290 0.000000 9 N 7.613533 10.717262 12.703946 0.000000 10 C 3.235762 2.974541 4.501495 10.398834 0.000000 11 C 2.497217 4.452118 5.944567 10.053842 1.562113 12 C 3.587873 2.428952 3.609079 10.453285 1.547258 13 C 4.676124 3.424846 4.416668 11.841366 1.535096 14 C 3.026077 5.383559 7.029979 10.099527 2.553912 15 C 1.299024 4.887168 6.495372 8.873519 2.558837 16 C 5.525189 4.317750 4.702919 12.939640 2.577687 17 C 5.504700 3.703670 4.731839 12.236846 2.548755 18 C 1.377609 5.989352 7.754179 6.865816 4.444596 19 C 6.855669 5.240298 5.255604 14.236370 3.867901 20 C 6.839784 4.733221 5.278853 13.589973 3.844841 21 C 6.058020 2.198941 1.324467 12.296029 3.606672 22 C 2.315168 6.471074 7.940679 7.774630 4.816462 23 C 7.399786 5.388336 5.502384 14.509179 4.332998 24 C 2.454814 6.710207 8.605065 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752171 4.127460 26 C 3.746091 7.844289 9.621112 4.833157 6.830109 27 C 2.830747 6.577550 8.655442 4.833741 5.641649 28 C 4.880646 8.714350 10.557701 3.511186 7.934394 29 C 4.216399 7.588700 9.681958 3.511445 6.933082 30 C 5.073934 8.604458 10.590380 2.591977 7.984431 31 C 6.468496 9.740342 11.731563 1.163402 9.303313 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968563 2.734476 4.159906 9.480732 2.160943 34 H 4.072886 3.303541 3.919839 11.137330 2.194398 35 H 2.799421 5.293261 7.178467 9.319605 2.833945 36 H 4.064479 5.510469 6.986891 11.066660 2.768328 37 H 3.257138 6.387248 7.988574 10.134781 3.502390 38 H 3.792945 1.917716 4.052218 9.744481 1.934181 39 H 5.279598 3.545943 4.959962 11.538140 2.710545 40 H 7.586468 6.078233 5.814311 15.074072 4.730549 41 H 7.581749 5.306508 5.862122 14.000312 4.714281 42 H 6.411575 3.228129 2.153178 12.902111 4.016852 43 H 3.359285 7.332854 8.684290 7.746508 5.836392 44 H 7.099367 2.103221 2.150446 11.912047 4.961053 45 H 4.111186 8.215524 9.827902 5.633540 7.108129 46 H 2.449407 5.889098 8.048880 5.652403 4.881263 47 H 5.847215 9.637211 11.398277 3.494347 8.904618 48 H 4.844644 7.766187 9.923069 3.495020 7.271919 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505905 2.910734 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815306 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456918 5.914941 4.280824 2.221020 19 C 4.438909 4.407590 2.451918 4.834982 5.829539 20 C 4.749064 4.804739 2.442773 4.687729 6.175805 21 C 4.909969 2.534015 3.634282 6.129010 5.439132 22 C 3.914234 4.585998 6.197330 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178725 6.532364 24 C 4.942829 5.583230 7.054538 5.333738 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689102 8.337992 6.625880 4.732209 27 C 5.223851 5.876621 7.086696 5.359253 4.123780 28 C 7.366348 7.826529 9.445902 7.697988 5.979922 29 C 6.586736 7.141846 8.356890 6.633962 5.509477 30 C 7.548959 8.030056 9.459899 7.706658 6.310242 31 C 8.923370 9.354438 10.760410 9.011865 7.720623 32 H 1.094149 2.815034 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149988 2.577774 34 H 2.768104 1.089820 2.828875 4.236818 3.133524 35 H 2.167484 4.190854 3.542959 1.090969 2.748195 36 H 2.172177 4.239837 2.696373 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718957 38 H 3.222924 2.410447 2.733061 3.787212 3.751521 39 H 3.766759 3.870750 2.131092 3.653878 4.951692 40 H 5.147926 5.092845 3.427755 5.608318 6.468607 41 H 5.633685 5.711339 3.427793 5.397095 7.034010 42 H 5.103204 2.873568 3.943547 6.408204 5.626157 43 H 4.947982 5.465548 7.199425 5.796774 3.498558 44 H 6.490816 4.462014 5.036973 7.289492 6.982582 45 H 6.362577 6.835704 8.595088 6.947574 4.863984 46 H 4.570927 5.313016 6.256314 4.578596 3.716676 47 H 8.305853 8.711147 10.422627 8.681125 6.876337 48 H 7.049105 7.595970 8.616028 6.950676 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826212 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781934 4.309086 6.827708 4.543818 4.997720 22 C 6.662666 7.301191 1.373789 8.015535 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809782 1.470284 9.276030 9.177968 25 C 4.912274 4.342229 7.250698 5.585243 5.076681 26 C 9.127141 9.158308 2.511244 10.494090 10.524982 27 C 8.141432 7.607232 2.482763 9.440183 8.975460 28 C 10.326680 10.156573 3.780619 11.685551 11.535630 29 C 9.462901 8.776588 3.762792 10.744850 10.134638 30 C 10.483254 9.991343 4.273867 11.805499 11.364376 31 C 11.829933 11.210463 5.702423 13.137652 12.573650 32 H 2.737814 3.858768 4.307634 3.969729 4.826264 33 H 4.140015 4.492556 3.631950 5.471891 5.749149 34 H 2.893265 4.122091 4.798455 4.169407 5.116612 35 H 4.551056 3.846270 4.098304 5.569244 4.994392 36 H 3.348153 3.009696 5.347766 4.130150 3.848996 37 H 4.528221 4.636796 4.296982 5.490213 5.579936 38 H 4.022994 2.899964 4.938804 5.077773 4.220678 39 H 3.352771 1.084097 6.620195 3.867716 2.148209 40 H 2.152984 3.867062 8.657323 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715124 4.803149 7.102607 4.405534 5.371452 43 H 7.581451 8.341012 2.220576 8.923367 9.593658 44 H 5.798582 4.892435 7.953256 6.368219 5.533498 45 H 9.240341 9.540986 2.745890 10.611616 10.883466 46 H 7.391794 6.661213 2.670874 8.643293 8.014871 47 H 11.250943 11.180287 4.655777 12.619531 12.558978 48 H 9.811069 8.868327 4.630101 11.037142 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876719 0.000000 23 C 5.078011 8.854798 0.000000 24 C 7.823436 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632893 7.946844 0.000000 26 C 8.830277 3.025628 11.106185 1.403779 9.024823 27 C 8.032852 3.778118 9.783938 1.403215 7.807787 28 C 9.876338 4.409611 12.213753 2.425955 9.857760 29 C 9.167428 4.960032 11.019372 2.426836 8.751936 30 C 10.034482 5.219198 12.180150 2.803776 9.737854 31 C 11.263340 6.624127 13.451892 4.232351 10.817662 32 H 4.950266 4.211287 4.844338 5.688427 6.038175 33 H 3.198227 3.824896 6.132039 4.663801 3.871283 34 H 2.646807 4.614919 5.108095 6.065318 4.137732 35 H 6.410596 4.871279 5.727695 4.901448 6.527717 36 H 6.153620 5.781508 4.316243 6.398543 6.582297 37 H 7.009707 4.634061 5.932962 5.355649 7.593195 38 H 3.677147 5.671164 5.124534 5.635069 3.138956 39 H 4.687790 7.285972 3.372928 7.434835 4.276836 40 H 5.058137 8.515196 2.162733 9.989966 6.336347 41 H 5.779363 9.439990 2.145522 9.850643 5.539570 42 H 1.081145 6.945181 5.175744 8.213078 3.150613 43 H 7.615009 1.080595 9.826191 2.948846 8.471492 44 H 3.136743 8.480605 6.223382 8.508400 1.081491 45 H 8.948880 2.727889 11.342890 2.165832 9.369479 46 H 7.466696 4.044491 8.888280 2.147339 7.141164 47 H 10.706427 5.068263 13.198818 3.408811 10.746641 48 H 9.522067 5.902193 11.179444 3.409985 8.886758 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718235 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141259 8.078491 7.520828 8.394508 33 H 5.709029 5.019917 6.821950 6.254585 7.062832 34 H 7.066341 6.557752 8.293697 7.863602 8.651908 35 H 6.254984 4.669773 7.192690 5.859579 7.028230 36 H 7.706552 6.350939 8.763818 7.593394 8.719438 37 H 6.541193 5.516462 7.632871 6.771312 7.738041 38 H 6.935130 5.328744 7.797755 6.404044 7.570793 39 H 8.812850 7.053851 9.703376 8.130874 9.404692 40 H 11.149491 10.261824 12.389689 11.593937 12.599083 41 H 11.223920 9.516631 12.161601 10.598246 11.881832 42 H 9.152630 8.580196 10.278488 9.770484 10.565512 43 H 2.917212 4.325200 4.254247 5.325423 5.300693 44 H 9.583812 8.221552 10.304627 9.045212 10.061243 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382604 3.251908 0.000000 34 H 10.015075 2.606378 1.778881 0.000000 35 H 8.269179 3.059450 4.266264 4.749375 0.000000 36 H 9.998152 2.496839 4.716691 4.527044 1.776031 37 H 9.045686 2.473872 4.854810 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460923 3.492645 39 H 10.555167 4.319275 4.530193 4.581158 3.546191 40 H 13.957918 4.494147 6.149627 4.650795 6.438275 41 H 13.028259 5.806236 6.602098 6.116075 5.556456 42 H 11.840194 4.914934 3.580349 2.546722 6.846330 43 H 6.635011 5.143132 4.667250 5.397772 5.926849 44 H 11.044494 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844875 5.868307 7.052351 6.736054 46 H 4.596570 5.573802 4.582399 6.085430 3.783611 47 H 2.676179 8.956406 7.685826 9.113633 8.221447 48 H 2.676178 8.048918 6.775392 8.409871 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990172 4.822094 0.000000 39 H 3.171344 4.712110 2.412166 0.000000 40 H 4.931360 6.132852 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300572 42 H 6.420179 7.187035 4.508450 5.357777 4.701596 43 H 6.815405 5.592373 6.667622 8.347279 9.354839 44 H 7.266331 8.338927 3.662990 4.661165 7.154574 45 H 8.031575 6.781792 7.433659 9.307551 11.178289 46 H 5.501270 4.870160 4.465312 6.052559 9.516691 47 H 9.757901 8.562237 8.810781 10.753825 13.285729 48 H 7.826653 7.162447 6.520241 8.117441 11.943675 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807190 4.167815 9.291417 0.000000 45 H 11.654936 9.149068 2.249731 10.010211 0.000000 46 H 8.508118 8.074578 4.798809 7.531708 4.298448 47 H 13.207333 11.061511 4.700638 11.199061 2.451514 48 H 10.550385 10.211779 6.348172 9.065222 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112956781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2795 2558. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000560 -0.000003121 -0.000002166 2 9 0.000000291 -0.000002309 -0.000000779 3 9 -0.000000238 0.000001404 -0.000000232 4 8 -0.000000198 0.000001476 0.000000583 5 7 -0.000000133 -0.000000925 0.000003142 6 7 0.000000150 -0.000000172 -0.000001476 7 7 -0.000000153 0.000000260 0.000003748 8 7 -0.000000043 -0.000001179 0.000005390 9 7 -0.000000269 0.000002452 -0.000000033 10 6 -0.000000106 -0.000000011 0.000000132 11 6 0.000000011 -0.000000301 -0.000001765 12 6 0.000000098 -0.000001357 0.000001318 13 6 -0.000000125 0.000000408 -0.000000048 14 6 -0.000000029 0.000001086 -0.000002861 15 6 0.000000098 -0.000001162 -0.000001519 16 6 0.000000130 -0.000000759 -0.000000495 17 6 -0.000000107 0.000001970 0.000000513 18 6 0.000000196 -0.000001260 -0.000001275 19 6 0.000000139 -0.000000474 -0.000000460 20 6 -0.000000331 0.000002350 0.000000222 21 6 0.000000178 -0.000001991 0.000003772 22 6 0.000000386 -0.000002822 -0.000001870 23 6 -0.000000080 0.000001097 -0.000000065 24 6 0.000000118 -0.000000449 -0.000001130 25 6 -0.000000271 0.000000369 0.000005033 26 6 0.000000287 -0.000001337 -0.000001304 27 6 -0.000000063 0.000001265 -0.000000859 28 6 0.000000102 -0.000000568 -0.000001159 29 6 -0.000000045 0.000001978 -0.000000369 30 6 -0.000000029 0.000001084 -0.000000587 31 6 -0.000000484 0.000001726 -0.000000146 32 1 0.000000277 -0.000001359 -0.000002131 33 1 0.000000135 -0.000001487 0.000001440 34 1 0.000000289 -0.000002493 0.000000871 35 1 -0.000000153 0.000002072 -0.000002448 36 1 -0.000000065 0.000001578 -0.000002902 37 1 0.000000077 0.000000717 -0.000004103 38 1 -0.000000246 0.000001555 0.000001778 39 1 -0.000000392 0.000002935 0.000000625 40 1 0.000000204 -0.000001451 -0.000000828 41 1 -0.000000460 0.000003575 0.000000504 42 1 0.000000276 -0.000002992 0.000003380 43 1 0.000000491 -0.000003809 -0.000002048 44 1 -0.000000380 0.000001214 0.000006053 45 1 0.000000398 -0.000002631 -0.000001592 46 1 -0.000000237 0.000001918 -0.000000656 47 1 0.000000159 -0.000001329 -0.000001089 48 1 -0.000000414 0.000003260 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000044 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= 6.00D-11 DEPred=-4.39D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.03013648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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-0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 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D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.653667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714669 2.562749 2 9 0 -3.569173 -1.142515 1.732023 3 9 0 -7.010382 -1.112128 -1.438033 4 8 0 -0.873538 0.290064 -1.258581 5 7 0 -2.130554 2.040719 0.730556 6 7 0 1.550235 -1.017783 0.229935 7 7 0 -1.823206 2.743064 -0.382386 8 7 0 -3.484580 3.761603 0.750856 9 7 0 8.660760 0.930112 -1.670602 10 6 0 -1.561271 -0.209894 -0.138845 11 6 0 -0.886742 -1.562348 0.256216 12 6 0 -1.438026 0.801597 1.025503 13 6 0 -3.038200 -0.457641 -0.476215 14 6 0 -0.805336 -2.513832 -0.940653 15 6 0 0.478390 -1.383431 0.866263 16 6 0 -3.968976 -0.907370 0.461944 17 6 0 -3.519365 -0.242647 -1.770085 18 6 0 2.652130 -0.968644 1.055295 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851020 -0.456745 -2.113537 21 6 0 -3.121971 2.659728 1.390072 22 6 0 2.404188 -1.316173 2.361069 23 6 0 -5.722444 -0.899760 -1.130608 24 6 0 3.948816 -0.565555 0.491503 25 6 0 -2.665503 3.762674 -0.326730 26 6 0 5.113876 -0.523036 1.273438 27 6 0 4.033636 -0.211683 -0.863707 28 6 0 6.325792 -0.139652 0.723548 29 6 0 5.240607 0.173331 -1.425489 30 6 0 6.396683 0.211793 -0.633148 31 6 0 7.644521 0.607682 -1.204984 32 1 0 -1.527090 -2.012028 1.021006 33 1 0 -0.380017 1.026582 1.182306 34 1 0 -1.859187 0.401367 1.947537 35 1 0 -0.152173 -2.100689 -1.710656 36 1 0 -1.796859 -2.678077 -1.370188 37 1 0 -0.403985 -3.479847 -0.623432 38 1 0 -1.072151 1.245341 -1.315327 39 1 0 -2.815612 0.095430 -2.522216 40 1 0 -5.989093 -1.482406 0.935024 41 1 0 -5.210908 -0.286355 -3.121923 42 1 0 -3.535371 2.283099 2.315343 43 1 0 3.087299 -1.361166 3.197143 44 1 0 -2.679792 4.528955 -1.089771 45 1 0 5.081099 -0.792605 2.323773 46 1 0 3.135091 -0.242973 -1.469328 47 1 0 7.219512 -0.110990 1.337615 48 1 0 5.294194 0.445045 -2.474411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076018 3.633943 6.201285 2.932840 0.000000 6 N 2.562360 5.336681 8.722109 3.130626 4.811784 7 N 5.930783 4.755717 6.548564 2.772507 1.351440 8 N 7.156582 5.002022 6.401232 4.786122 2.189804 9 N 9.352697 12.862539 15.805364 9.564636 11.110872 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672687 2.969937 6.386118 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081973 6.380812 2.822688 5.029223 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229509 1.352123 3.591934 3.738422 3.484706 17 C 6.259422 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980051 4.400989 5.660017 19 C 6.536680 2.333962 2.345280 4.868686 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661237 21 C 5.959370 3.843692 6.111040 4.205487 1.342028 22 C 1.711998 6.008902 10.154257 5.140560 5.872920 23 C 7.497772 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641461 11.141179 5.200959 6.618803 25 C 7.072914 5.395921 6.623946 4.017276 2.090252 26 C 4.702432 8.717189 12.437714 6.551441 7.703852 27 C 4.977164 8.087458 11.095539 4.948538 6.753683 28 C 6.077530 9.996654 13.545172 7.479562 8.732919 29 C 6.294673 9.450585 12.318251 6.117537 7.903777 30 C 6.767082 10.331818 13.496295 7.297492 8.827142 31 C 8.191656 11.723316 14.757311 8.524146 10.067373 32 H 2.767174 2.330600 6.076445 3.305038 4.107711 33 H 3.271139 3.895881 7.443252 2.596912 2.072905 34 H 3.416379 2.313887 6.347248 3.356052 2.059650 35 H 4.384926 4.944292 6.934451 2.537802 5.198535 36 H 4.784365 3.888799 5.444045 3.110441 5.176052 37 H 3.821346 4.585816 7.064996 3.851770 5.940621 38 H 5.208334 4.606877 6.390251 0.977354 2.436900 39 H 6.469733 4.494320 4.497749 2.325148 3.851491 40 H 6.938204 2.570359 2.609892 5.841443 5.229009 41 H 8.360955 5.195102 2.599133 4.755742 5.453938 42 H 5.866891 3.475088 6.139307 4.881647 2.131621 43 H 2.446120 6.819312 11.113508 6.186135 6.699468 44 H 8.006081 6.396803 7.120190 4.610775 3.131544 45 H 4.433167 8.677546 12.667170 7.033003 7.910374 46 H 4.909702 7.483648 10.182683 4.049401 6.146687 47 H 6.775564 10.845060 14.532598 8.508733 9.613642 48 H 7.118543 9.938496 12.445942 6.288336 8.242868 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613534 10.717269 12.703940 0.000000 10 C 3.235762 2.974539 4.501497 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053844 1.562113 12 C 3.587865 2.428953 3.609079 10.453277 1.547258 13 C 4.676125 3.424840 4.416671 11.841372 1.535096 14 C 3.026079 5.383556 7.029982 10.099532 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317742 4.702917 12.939642 2.577686 17 C 5.504704 3.703665 4.731847 12.236859 2.548754 18 C 1.377609 5.989352 7.754169 6.865816 4.444595 19 C 6.855669 5.240287 5.255602 14.236375 3.867901 20 C 6.839788 4.733214 5.278860 13.589988 3.844840 21 C 6.058012 2.198941 1.324467 12.296018 3.606674 22 C 2.315168 6.471075 7.940667 7.774630 4.816460 23 C 7.399789 5.388326 5.502386 14.509190 4.332998 24 C 2.454815 6.710208 8.605053 5.395752 5.557417 25 C 6.398054 1.323694 1.353544 11.752176 4.127460 26 C 3.746092 7.844251 9.621053 4.833156 6.830094 27 C 2.830748 6.577599 8.655483 4.833741 5.641668 28 C 4.880647 8.714317 10.557649 3.511186 7.934382 29 C 4.216400 7.588745 9.681997 3.511445 6.933099 30 C 5.073935 8.604463 10.590372 2.591977 7.984433 31 C 6.468497 9.740348 11.731556 1.163402 9.303316 32 H 3.329301 4.966698 6.102422 10.940441 2.143387 33 H 2.968553 2.734478 4.159905 9.480720 2.160943 34 H 4.072874 3.303541 3.919839 11.137316 2.194399 35 H 2.799424 5.293259 7.178471 9.319611 2.833946 36 H 4.064481 5.510464 6.986896 11.066665 2.768327 37 H 3.257141 6.387247 7.988576 10.134787 3.502390 38 H 3.792950 1.917717 4.052222 9.744493 1.934181 39 H 5.279603 3.545943 4.959974 11.538157 2.710545 40 H 7.586468 6.078221 5.814305 15.074075 4.730549 41 H 7.581754 5.306502 5.862132 14.000332 4.714281 42 H 6.411563 3.228129 2.153178 12.902091 4.016855 43 H 3.359286 7.332858 8.684278 7.746507 5.836390 44 H 7.099371 2.103222 2.150446 11.912060 4.961052 45 H 4.111187 8.215454 9.827805 5.633539 7.108102 46 H 2.449407 5.889191 8.048969 5.652403 4.881301 47 H 5.847216 9.637157 11.398195 3.494347 8.904598 48 H 4.844645 7.766263 9.923143 3.495020 7.271947 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914940 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534014 3.634286 6.129013 5.439127 22 C 3.914234 4.585989 6.197326 4.757815 2.438784 23 C 5.074083 5.089171 2.798010 5.178732 6.532363 24 C 4.942830 5.583219 7.054539 5.333743 3.585139 25 C 5.644438 3.478967 4.239376 6.575078 6.147332 26 C 6.174328 6.689062 8.337980 6.625899 4.732209 27 C 5.223853 5.876644 7.086714 5.359241 4.123781 28 C 7.366350 7.826494 9.445894 7.698005 5.979923 29 C 6.586738 7.141864 8.356907 6.633954 5.509479 30 C 7.548961 8.030047 9.459904 7.706663 6.310243 31 C 8.923372 9.354429 10.760416 9.011870 7.720624 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133516 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733058 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626149 43 H 4.947982 5.465541 7.199421 5.796776 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835641 8.595066 6.947605 4.863984 46 H 4.570929 5.313070 6.256347 4.578566 3.716678 47 H 8.305854 8.711097 10.422611 8.681149 6.876338 48 H 7.049107 7.596007 8.616056 6.950657 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309095 6.827693 4.543819 4.997729 22 C 6.662659 7.301190 1.373789 8.015527 8.567308 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809787 1.470284 9.276029 9.177973 25 C 4.912267 4.342229 7.250696 5.585233 5.076678 26 C 9.127127 9.158302 2.511244 10.494078 10.524978 27 C 8.141446 7.607254 2.482764 9.440197 8.975481 28 C 10.326669 10.156571 3.780618 11.685542 11.535629 29 C 9.462914 8.776611 3.762793 10.744865 10.134661 30 C 10.483255 9.991353 4.273867 11.805502 11.364388 31 C 11.829934 11.210475 5.702423 13.137656 12.573664 32 H 2.737814 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492556 3.631938 5.471890 5.749149 34 H 2.893267 4.122094 4.798438 4.169409 5.116615 35 H 4.551064 3.846275 4.098308 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528228 4.636795 4.296988 5.490220 5.579937 38 H 4.022991 2.899961 4.938810 5.077769 4.220674 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803163 7.102586 4.405543 5.371467 43 H 7.581443 8.341010 2.220576 8.923357 9.593656 44 H 5.798573 4.892433 7.953257 6.368207 5.533492 45 H 9.240316 9.540970 2.745890 10.611594 10.883452 46 H 7.391821 6.661249 2.670875 8.643319 8.014904 47 H 11.250924 11.180278 4.655776 12.619515 12.558971 48 H 9.811092 8.868360 4.630102 11.037165 10.191606 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078016 8.854793 0.000000 24 C 7.823420 2.538618 9.812044 0.000000 25 C 2.090996 7.662945 5.632886 7.946842 0.000000 26 C 8.830218 3.025627 11.106178 1.403779 9.024776 27 C 8.032884 3.778119 9.783956 1.403216 7.807837 28 C 9.876285 4.409610 12.213749 2.425955 9.857719 29 C 9.167457 4.960032 11.019391 2.426837 8.751984 30 C 10.034469 5.219198 12.180158 2.803776 9.737857 31 C 11.263327 6.624126 13.451902 4.232350 10.817666 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824889 6.132038 4.663786 3.871284 34 H 2.646806 4.614902 5.108098 6.065301 4.137732 35 H 6.410599 4.871282 5.727705 4.901454 6.527718 36 H 6.153626 5.781510 4.316252 6.398548 6.582296 37 H 7.009710 4.634066 5.932966 5.355656 7.593195 38 H 3.677151 5.671170 5.124530 5.635076 3.138959 39 H 4.687801 7.285974 3.372928 7.434843 4.276841 40 H 5.058135 8.515187 2.162733 9.989963 6.336335 41 H 5.779374 9.439990 2.145523 9.850651 5.539569 42 H 1.081145 6.945158 5.175757 8.213056 3.150613 43 H 7.614993 1.080595 9.826185 2.948846 8.471491 44 H 3.136743 8.480606 6.223371 8.508402 1.081491 45 H 8.948785 2.727887 11.342873 2.165832 9.369396 46 H 7.466771 4.044493 8.888309 2.147339 7.141262 47 H 10.706348 5.068261 13.198807 3.408811 10.746574 48 H 9.522125 5.902193 11.179473 3.409985 8.886842 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708982 5.019940 6.821909 6.254602 7.062819 34 H 7.066296 6.557766 8.293657 7.863611 8.651893 35 H 6.255004 4.669761 7.192708 5.859571 7.028236 36 H 7.706570 6.350929 8.763834 7.593387 8.719444 37 H 6.541226 5.516440 7.632899 6.771294 7.738047 38 H 6.935112 5.328784 7.797742 6.404081 7.570803 39 H 8.812847 7.053877 9.703377 8.130901 9.404706 40 H 11.149477 10.261836 12.389678 11.593949 12.599083 41 H 11.223919 9.516654 12.161604 10.598272 11.881848 42 H 9.152564 8.580220 10.278428 9.770504 10.565491 43 H 2.917210 4.325201 4.254246 5.325424 5.300693 44 H 9.583769 8.221611 10.304590 9.045269 10.061252 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382591 3.251914 0.000000 34 H 10.015060 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266258 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527048 1.776031 37 H 9.045692 2.473871 4.854809 4.877635 1.774132 38 H 8.740660 4.034336 2.600976 3.460925 3.492643 39 H 10.555183 4.319270 4.530194 4.581162 3.546192 40 H 13.957920 4.494147 6.149626 4.650797 6.438286 41 H 13.028277 5.806230 6.602098 6.116079 5.556462 42 H 11.840174 4.914938 3.580345 2.546721 6.846334 43 H 6.635010 5.143130 4.667246 5.397756 5.926851 44 H 11.044505 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844878 5.868234 7.052283 6.736084 46 H 4.596569 5.573801 4.582457 6.085471 3.783577 47 H 2.676179 8.956408 7.685768 9.113578 8.221472 48 H 2.676178 8.048917 6.775428 8.409898 6.060281 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412164 0.000000 40 H 4.931374 6.132862 6.056484 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300573 42 H 6.420189 7.187039 4.508454 5.357791 4.701602 43 H 6.815407 5.592376 6.667630 8.347282 9.354827 44 H 7.266328 8.338926 3.662992 4.661169 7.154560 45 H 8.031603 6.781845 7.433623 9.307538 11.178265 46 H 5.501245 4.870108 4.465387 6.052600 9.516714 47 H 9.757924 8.562278 8.810755 10.753820 13.285711 48 H 7.826636 7.162412 6.520298 8.117480 11.943696 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485516 7.610388 0.000000 44 H 5.807185 4.167815 9.291421 0.000000 45 H 11.654926 9.148967 2.249728 10.010131 0.000000 46 H 8.508152 8.074642 4.798812 7.531815 4.298448 47 H 13.207330 11.061426 4.700635 11.198997 2.451513 48 H 10.550421 10.211827 6.348173 9.065319 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113708030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000248 -0.000003170 -0.000002067 2 9 0.000000350 -0.000002344 -0.000000658 3 9 -0.000000040 0.000001434 -0.000000173 4 8 -0.000000216 0.000001492 0.000000621 5 7 0.000000283 -0.000001097 0.000002523 6 7 -0.000000122 -0.000000368 -0.000001138 7 7 -0.000000351 0.000000452 0.000003894 8 7 -0.000000226 -0.000000889 0.000005065 9 7 -0.000000246 0.000002454 -0.000000051 10 6 0.000000159 0.000000168 0.000000118 11 6 0.000000250 -0.000000456 -0.000001517 12 6 0.000000125 -0.000001312 0.000001320 13 6 0.000000064 0.000000438 -0.000000018 14 6 0.000000001 0.000001100 -0.000002853 15 6 0.000000403 -0.000000912 -0.000001890 16 6 0.000000016 -0.000000807 -0.000000358 17 6 -0.000000430 0.000002006 0.000000131 18 6 0.000000134 -0.000001071 -0.000001842 19 6 -0.000000022 -0.000000490 -0.000000551 20 6 -0.000000282 0.000002320 0.000000363 21 6 0.000000055 -0.000001871 0.000004006 22 6 0.000000480 -0.000002849 -0.000001771 23 6 -0.000000179 0.000001100 -0.000000257 24 6 0.000000108 -0.000000433 -0.000001237 25 6 -0.000000015 0.000000011 0.000005214 26 6 0.000000225 -0.000001347 -0.000001281 27 6 -0.000000166 0.000001209 -0.000000675 28 6 0.000000144 -0.000000637 -0.000000980 29 6 -0.000000296 0.000001985 -0.000000414 30 6 -0.000000029 0.000001076 -0.000000603 31 6 -0.000000300 0.000001780 -0.000000222 32 1 0.000000220 -0.000001351 -0.000002138 33 1 0.000000064 -0.000001515 0.000001423 34 1 0.000000250 -0.000002512 0.000000884 35 1 -0.000000168 0.000002063 -0.000002435 36 1 -0.000000095 0.000001569 -0.000002927 37 1 0.000000056 0.000000731 -0.000004113 38 1 -0.000000258 0.000001519 0.000001833 39 1 -0.000000365 0.000002945 0.000000688 40 1 0.000000217 -0.000001459 -0.000000806 41 1 -0.000000437 0.000003560 0.000000572 42 1 0.000000147 -0.000003088 0.000003590 43 1 0.000000630 -0.000003821 -0.000001933 44 1 -0.000000395 0.000001183 0.000006108 45 1 0.000000362 -0.000002690 -0.000001610 46 1 -0.000000175 0.000001959 -0.000000617 47 1 0.000000208 -0.000001357 -0.000001100 48 1 -0.000000390 0.000003289 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000067 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -5.46D-11 DEPred=-7.65D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 1.29D-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 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.17342852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13548 0.86452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.402095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562755 2 9 0 -3.569173 -1.142500 1.732031 3 9 0 -7.010385 -1.112127 -1.438022 4 8 0 -0.873536 0.290047 -1.258587 5 7 0 -2.130543 2.040722 0.730537 6 7 0 1.550232 -1.017786 0.229943 7 7 0 -1.823193 2.743057 -0.382410 8 7 0 -3.484562 3.761612 0.750825 9 7 0 8.660744 0.930151 -1.670597 10 6 0 -1.561269 -0.209900 -0.138847 11 6 0 -0.886744 -1.562354 0.256225 12 6 0 -1.438020 0.801599 1.025494 13 6 0 -3.038200 -0.457646 -0.476214 14 6 0 -0.805341 -2.513846 -0.940638 15 6 0 0.478388 -1.383437 0.866271 16 6 0 -3.968976 -0.907364 0.461950 17 6 0 -3.519365 -0.242661 -1.770084 18 6 0 2.652129 -0.968651 1.055301 19 6 0 -5.304184 -1.134720 0.170924 20 6 0 -4.851021 -0.456756 -2.113534 21 6 0 -3.121956 2.659740 1.390050 22 6 0 2.404189 -1.316185 2.361074 23 6 0 -5.722445 -0.899761 -1.130601 24 6 0 3.948812 -0.565556 0.491508 25 6 0 -2.665485 3.762671 -0.326762 26 6 0 5.113885 -0.523095 1.273426 27 6 0 4.033616 -0.211618 -0.863686 28 6 0 6.325799 -0.139702 0.723536 29 6 0 5.240584 0.173407 -1.425467 30 6 0 6.396672 0.211812 -0.633143 31 6 0 7.644507 0.607712 -1.204979 32 1 0 -1.527094 -2.012026 1.021017 33 1 0 -0.380010 1.026581 1.182295 34 1 0 -1.859182 0.401378 1.947531 35 1 0 -0.152176 -2.100710 -1.710643 36 1 0 -1.796864 -2.678091 -1.370172 37 1 0 -0.403992 -3.479861 -0.623410 38 1 0 -1.072145 1.245324 -1.315340 39 1 0 -2.815612 0.095409 -2.522219 40 1 0 -5.989095 -1.482390 0.935036 41 1 0 -5.210909 -0.286374 -3.121920 42 1 0 -3.535358 2.283121 2.315324 43 1 0 3.087301 -1.361177 3.197147 44 1 0 -2.679772 4.528946 -1.089809 45 1 0 5.081122 -0.792722 2.323746 46 1 0 3.135061 -0.242864 -1.469294 47 1 0 7.219529 -0.111085 1.337590 48 1 0 5.294158 0.445174 -2.474376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611101 4.273458 6.297555 0.000000 5 N 5.076032 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811774 7 N 5.930796 4.755718 6.548565 2.772506 1.351440 8 N 7.156597 5.002023 6.401235 4.786121 2.189804 9 N 9.352697 12.862528 15.805355 9.564621 11.110837 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081975 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660013 19 C 6.536682 2.333962 2.345280 4.868686 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661238 21 C 5.959385 3.843694 6.111043 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140565 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141177 5.200955 6.618790 25 C 7.072928 5.395922 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437718 6.551451 7.703871 27 C 4.977163 8.087440 11.095528 4.948510 6.753625 28 C 6.077531 9.996656 13.545174 7.479566 8.732927 29 C 6.294672 9.450567 12.318238 6.117509 7.903717 30 C 6.767082 10.331809 13.496289 7.297481 8.827114 31 C 8.191656 11.723305 14.757304 8.524133 10.067341 32 H 2.767173 2.330601 6.076443 3.305038 4.107711 33 H 3.271153 3.895880 7.443252 2.596912 2.072905 34 H 3.416392 2.313886 6.347248 3.356052 2.059650 35 H 4.384921 4.944293 6.934453 2.537801 5.198534 36 H 4.784360 3.888802 5.444047 3.110439 5.176052 37 H 3.821336 4.585817 7.064996 3.851769 5.940621 38 H 5.208343 4.606877 6.390251 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866905 3.475090 6.139309 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186141 6.699476 44 H 8.006095 6.396805 7.120194 4.610774 3.131544 45 H 4.433168 8.677562 12.667180 7.033026 7.910426 46 H 4.909699 7.483621 10.182665 4.049350 6.146593 47 H 6.775565 10.845068 14.532603 8.508745 9.613670 48 H 7.118542 9.938471 12.445922 6.288295 8.242781 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717229 12.703893 0.000000 10 C 3.235757 2.974539 4.501497 10.398823 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587857 2.428953 3.609079 10.453252 1.547258 13 C 4.676122 3.424841 4.416672 11.841360 1.535096 14 C 3.026083 5.383555 7.029982 10.099540 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702919 12.939631 2.577687 17 C 5.504702 3.703666 4.731849 12.236847 2.548754 18 C 1.377609 5.989348 7.754164 6.865815 4.444593 19 C 6.855667 5.240289 5.255604 14.236365 3.867901 20 C 6.839787 4.733216 5.278863 13.589978 3.844840 21 C 6.058002 2.198941 1.324467 12.295977 3.606675 22 C 2.315168 6.471082 7.940674 7.774630 4.816464 23 C 7.399787 5.388328 5.502389 14.509180 4.332998 24 C 2.454814 6.710194 8.605038 5.395752 5.557412 25 C 6.398044 1.323694 1.353544 11.752129 4.127460 26 C 3.746092 7.844272 9.621077 4.833156 6.830102 27 C 2.830747 6.577534 8.655415 4.833741 5.641643 28 C 4.880646 8.714326 10.557659 3.511186 7.934385 29 C 4.216399 7.588677 9.681923 3.511445 6.933075 30 C 5.073934 8.604433 10.590337 2.591977 7.984422 31 C 6.468495 9.740312 11.731514 1.163402 9.303303 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968542 2.734478 4.159905 9.480692 2.160943 34 H 4.072866 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510463 6.986896 11.066672 2.768327 37 H 3.257148 6.387246 7.988576 10.134804 3.502389 38 H 3.792944 1.917716 4.052221 9.744469 1.934181 39 H 5.279601 3.545943 4.959975 11.538145 2.710545 40 H 7.586466 6.078223 5.814307 15.074065 4.730549 41 H 7.581753 5.306504 5.862134 14.000322 4.714281 42 H 6.411554 3.228129 2.153177 12.902054 4.016856 43 H 3.359286 7.332866 8.684287 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912009 4.961052 45 H 4.111186 8.215509 9.827868 5.633539 7.108123 46 H 2.449406 5.889085 8.048861 5.652403 4.881259 47 H 5.847215 9.637186 11.398230 3.494347 8.904609 48 H 4.844644 7.766163 9.923034 3.495020 7.271912 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129013 5.439127 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089172 2.798010 5.178733 6.532363 24 C 4.942830 5.583209 7.054535 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689077 8.337986 6.625889 4.732209 27 C 5.223852 5.876599 7.086695 5.359261 4.123780 28 C 7.366349 7.826501 9.445896 7.697999 5.979922 29 C 6.586737 7.141820 8.356888 6.633973 5.509477 30 C 7.548960 8.030027 9.459895 7.706669 6.310242 31 C 8.923371 9.354406 10.760405 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608330 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626149 43 H 4.947982 5.465547 7.199424 5.796772 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835681 8.595083 6.947584 4.863985 46 H 4.570928 5.312997 6.256316 4.578602 3.716676 47 H 8.305853 8.711117 10.422620 8.681136 6.876337 48 H 7.049106 7.595943 8.616027 6.950686 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827689 4.543821 4.997731 22 C 6.662660 7.301192 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250691 5.585236 5.076681 26 C 9.127132 9.158308 2.511244 10.494082 10.524983 27 C 8.141429 7.607236 2.482764 9.440183 8.975467 28 C 10.326671 10.156574 3.780619 11.685544 11.535632 29 C 9.462897 8.776593 3.762792 10.744850 10.134646 30 C 10.483247 9.991345 4.273867 11.805495 11.364381 31 C 11.829924 11.210465 5.702423 13.137647 12.573655 32 H 2.737813 3.858762 4.307634 3.969727 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893266 4.122094 4.798435 4.169408 5.116615 35 H 4.551066 3.846276 4.098308 5.569256 4.994402 36 H 3.348167 3.009694 5.347769 4.130165 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715133 4.803164 7.102582 4.405545 5.371468 43 H 7.581444 8.341013 2.220576 8.923358 9.593658 44 H 5.798575 4.892435 7.953253 6.368210 5.533494 45 H 9.240331 9.540985 2.745891 10.611606 10.883465 46 H 7.391794 6.661220 2.670874 8.643297 8.014880 47 H 11.250932 11.180286 4.655777 12.619522 12.558979 48 H 9.811067 8.868333 4.630101 11.037143 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078018 8.854794 0.000000 24 C 7.823406 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632888 7.946826 0.000000 26 C 8.830239 3.025628 11.106182 1.403779 9.024799 27 C 8.032823 3.778118 9.783942 1.403216 7.807767 28 C 9.876294 4.409611 12.213751 2.425955 9.857729 29 C 9.167392 4.960032 11.019376 2.426837 8.751909 30 C 10.034438 5.219198 12.180151 2.803776 9.737822 31 C 11.263291 6.624126 13.451893 4.232350 10.817623 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824896 6.132039 4.663774 3.871284 34 H 2.646806 4.614908 5.108098 6.065292 4.137732 35 H 6.410598 4.871279 5.727707 4.901456 6.527717 36 H 6.153628 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634060 5.932967 5.355662 7.593195 38 H 3.677150 5.671176 5.124530 5.635069 3.138958 39 H 4.687802 7.285977 3.372928 7.434841 4.276842 40 H 5.058138 8.515187 2.162733 9.989960 6.336338 41 H 5.779376 9.439992 2.145523 9.850649 5.539572 42 H 1.081145 6.945165 5.175759 8.213043 3.150613 43 H 7.615002 1.080595 9.826186 2.948847 8.471499 44 H 3.136743 8.480614 6.223374 8.508387 1.081491 45 H 8.948843 2.727889 11.342885 2.165832 9.369457 46 H 7.466674 4.044491 8.888287 2.147339 7.141150 47 H 10.706379 5.068263 13.198814 3.408811 10.746607 48 H 9.522031 5.902193 11.179451 3.409985 8.886729 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019887 6.821916 6.254550 7.062795 34 H 7.066310 6.557727 8.293663 7.863572 8.651875 35 H 6.254993 4.669782 7.192700 5.859590 7.028241 36 H 7.706561 6.350946 8.763828 7.593403 8.719448 37 H 6.541210 5.516477 7.632890 6.771330 7.738060 38 H 6.935127 5.328740 7.797749 6.404037 7.570784 39 H 8.812854 7.053859 9.703380 8.130882 9.404698 40 H 11.149481 10.261822 12.389679 11.593935 12.599076 41 H 11.223925 9.516641 12.161607 10.598257 11.881841 42 H 9.152585 8.580163 10.278437 9.770444 10.565463 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221536 10.304601 9.045188 10.061215 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382565 3.251914 0.000000 34 H 10.015039 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045707 2.473871 4.854808 4.877635 1.774132 38 H 8.740638 4.034336 2.600976 3.460925 3.492642 39 H 10.555172 4.319269 4.530194 4.581161 3.546193 40 H 13.957911 4.494147 6.149626 4.650796 6.438288 41 H 13.028268 5.806229 6.602098 6.116078 5.556464 42 H 11.840140 4.914940 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667254 5.397762 5.926848 44 H 11.044459 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868282 7.052321 6.736063 46 H 4.596569 5.573803 4.582372 6.085409 3.783618 47 H 2.676179 8.956407 7.685792 9.113597 8.221458 48 H 2.676178 8.048919 6.775356 8.409843 6.060311 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412164 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768563 2.498569 4.300573 42 H 6.420192 7.187041 4.508454 5.357792 4.701604 43 H 6.815404 5.592370 6.667636 8.347285 9.354827 44 H 7.266327 8.338926 3.662991 4.661169 7.154563 45 H 8.031584 6.781808 7.433659 9.307554 11.178276 46 H 5.501276 4.870171 4.465309 6.052568 9.516693 47 H 9.757912 8.562258 8.810775 10.753828 13.285717 48 H 7.826662 7.162464 6.520232 8.117450 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807188 4.167815 9.291430 0.000000 45 H 11.654938 9.149023 2.249732 10.010195 0.000000 46 H 8.508130 8.074554 4.798810 7.531697 4.298448 47 H 13.207337 11.061455 4.700638 11.199032 2.451514 48 H 10.550398 10.211740 6.348173 9.065196 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117803738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2784 1544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000450 -0.000003161 -0.000002049 2 9 0.000000323 -0.000002325 -0.000000762 3 9 -0.000000166 0.000001418 -0.000000217 4 8 -0.000000194 0.000001511 0.000000624 5 7 -0.000000109 -0.000000970 0.000002950 6 7 0.000000046 -0.000000259 -0.000001371 7 7 -0.000000142 0.000000351 0.000003760 8 7 -0.000000138 -0.000001156 0.000005382 9 7 -0.000000250 0.000002441 -0.000000042 10 6 -0.000000036 0.000000130 0.000000051 11 6 0.000000144 -0.000000437 -0.000001656 12 6 0.000000117 -0.000001350 0.000001306 13 6 -0.000000075 0.000000386 0.000000079 14 6 -0.000000022 0.000001109 -0.000002858 15 6 0.000000210 -0.000001008 -0.000001714 16 6 0.000000157 -0.000000750 -0.000000486 17 6 -0.000000254 0.000001990 0.000000344 18 6 0.000000212 -0.000001177 -0.000001500 19 6 0.000000080 -0.000000491 -0.000000475 20 6 -0.000000250 0.000002360 0.000000247 21 6 0.000000128 -0.000001896 0.000003841 22 6 0.000000387 -0.000002812 -0.000001853 23 6 -0.000000168 0.000001071 -0.000000118 24 6 0.000000081 -0.000000446 -0.000001183 25 6 -0.000000146 0.000000223 0.000005046 26 6 0.000000222 -0.000001344 -0.000001245 27 6 -0.000000125 0.000001215 -0.000000735 28 6 0.000000144 -0.000000582 -0.000001075 29 6 -0.000000147 0.000001980 -0.000000417 30 6 -0.000000060 0.000001068 -0.000000608 31 6 -0.000000343 0.000001782 -0.000000211 32 1 0.000000233 -0.000001351 -0.000002127 33 1 0.000000130 -0.000001507 0.000001431 34 1 0.000000277 -0.000002504 0.000000867 35 1 -0.000000163 0.000002065 -0.000002435 36 1 -0.000000074 0.000001576 -0.000002911 37 1 0.000000069 0.000000722 -0.000004101 38 1 -0.000000248 0.000001518 0.000001822 39 1 -0.000000390 0.000002947 0.000000654 40 1 0.000000202 -0.000001457 -0.000000823 41 1 -0.000000459 0.000003566 0.000000537 42 1 0.000000238 -0.000003028 0.000003415 43 1 0.000000554 -0.000003814 -0.000002008 44 1 -0.000000381 0.000001202 0.000006078 45 1 0.000000356 -0.000002642 -0.000001616 46 1 -0.000000219 0.000001917 -0.000000649 47 1 0.000000192 -0.000001326 -0.000001087 48 1 -0.000000398 0.000003247 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 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 0.000000022 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= 2.05D-11 DEPred=-3.40D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 1.06D-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 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.88867023D-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: 0.72816 0.27184 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 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 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0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24692 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 -0.00000 -0.00000 -3.02710 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-0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00001 0.00000 -0.00001 -3.11766 D90 0.02429 -0.00000 -0.00001 0.00000 -0.00001 0.02428 D91 0.02307 -0.00000 -0.00001 0.00000 -0.00001 0.02306 D92 -3.11817 -0.00000 -0.00001 0.00000 -0.00001 -3.11818 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.287994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714664 2.562758 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112135 -1.438038 4 8 0 -0.873534 0.290060 -1.258578 5 7 0 -2.130555 2.040722 0.730548 6 7 0 1.550234 -1.017782 0.229942 7 7 0 -1.823201 2.743064 -0.382394 8 7 0 -3.484582 3.761606 0.750835 9 7 0 8.660753 0.930119 -1.670609 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886742 -1.562347 0.256227 12 6 0 -1.438029 0.801601 1.025503 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513837 -0.940638 15 6 0 0.478390 -1.383428 0.866272 16 6 0 -3.968976 -0.907370 0.461944 17 6 0 -3.519361 -0.242653 -1.770086 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851016 -0.456752 -2.113540 21 6 0 -3.121975 2.659733 1.390057 22 6 0 2.404191 -1.316170 2.361075 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665498 3.762674 -0.326746 26 6 0 5.113886 -0.523079 1.273427 27 6 0 4.033624 -0.211639 -0.863694 28 6 0 6.325801 -0.139694 0.723534 29 6 0 5.240593 0.173378 -1.425478 30 6 0 6.396679 0.211796 -0.633150 31 6 0 7.644515 0.607688 -1.204989 32 1 0 -1.527091 -2.012022 1.021018 33 1 0 -0.380020 1.026586 1.182309 34 1 0 -1.859193 0.401375 1.947537 35 1 0 -0.152173 -2.100697 -1.710643 36 1 0 -1.796859 -2.678084 -1.370172 37 1 0 -0.403985 -3.479851 -0.623412 38 1 0 -1.072145 1.245336 -1.315327 39 1 0 -2.815607 0.095423 -2.522216 40 1 0 -5.989094 -1.482407 0.935022 41 1 0 -5.210901 -0.286366 -3.121926 42 1 0 -3.535381 2.283107 2.315327 43 1 0 3.087303 -1.361159 3.197148 44 1 0 -2.679783 4.528953 -1.089789 45 1 0 5.081120 -0.792689 2.323751 46 1 0 3.135070 -0.242896 -1.469305 47 1 0 7.219530 -0.111066 1.337590 48 1 0 5.294170 0.445127 -2.474391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811784 7 N 5.930785 4.755721 6.548569 2.772507 1.351440 8 N 7.156590 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862538 15.805355 9.564627 11.110866 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919233 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200954 6.618805 25 C 7.072918 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551446 7.703877 27 C 4.977163 8.087449 11.095528 4.948519 6.753654 28 C 6.077530 9.996662 13.545173 7.479565 8.732939 29 C 6.294673 9.450577 12.318239 6.117518 7.903749 30 C 6.767082 10.331818 13.496289 7.297485 8.827138 31 C 8.191656 11.723315 14.757304 8.524138 10.067368 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271142 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934446 2.537803 5.198535 36 H 4.784363 3.888793 5.444041 3.110443 5.176051 37 H 3.821342 4.585812 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186134 6.699475 44 H 8.006084 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677564 12.667179 7.033017 7.910421 46 H 4.909700 7.483631 10.182666 4.049365 6.146631 47 H 6.775565 10.845073 14.532603 8.508741 9.613677 48 H 7.118542 9.938482 12.445923 6.288309 8.242822 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613533 10.717256 12.703931 0.000000 10 C 3.235760 2.974540 4.501496 10.398832 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453274 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939638 2.577686 17 C 5.504701 3.703667 4.731844 12.236849 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855668 5.240292 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589978 3.844841 21 C 6.058013 2.198941 1.324467 12.296013 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710204 8.605055 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752162 4.127460 26 C 3.746092 7.844273 9.621085 4.833156 6.830102 27 C 2.830747 6.577561 8.655449 4.833741 5.641653 28 C 4.880646 8.714333 10.557675 3.511186 7.934388 29 C 4.216399 7.588709 9.681962 3.511445 6.933085 30 C 5.073935 8.604453 10.590367 2.591977 7.984429 31 C 6.468496 9.740336 11.731549 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480719 2.160943 34 H 4.072878 3.303540 3.919839 11.137317 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257141 6.387247 7.988575 10.134788 3.502390 38 H 3.792945 1.917716 4.052220 9.744481 1.934181 39 H 5.279600 3.545943 4.959969 11.538146 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862128 14.000320 4.714281 42 H 6.411566 3.228129 2.153178 12.902091 4.016854 43 H 3.359286 7.332859 8.684287 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912041 4.961052 45 H 4.111186 8.215498 9.827863 5.633539 7.108119 46 H 2.449407 5.889124 8.048904 5.652403 4.881274 47 H 5.847215 9.637187 11.398240 3.494347 8.904609 48 H 4.844644 7.766205 9.923084 3.495020 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583222 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689083 8.337987 6.625888 4.732209 27 C 5.223852 5.876623 7.086701 5.359251 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141846 8.356895 6.633962 5.509478 30 C 7.548959 8.030046 9.459899 7.706662 6.310242 31 C 8.923371 9.354427 10.760410 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835679 8.595080 6.947586 4.863984 46 H 4.570928 5.313029 6.256325 4.578588 3.716677 47 H 8.305853 8.711124 10.422620 8.681135 6.876337 48 H 7.049106 7.595975 8.616036 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662663 7.301191 1.373790 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250696 5.585238 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975467 28 C 10.326674 10.156572 3.780619 11.685547 11.535630 29 C 9.462904 8.776596 3.762792 10.744854 10.134647 30 C 10.483252 9.991346 4.273867 11.805499 11.364380 31 C 11.829931 11.210466 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569250 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803157 7.102595 4.405539 5.371460 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892434 7.953256 6.368213 5.533495 45 H 9.240331 9.540980 2.745890 10.611607 10.883461 46 H 7.391802 6.661226 2.670874 8.643302 8.014883 47 H 11.250934 11.180284 4.655777 12.619524 12.558976 48 H 9.811075 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823424 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632889 7.946839 0.000000 26 C 8.830250 3.025628 11.106182 1.403779 9.024802 27 C 8.032855 3.778118 9.783944 1.403215 7.807798 28 C 9.876311 4.409610 12.213751 2.425955 9.857739 29 C 9.167429 4.960032 11.019378 2.426836 8.751945 30 C 10.034467 5.219198 12.180152 2.803776 9.737847 31 C 11.263324 6.624126 13.451894 4.232350 10.817653 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663790 3.871283 34 H 2.646806 4.614912 5.108097 6.065307 4.137732 35 H 6.410597 4.871280 5.727701 4.901451 6.527717 36 H 6.153624 5.781508 4.316248 6.398546 6.582296 37 H 7.009709 4.634062 5.932964 5.355654 7.593195 38 H 3.677149 5.671169 5.124532 5.635070 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175751 8.213063 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471494 44 H 3.136743 8.480608 6.223377 8.508397 1.081491 45 H 8.948841 2.727888 11.342884 2.165832 9.369447 46 H 7.466714 4.044491 8.888290 2.147339 7.141192 47 H 10.706391 5.068263 13.198813 3.408811 10.746611 48 H 9.522077 5.902193 11.179454 3.409985 8.886777 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019918 6.821929 6.254583 7.062819 34 H 7.066320 6.557751 8.293676 7.863598 8.651896 35 H 6.254993 4.669771 7.192698 5.859579 7.028234 36 H 7.706559 6.350937 8.763825 7.593393 8.719442 37 H 6.541208 5.516459 7.632885 6.771311 7.738048 38 H 6.935123 5.328755 7.797748 6.404053 7.570793 39 H 8.812850 7.053861 9.703377 8.130884 9.404697 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223921 9.516640 12.161603 10.598256 11.881838 42 H 9.152599 8.580196 10.278457 9.770481 10.565494 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221567 10.304608 9.045224 10.061238 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382591 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438281 41 H 13.028266 5.806233 6.602098 6.116077 5.556460 42 H 11.840175 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397766 5.926849 44 H 11.044488 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844876 5.868278 7.052323 6.736065 46 H 4.596569 5.573802 4.582412 6.085438 3.783602 47 H 2.676179 8.956407 7.685800 9.113607 8.221457 48 H 2.676178 8.048918 6.775395 8.409873 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412166 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592372 6.667628 8.347282 9.354833 44 H 7.266329 8.338926 3.662991 4.661167 7.154567 45 H 8.031586 6.781813 7.433647 9.307547 11.178278 46 H 5.501263 4.870146 4.465334 6.052574 9.516698 47 H 9.757911 8.562255 8.810770 10.753823 13.285720 48 H 7.826649 7.162440 6.520256 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807188 4.167815 9.291423 0.000000 45 H 11.654933 9.149026 2.249730 10.010182 0.000000 46 H 8.508131 8.074593 4.798810 7.531739 4.298448 47 H 13.207333 11.061471 4.700637 11.199033 2.451514 48 H 10.550398 10.211785 6.348173 9.065246 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114677856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2516 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000505 -0.000003117 -0.000002148 2 9 0.000000295 -0.000002324 -0.000000758 3 9 -0.000000154 0.000001411 -0.000000208 4 8 -0.000000211 0.000001452 0.000000575 5 7 0.000000109 -0.000001124 0.000002967 6 7 0.000000138 -0.000000179 -0.000001411 7 7 -0.000000215 0.000000379 0.000003736 8 7 0.000000022 -0.000001087 0.000005143 9 7 -0.000000300 0.000002443 -0.000000022 10 6 -0.000000001 0.000000043 0.000000110 11 6 0.000000082 -0.000000352 -0.000001698 12 6 0.000000104 -0.000001361 0.000001317 13 6 -0.000000022 0.000000443 -0.000000036 14 6 -0.000000026 0.000001080 -0.000002855 15 6 0.000000131 -0.000001143 -0.000001582 16 6 0.000000079 -0.000000801 -0.000000349 17 6 -0.000000267 0.000001982 0.000000316 18 6 0.000000216 -0.000001242 -0.000001361 19 6 0.000000075 -0.000000483 -0.000000498 20 6 -0.000000311 0.000002339 0.000000289 21 6 0.000000030 -0.000001812 0.000003819 22 6 0.000000413 -0.000002811 -0.000001875 23 6 -0.000000106 0.000001117 -0.000000164 24 6 0.000000098 -0.000000443 -0.000001149 25 6 -0.000000340 0.000000304 0.000005233 26 6 0.000000230 -0.000001356 -0.000001286 27 6 -0.000000124 0.000001237 -0.000000764 28 6 0.000000087 -0.000000639 -0.000000951 29 6 -0.000000251 0.000001975 -0.000000469 30 6 -0.000000100 0.000001057 -0.000000565 31 6 -0.000000163 0.000001826 -0.000000293 32 1 0.000000249 -0.000001348 -0.000002135 33 1 0.000000139 -0.000001488 0.000001437 34 1 0.000000261 -0.000002514 0.000000903 35 1 -0.000000147 0.000002080 -0.000002455 36 1 -0.000000085 0.000001576 -0.000002911 37 1 0.000000071 0.000000721 -0.000004100 38 1 -0.000000268 0.000001560 0.000001801 39 1 -0.000000368 0.000002944 0.000000644 40 1 0.000000208 -0.000001455 -0.000000816 41 1 -0.000000445 0.000003568 0.000000539 42 1 0.000000233 -0.000003053 0.000003475 43 1 0.000000511 -0.000003804 -0.000002048 44 1 -0.000000369 0.000001162 0.000006096 45 1 0.000000384 -0.000002643 -0.000001619 46 1 -0.000000208 0.000001934 -0.000000652 47 1 0.000000202 -0.000001331 -0.000001090 48 1 -0.000000392 0.000003276 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000020 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= 1.82D-12 DEPred=-4.29D-12 R=-4.24D-01 Trust test=-4.24D-01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.98351155D-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: 0.63104 0.36896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 2.07393 0.00000 -0.00000 -0.00000 -0.00000 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D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.561618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714675 2.562756 2 9 0 -3.569174 -1.142505 1.732028 3 9 0 -7.010382 -1.112130 -1.438028 4 8 0 -0.873535 0.290053 -1.258584 5 7 0 -2.130548 2.040722 0.730542 6 7 0 1.550233 -1.017784 0.229942 7 7 0 -1.823197 2.743060 -0.382403 8 7 0 -3.484569 3.761610 0.750831 9 7 0 8.660748 0.930138 -1.670601 10 6 0 -1.561270 -0.209898 -0.138845 11 6 0 -0.886743 -1.562351 0.256225 12 6 0 -1.438024 0.801599 1.025498 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805339 -2.513842 -0.940639 15 6 0 0.478388 -1.383434 0.866270 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519364 -0.242657 -1.770085 18 6 0 2.652130 -0.968648 1.055300 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851020 -0.456754 -2.113536 21 6 0 -3.121964 2.659737 1.390054 22 6 0 2.404189 -1.316179 2.361074 23 6 0 -5.722444 -0.899762 -1.130605 24 6 0 3.948813 -0.565556 0.491506 25 6 0 -2.665490 3.762672 -0.326754 26 6 0 5.113885 -0.523085 1.273427 27 6 0 4.033620 -0.211630 -0.863690 28 6 0 6.325799 -0.139695 0.723536 29 6 0 5.240589 0.173391 -1.425473 30 6 0 6.396675 0.211805 -0.633146 31 6 0 7.644511 0.607702 -1.204983 32 1 0 -1.527093 -2.012025 1.021017 33 1 0 -0.380014 1.026582 1.182300 34 1 0 -1.859186 0.401376 1.947533 35 1 0 -0.152175 -2.100704 -1.710644 36 1 0 -1.796862 -2.678087 -1.370174 37 1 0 -0.403990 -3.479856 -0.623412 38 1 0 -1.072146 1.245329 -1.315334 39 1 0 -2.815610 0.095415 -2.522218 40 1 0 -5.989094 -1.482397 0.935030 41 1 0 -5.210906 -0.286369 -3.121922 42 1 0 -3.535367 2.283114 2.315326 43 1 0 3.087302 -1.361171 3.197147 44 1 0 -2.679777 4.528949 -1.089799 45 1 0 5.081119 -0.792701 2.323750 46 1 0 3.135066 -0.242884 -1.469300 47 1 0 7.219528 -0.111070 1.337592 48 1 0 5.294165 0.445147 -2.474384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076028 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811778 7 N 5.930791 4.755719 6.548567 2.772506 1.351440 8 N 7.156594 5.002024 6.401234 4.786121 2.189804 9 N 9.352697 12.862532 15.805356 9.564624 11.110849 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081972 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980051 4.400988 5.660016 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959382 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141177 5.200955 6.618796 25 C 7.072924 5.395924 6.623950 4.017275 2.090252 26 C 4.702433 8.717196 12.437718 6.551448 7.703871 27 C 4.977163 8.087445 11.095529 4.948515 6.753639 28 C 6.077531 9.996658 13.545173 7.479565 8.732930 29 C 6.294672 9.450572 12.318239 6.117514 7.903732 30 C 6.767082 10.331812 13.496290 7.297483 8.827124 31 C 8.191656 11.723309 14.757304 8.524135 10.067352 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271149 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888799 5.444045 3.110440 5.176052 37 H 3.821339 4.585815 7.064995 3.851770 5.940621 38 H 5.208339 4.606878 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186138 6.699475 44 H 8.006090 6.396806 7.120195 4.610774 3.131544 45 H 4.433168 8.677561 12.667179 7.033021 7.910420 46 H 4.909700 7.483626 10.182667 4.049360 6.146614 47 H 6.775565 10.845069 14.532603 8.508743 9.613669 48 H 7.118542 9.938477 12.445924 6.288303 8.242801 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613533 10.717240 12.703909 0.000000 10 C 3.235759 2.974539 4.501497 10.398827 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587860 2.428952 3.609079 10.453261 1.547258 13 C 4.676123 3.424842 4.416672 11.841363 1.535096 14 C 3.026081 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702919 12.939634 2.577686 17 C 5.504702 3.703667 4.731847 12.236849 2.548755 18 C 1.377609 5.989349 7.754167 6.865815 4.444594 19 C 6.855668 5.240290 5.255604 14.236368 3.867901 20 C 6.839787 4.733217 5.278861 13.589979 3.844840 21 C 6.058006 2.198941 1.324467 12.295992 3.606674 22 C 2.315168 6.471080 7.940674 7.774630 4.816463 23 C 7.399787 5.388329 5.502388 14.509181 4.332998 24 C 2.454815 6.710198 8.605045 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752143 4.127460 26 C 3.746092 7.844270 9.621077 4.833156 6.830101 27 C 2.830747 6.577548 8.655431 4.833741 5.641648 28 C 4.880646 8.714327 10.557663 3.511186 7.934386 29 C 4.216399 7.588693 9.681942 3.511445 6.933080 30 C 5.073935 8.604441 10.590349 2.591977 7.984426 31 C 6.468496 9.740322 11.731529 1.163402 9.303306 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968547 2.734478 4.159905 9.480703 2.160943 34 H 4.072871 3.303541 3.919839 11.137303 2.194398 35 H 2.799425 5.293258 7.178470 9.319615 2.833946 36 H 4.064483 5.510464 6.986896 11.066668 2.768327 37 H 3.257146 6.387246 7.988576 10.134798 3.502390 38 H 3.792945 1.917716 4.052221 9.744474 1.934181 39 H 5.279601 3.545943 4.959973 11.538146 2.710545 40 H 7.586466 6.078225 5.814308 15.074068 4.730549 41 H 7.581752 5.306504 5.862132 14.000322 4.714281 42 H 6.411559 3.228129 2.153178 12.902069 4.016855 43 H 3.359286 7.332863 8.684286 7.746507 5.836393 44 H 7.099363 2.103221 2.150446 11.912022 4.961052 45 H 4.111186 8.215500 9.827861 5.633539 7.108120 46 H 2.449407 5.889107 8.048884 5.652403 4.881268 47 H 5.847215 9.637183 11.398229 3.494347 8.904608 48 H 4.844644 7.766184 9.923059 3.495020 7.271919 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583214 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337986 6.625890 4.732209 27 C 5.223852 5.876611 7.086699 5.359256 4.123780 28 C 7.366349 7.826503 9.445897 7.697999 5.979922 29 C 6.586737 7.141832 8.356892 6.633968 5.509478 30 C 7.548960 8.030035 9.459897 7.706667 6.310242 31 C 8.923371 9.354414 10.760407 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835677 8.595080 6.947586 4.863984 46 H 4.570928 5.313014 6.256321 4.578594 3.716676 47 H 8.305853 8.711117 10.422619 8.681137 6.876337 48 H 7.049106 7.595959 8.616032 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827692 4.543820 4.997729 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177971 25 C 4.912270 4.342230 7.250693 5.585237 5.076681 26 C 9.127132 9.158307 2.511244 10.494083 10.524982 27 C 8.141432 7.607239 2.482764 9.440185 8.975468 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462901 8.776595 3.762792 10.744852 10.134647 30 C 10.483249 9.991346 4.273867 11.805497 11.364381 31 C 11.829927 11.210466 5.702423 13.137649 12.573655 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749149 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102586 4.405543 5.371465 43 H 7.581445 8.341013 2.220576 8.923360 9.593658 44 H 5.798576 4.892435 7.953254 6.368211 5.533495 45 H 9.240329 9.540982 2.745890 10.611605 10.883462 46 H 7.391798 6.661225 2.670874 8.643300 8.014883 47 H 11.250932 11.180285 4.655777 12.619522 12.558977 48 H 9.811072 8.868337 4.630101 11.037147 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823413 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632889 7.946831 0.000000 26 C 8.830241 3.025628 11.106182 1.403779 9.024798 27 C 8.032838 3.778118 9.783944 1.403216 7.807782 28 C 9.876299 4.409611 12.213750 2.425955 9.857731 29 C 9.167409 4.960032 11.019378 2.426836 8.751926 30 C 10.034450 5.219198 12.180152 2.803776 9.737832 31 C 11.263305 6.624126 13.451894 4.232350 10.817636 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824895 6.132038 4.663780 3.871284 34 H 2.646806 4.614909 5.108097 6.065297 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316252 6.398549 6.582296 37 H 7.009710 4.634061 5.932966 5.355659 7.593195 38 H 3.677149 5.671173 5.124531 5.635070 3.138957 39 H 4.687800 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515189 2.162733 9.989961 6.336339 41 H 5.779373 9.439991 2.145523 9.850649 5.539571 42 H 1.081145 6.945167 5.175756 8.213050 3.150613 43 H 7.615002 1.080595 9.826187 2.948847 8.471497 44 H 3.136743 8.480611 6.223375 8.508391 1.081491 45 H 8.948837 2.727889 11.342884 2.165832 9.369448 46 H 7.466695 4.044491 8.888290 2.147339 7.141173 47 H 10.706380 5.068263 13.198813 3.408811 10.746605 48 H 9.522054 5.902193 11.179454 3.409985 8.886754 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709001 5.019902 6.821920 6.254565 7.062805 34 H 7.066312 6.557738 8.293667 7.863584 8.651884 35 H 6.254994 4.669776 7.192700 5.859585 7.028239 36 H 7.706561 6.350941 8.763828 7.593398 8.719446 37 H 6.541211 5.516468 7.632890 6.771321 7.738055 38 H 6.935124 5.328748 7.797748 6.404045 7.570788 39 H 8.812852 7.053861 9.703379 8.130884 9.404698 40 H 11.149481 10.261825 12.389680 11.593938 12.599079 41 H 11.223923 9.516642 12.161605 10.598258 11.881841 42 H 9.152588 8.580179 10.278443 9.770461 10.565475 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583791 8.221552 10.304601 9.045206 10.061224 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382575 3.251913 0.000000 34 H 10.015048 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740643 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319270 4.530194 4.581161 3.546193 40 H 13.957914 4.494147 6.149626 4.650796 6.438286 41 H 13.028268 5.806231 6.602098 6.116078 5.556463 42 H 11.840154 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667252 5.397763 5.926848 44 H 11.044472 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868277 7.052319 6.736065 46 H 4.596569 5.573802 4.582392 6.085424 3.783609 47 H 2.676179 8.956407 7.685792 9.113599 8.221459 48 H 2.676178 8.048918 6.775375 8.409858 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701603 43 H 6.815405 5.592371 6.667633 8.347284 9.354829 44 H 7.266328 8.338926 3.662991 4.661169 7.154565 45 H 8.031586 6.781813 7.433651 9.307551 11.178276 46 H 5.501269 4.870157 4.465324 6.052573 9.516696 47 H 9.757913 8.562259 8.810771 10.753826 13.285718 48 H 7.826655 7.162452 6.520245 8.117454 11.943679 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807188 4.167815 9.291427 0.000000 45 H 11.654935 9.149019 2.249731 10.010184 0.000000 46 H 8.508132 8.074574 4.798810 7.531720 4.298448 47 H 13.207335 11.061458 4.700637 11.199028 2.451514 48 H 10.550400 10.211762 6.348173 9.065222 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116335746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2854 1673. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000503 -0.000003114 -0.000002131 2 9 0.000000323 -0.000002332 -0.000000740 3 9 -0.000000094 0.000001419 -0.000000193 4 8 -0.000000194 0.000001459 0.000000603 5 7 0.000000217 -0.000001187 0.000002818 6 7 0.000000098 -0.000000234 -0.000001443 7 7 -0.000000185 0.000000456 0.000003702 8 7 0.000000047 -0.000001087 0.000005038 9 7 -0.000000241 0.000002448 -0.000000049 10 6 0.000000067 0.000000101 0.000000048 11 6 0.000000151 -0.000000396 -0.000001674 12 6 0.000000121 -0.000001366 0.000001304 13 6 0.000000043 0.000000446 0.000000026 14 6 -0.000000024 0.000001085 -0.000002851 15 6 0.000000112 -0.000001078 -0.000001588 16 6 0.000000044 -0.000000822 -0.000000288 17 6 -0.000000382 0.000001999 0.000000175 18 6 0.000000249 -0.000001205 -0.000001335 19 6 0.000000021 -0.000000486 -0.000000551 20 6 -0.000000304 0.000002329 0.000000339 21 6 -0.000000111 -0.000001680 0.000003884 22 6 0.000000377 -0.000002815 -0.000001894 23 6 -0.000000126 0.000001110 -0.000000214 24 6 0.000000091 -0.000000444 -0.000001162 25 6 -0.000000355 0.000000209 0.000005363 26 6 0.000000251 -0.000001335 -0.000001290 27 6 -0.000000117 0.000001229 -0.000000754 28 6 0.000000105 -0.000000603 -0.000001050 29 6 -0.000000160 0.000001978 -0.000000433 30 6 -0.000000025 0.000001065 -0.000000578 31 6 -0.000000382 0.000001766 -0.000000196 32 1 0.000000222 -0.000001352 -0.000002121 33 1 0.000000137 -0.000001494 0.000001433 34 1 0.000000238 -0.000002528 0.000000924 35 1 -0.000000149 0.000002082 -0.000002454 36 1 -0.000000095 0.000001576 -0.000002916 37 1 0.000000069 0.000000727 -0.000004100 38 1 -0.000000270 0.000001562 0.000001823 39 1 -0.000000363 0.000002952 0.000000666 40 1 0.000000217 -0.000001461 -0.000000811 41 1 -0.000000434 0.000003568 0.000000565 42 1 0.000000206 -0.000003098 0.000003528 43 1 0.000000524 -0.000003806 -0.000002042 44 1 -0.000000356 0.000001146 0.000006106 45 1 0.000000367 -0.000002637 -0.000001616 46 1 -0.000000217 0.000001925 -0.000000658 47 1 0.000000181 -0.000001328 -0.000001096 48 1 -0.000000398 0.000003253 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001646 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 0.000000035 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.59D-11 DEPred=-1.56D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.31357776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42747 0.57253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.085361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714666 2.562758 2 9 0 -3.569176 -1.142510 1.732026 3 9 0 -7.010379 -1.112133 -1.438036 4 8 0 -0.873535 0.290057 -1.258579 5 7 0 -2.130553 2.040722 0.730546 6 7 0 1.550234 -1.017783 0.229943 7 7 0 -1.823198 2.743063 -0.382396 8 7 0 -3.484577 3.761607 0.750833 9 7 0 8.660751 0.930125 -1.670608 10 6 0 -1.561270 -0.209896 -0.138842 11 6 0 -0.886742 -1.562349 0.256226 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940638 15 6 0 0.478389 -1.383430 0.866272 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519362 -0.242654 -1.770085 18 6 0 2.652131 -0.968644 1.055300 19 6 0 -5.304183 -1.134729 0.170915 20 6 0 -4.851017 -0.456753 -2.113539 21 6 0 -3.121972 2.659734 1.390055 22 6 0 2.404190 -1.316172 2.361075 23 6 0 -5.722442 -0.899765 -1.130610 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665494 3.762674 -0.326749 26 6 0 5.113886 -0.523082 1.273427 27 6 0 4.033622 -0.211636 -0.863693 28 6 0 6.325801 -0.139695 0.723534 29 6 0 5.240591 0.173383 -1.425477 30 6 0 6.396677 0.211799 -0.633149 31 6 0 7.644513 0.607692 -1.204988 32 1 0 -1.527092 -2.012023 1.021018 33 1 0 -0.380018 1.026584 1.182307 34 1 0 -1.859192 0.401375 1.947536 35 1 0 -0.152174 -2.100699 -1.710643 36 1 0 -1.796860 -2.678085 -1.370172 37 1 0 -0.403986 -3.479853 -0.623412 38 1 0 -1.072145 1.245334 -1.315328 39 1 0 -2.815608 0.095421 -2.522216 40 1 0 -5.989094 -1.482404 0.935023 41 1 0 -5.210902 -0.286366 -3.121925 42 1 0 -3.535379 2.283109 2.315325 43 1 0 3.087303 -1.361162 3.197148 44 1 0 -2.679779 4.528952 -1.089792 45 1 0 5.081120 -0.792694 2.323750 46 1 0 3.135068 -0.242891 -1.469303 47 1 0 7.219530 -0.111068 1.337590 48 1 0 5.294168 0.445134 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273459 6.297556 0.000000 5 N 5.076025 3.633946 6.201286 2.932838 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811782 7 N 5.930786 4.755722 6.548569 2.772507 1.351440 8 N 7.156591 5.002026 6.401232 4.786120 2.189804 9 N 9.352697 12.862536 15.805355 9.564625 11.110860 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260418 9.980051 4.400987 5.660019 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959380 3.843696 6.111039 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200954 6.618802 25 C 7.072919 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551447 7.703876 27 C 4.977163 8.087448 11.095528 4.948517 6.753648 28 C 6.077531 9.996662 13.545173 7.479565 8.732937 29 C 6.294672 9.450576 12.318238 6.117516 7.903743 30 C 6.767082 10.331817 13.496289 7.297484 8.827133 31 C 8.191656 11.723314 14.757303 8.524137 10.067362 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271143 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347246 3.356052 2.059650 35 H 4.384924 4.944289 6.934447 2.537802 5.198534 36 H 4.784363 3.888794 5.444042 3.110442 5.176051 37 H 3.821342 4.585813 7.064994 3.851770 5.940621 38 H 5.208335 4.606878 6.390253 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866903 3.475090 6.139301 4.881645 2.131622 43 H 2.446120 6.819318 11.113511 6.186135 6.699474 44 H 8.006085 6.396809 7.120198 4.610773 3.131544 45 H 4.433168 8.677565 12.667180 7.033018 7.910422 46 H 4.909700 7.483629 10.182665 4.049363 6.146625 47 H 6.775565 10.845073 14.532603 8.508742 9.613675 48 H 7.118542 9.938480 12.445922 6.288306 8.242814 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717249 12.703923 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587865 2.428952 3.609079 10.453270 1.547258 13 C 4.676124 3.424843 4.416671 11.841365 1.535096 14 C 3.026080 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317747 4.702919 12.939637 2.577687 17 C 5.504701 3.703668 4.731844 12.236848 2.548755 18 C 1.377609 5.989350 7.754171 6.865815 4.444595 19 C 6.855668 5.240293 5.255604 14.236369 3.867901 20 C 6.839786 4.733218 5.278858 13.589977 3.844841 21 C 6.058012 2.198941 1.324467 12.296006 3.606674 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502386 14.509181 4.332998 24 C 2.454815 6.710201 8.605052 5.395752 5.557416 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844271 9.621083 4.833156 6.830102 27 C 2.830747 6.577555 8.655442 4.833741 5.641651 28 C 4.880646 8.714331 10.557671 3.511186 7.934387 29 C 4.216399 7.588702 9.681955 3.511444 6.933083 30 C 5.073935 8.604448 10.590361 2.591976 7.984428 31 C 6.468496 9.740330 11.731542 1.163402 9.303309 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480714 2.160943 34 H 4.072876 3.303541 3.919839 11.137313 2.194398 35 H 2.799424 5.293259 7.178469 9.319611 2.833946 36 H 4.064481 5.510466 6.986894 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134791 3.502390 38 H 3.792945 1.917716 4.052219 9.744478 1.934181 39 H 5.279600 3.545943 4.959969 11.538145 2.710545 40 H 7.586467 6.078228 5.814309 15.074070 4.730549 41 H 7.581751 5.306505 5.862128 14.000319 4.714281 42 H 6.411565 3.228129 2.153178 12.902085 4.016854 43 H 3.359285 7.332859 8.684286 7.746507 5.836392 44 H 7.099364 2.103221 2.150446 11.912032 4.961053 45 H 4.111186 8.215498 9.827864 5.633539 7.108119 46 H 2.449407 5.889117 8.048896 5.652403 4.881271 47 H 5.847215 9.637185 11.398237 3.494347 8.904609 48 H 4.844644 7.766196 9.923075 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583219 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689082 8.337987 6.625889 4.732209 27 C 5.223852 5.876619 7.086700 5.359252 4.123780 28 C 7.366349 7.826509 9.445897 7.697997 5.979922 29 C 6.586737 7.141842 8.356893 6.633964 5.509478 30 C 7.548959 8.030043 9.459898 7.706664 6.310242 31 C 8.923371 9.354423 10.760409 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236819 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943553 6.408208 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835679 8.595080 6.947586 4.863984 46 H 4.570928 5.313024 6.256323 4.578590 3.716676 47 H 8.305853 8.711123 10.422619 8.681135 6.876337 48 H 7.049106 7.595970 8.616034 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309091 6.827698 4.543820 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177970 25 C 4.912272 4.342230 7.250694 5.585239 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141434 7.607238 2.482764 9.440186 8.975467 28 C 10.326674 10.156572 3.780619 11.685546 11.535630 29 C 9.462903 8.776595 3.762792 10.744853 10.134646 30 C 10.483251 9.991345 4.273867 11.805498 11.364380 31 C 11.829929 11.210465 5.702423 13.137651 12.573654 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492557 3.631941 5.471890 5.749149 34 H 2.893265 4.122092 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569251 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296987 5.490217 5.579937 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102593 4.405540 5.371460 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798579 4.892435 7.953254 6.368215 5.533496 45 H 9.240331 9.540981 2.745890 10.611607 10.883461 46 H 7.391800 6.661224 2.670874 8.643301 8.014882 47 H 11.250934 11.180284 4.655777 12.619524 12.558976 48 H 9.811074 8.868337 4.630101 11.037148 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823421 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946835 0.000000 26 C 8.830248 3.025628 11.106182 1.403779 9.024800 27 C 8.032850 3.778118 9.783943 1.403216 7.807791 28 C 9.876308 4.409611 12.213750 2.425955 9.857736 29 C 9.167422 4.960032 11.019378 2.426836 8.751937 30 C 10.034462 5.219198 12.180151 2.803776 9.737841 31 C 11.263318 6.624126 13.451894 4.232350 10.817646 32 H 4.950268 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663787 3.871284 34 H 2.646807 4.614912 5.108096 6.065305 4.137732 35 H 6.410597 4.871280 5.727702 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634062 5.932965 5.355656 7.593195 38 H 3.677148 5.671169 5.124532 5.635070 3.138957 39 H 4.687796 7.285974 3.372928 7.434838 4.276839 40 H 5.058137 8.515191 2.162733 9.989963 6.336342 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175751 8.213060 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471494 44 H 3.136743 8.480607 6.223378 8.508394 1.081491 45 H 8.948842 2.727889 11.342884 2.165832 9.369448 46 H 7.466708 4.044491 8.888289 2.147339 7.141184 47 H 10.706389 5.068263 13.198813 3.408811 10.746609 48 H 9.522069 5.902193 11.179453 3.409985 8.886768 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394508 33 H 5.709006 5.019913 6.821927 6.254577 7.062815 34 H 7.066319 6.557747 8.293675 7.863594 8.651893 35 H 6.254993 4.669773 7.192698 5.859581 7.028236 36 H 7.706560 6.350938 8.763826 7.593395 8.719443 37 H 6.541208 5.516462 7.632886 6.771314 7.738050 38 H 6.935123 5.328752 7.797747 6.404050 7.570791 39 H 8.812850 7.053860 9.703377 8.130883 9.404696 40 H 11.149484 10.261826 12.389682 11.593939 12.599081 41 H 11.223921 9.516640 12.161603 10.598256 11.881838 42 H 9.152597 8.580191 10.278455 9.770475 10.565489 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583791 8.221560 10.304604 9.045216 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382586 3.251911 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492644 39 H 10.555171 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438282 41 H 13.028265 5.806233 6.602098 6.116076 5.556461 42 H 11.840169 4.914938 3.580347 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397766 5.926849 44 H 11.044481 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844877 5.868279 7.052324 6.736065 46 H 4.596569 5.573802 4.582405 6.085434 3.783604 47 H 2.676179 8.956407 7.685798 9.113606 8.221458 48 H 2.676178 8.048918 6.775389 8.409869 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931370 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357784 4.701600 43 H 6.815405 5.592372 6.667629 8.347282 9.354832 44 H 7.266329 8.338926 3.662990 4.661167 7.154569 45 H 8.031586 6.781813 7.433648 9.307548 11.178278 46 H 5.501265 4.870150 4.465330 6.052572 9.516697 47 H 9.757911 8.562256 8.810770 10.753824 13.285720 48 H 7.826651 7.162444 6.520251 8.117453 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807189 4.167815 9.291422 0.000000 45 H 11.654934 9.149026 2.249731 10.010182 0.000000 46 H 8.508130 8.074587 4.798810 7.531730 4.298448 47 H 13.207333 11.061469 4.700637 11.199030 2.451514 48 H 10.550398 10.211777 6.348173 9.065235 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114921378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003156 -0.000002087 2 9 0.000000303 -0.000002313 -0.000000788 3 9 -0.000000207 0.000001409 -0.000000225 4 8 -0.000000199 0.000001492 0.000000608 5 7 -0.000000121 -0.000000918 0.000003013 6 7 0.000000080 -0.000000248 -0.000001360 7 7 -0.000000156 0.000000300 0.000003756 8 7 -0.000000102 -0.000001171 0.000005362 9 7 -0.000000326 0.000002428 -0.000000009 10 6 -0.000000056 0.000000051 0.000000102 11 6 0.000000089 -0.000000372 -0.000001681 12 6 0.000000110 -0.000001350 0.000001321 13 6 -0.000000111 0.000000396 0.000000005 14 6 -0.000000024 0.000001099 -0.000002856 15 6 0.000000228 -0.000001047 -0.000001658 16 6 0.000000154 -0.000000755 -0.000000477 17 6 -0.000000179 0.000001978 0.000000432 18 6 0.000000181 -0.000001177 -0.000001522 19 6 0.000000111 -0.000000481 -0.000000470 20 6 -0.000000288 0.000002355 0.000000239 21 6 0.000000152 -0.000001973 0.000003868 22 6 0.000000403 -0.000002824 -0.000001852 23 6 -0.000000126 0.000001084 -0.000000094 24 6 0.000000093 -0.000000442 -0.000001177 25 6 -0.000000181 0.000000281 0.000005049 26 6 0.000000191 -0.000001358 -0.000001282 27 6 -0.000000120 0.000001226 -0.000000739 28 6 0.000000113 -0.000000623 -0.000000963 29 6 -0.000000264 0.000001970 -0.000000456 30 6 -0.000000146 0.000001048 -0.000000563 31 6 -0.000000100 0.000001848 -0.000000319 32 1 0.000000257 -0.000001353 -0.000002135 33 1 0.000000118 -0.000001493 0.000001436 34 1 0.000000283 -0.000002491 0.000000859 35 1 -0.000000161 0.000002065 -0.000002440 36 1 -0.000000068 0.000001576 -0.000002906 37 1 0.000000071 0.000000721 -0.000004106 38 1 -0.000000243 0.000001541 0.000001790 39 1 -0.000000389 0.000002938 0.000000645 40 1 0.000000203 -0.000001454 -0.000000822 41 1 -0.000000460 0.000003570 0.000000516 42 1 0.000000260 -0.000003004 0.000003390 43 1 0.000000549 -0.000003815 -0.000001996 44 1 -0.000000380 0.000001214 0.000006057 45 1 0.000000386 -0.000002646 -0.000001609 46 1 -0.000000199 0.000001931 -0.000000642 47 1 0.000000216 -0.000001330 -0.000001084 48 1 -0.000000386 0.000003272 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000020 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= -4.09D-12 DEPred=-2.09D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.39673834D-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: 0.73585 0.26415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 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0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11766 0.00000 0.00000 -0.00000 -0.00000 -3.11766 D90 0.02429 0.00000 0.00000 -0.00000 0.00000 0.02429 D91 0.02306 0.00000 0.00000 -0.00000 -0.00000 0.02306 D92 -3.11818 0.00000 0.00000 -0.00000 0.00000 -3.11818 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D112 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.946426D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714669 2.562757 2 9 0 -3.569175 -1.142508 1.732026 3 9 0 -7.010381 -1.112132 -1.438033 4 8 0 -0.873535 0.290056 -1.258581 5 7 0 -2.130551 2.040722 0.730545 6 7 0 1.550234 -1.017783 0.229942 7 7 0 -1.823199 2.743061 -0.382399 8 7 0 -3.484575 3.761608 0.750832 9 7 0 8.660750 0.930129 -1.670605 10 6 0 -1.561270 -0.209896 -0.138843 11 6 0 -0.886742 -1.562349 0.256225 12 6 0 -1.438026 0.801600 1.025500 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805338 -2.513840 -0.940639 15 6 0 0.478389 -1.383431 0.866271 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519363 -0.242655 -1.770085 18 6 0 2.652130 -0.968645 1.055300 19 6 0 -5.304183 -1.134727 0.170917 20 6 0 -4.851018 -0.456753 -2.113538 21 6 0 -3.121969 2.659735 1.390055 22 6 0 2.404190 -1.316175 2.361074 23 6 0 -5.722443 -0.899764 -1.130608 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665494 3.762673 -0.326751 26 6 0 5.113886 -0.523082 1.273427 27 6 0 4.033622 -0.211634 -0.863692 28 6 0 6.325800 -0.139695 0.723535 29 6 0 5.240591 0.173385 -1.425475 30 6 0 6.396677 0.211801 -0.633148 31 6 0 7.644513 0.607695 -1.204986 32 1 0 -1.527092 -2.012024 1.021017 33 1 0 -0.380016 1.026584 1.182304 34 1 0 -1.859189 0.401375 1.947535 35 1 0 -0.152174 -2.100701 -1.710643 36 1 0 -1.796861 -2.678086 -1.370173 37 1 0 -0.403987 -3.479854 -0.623412 38 1 0 -1.072145 1.245333 -1.315331 39 1 0 -2.815609 0.095419 -2.522217 40 1 0 -5.989094 -1.482401 0.935026 41 1 0 -5.210904 -0.286368 -3.121924 42 1 0 -3.535374 2.283111 2.315326 43 1 0 3.087302 -1.361165 3.197148 44 1 0 -2.679779 4.528950 -1.089795 45 1 0 5.081119 -0.792696 2.323751 46 1 0 3.135068 -0.242889 -1.469302 47 1 0 7.219529 -0.111069 1.337591 48 1 0 5.294167 0.445138 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076026 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130623 4.811781 7 N 5.930788 4.755720 6.548568 2.772506 1.351440 8 N 7.156592 5.002025 6.401232 4.786120 2.189804 9 N 9.352697 12.862535 15.805356 9.564625 11.110856 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400987 5.660018 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843695 6.111040 4.205486 1.342028 22 C 1.711999 6.008906 10.154259 5.140561 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141177 5.200955 6.618800 25 C 7.072921 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717198 12.437718 6.551447 7.703874 27 C 4.977163 8.087447 11.095529 4.948517 6.753646 28 C 6.077530 9.996660 13.545173 7.479565 8.732934 29 C 6.294672 9.450574 12.318239 6.117516 7.903740 30 C 6.767082 10.331815 13.496289 7.297484 8.827130 31 C 8.191656 11.723312 14.757304 8.524137 10.067359 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271145 3.895880 7.443252 2.596913 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944290 6.934449 2.537802 5.198534 36 H 4.784362 3.888796 5.444043 3.110442 5.176051 37 H 3.821341 4.585814 7.064994 3.851770 5.940621 38 H 5.208337 4.606878 6.390253 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475090 6.139304 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186136 6.699475 44 H 8.006087 6.396807 7.120196 4.610774 3.131544 45 H 4.433168 8.677563 12.667179 7.033019 7.910421 46 H 4.909700 7.483628 10.182666 4.049362 6.146622 47 H 6.775565 10.845071 14.532603 8.508742 9.613673 48 H 7.118542 9.938479 12.445924 6.288305 8.242810 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613533 10.717247 12.703919 0.000000 10 C 3.235759 2.974539 4.501496 10.398829 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587863 2.428952 3.609079 10.453267 1.547258 13 C 4.676123 3.424842 4.416671 11.841364 1.535096 14 C 3.026080 5.383557 7.029981 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317745 4.702918 12.939636 2.577687 17 C 5.504702 3.703667 4.731845 12.236849 2.548755 18 C 1.377609 5.989350 7.754170 6.865815 4.444594 19 C 6.855668 5.240291 5.255604 14.236369 3.867901 20 C 6.839786 4.733217 5.278859 13.589978 3.844841 21 C 6.058010 2.198941 1.324467 12.296002 3.606674 22 C 2.315168 6.471078 7.940674 7.774630 4.816463 23 C 7.399787 5.388330 5.502386 14.509181 4.332998 24 C 2.454815 6.710200 8.605049 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752151 4.127460 26 C 3.746092 7.844271 9.621081 4.833156 6.830102 27 C 2.830747 6.577554 8.655439 4.833741 5.641651 28 C 4.880646 8.714330 10.557668 3.511186 7.934387 29 C 4.216399 7.588700 9.681951 3.511445 6.933082 30 C 5.073935 8.604447 10.590357 2.591977 7.984427 31 C 6.468496 9.740328 11.731538 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480710 2.160943 34 H 4.072874 3.303541 3.919839 11.137309 2.194398 35 H 2.799424 5.293259 7.178469 9.319612 2.833946 36 H 4.064482 5.510465 6.986895 11.066666 2.768327 37 H 3.257144 6.387247 7.988575 10.134793 3.502390 38 H 3.792945 1.917716 4.052220 9.744477 1.934181 39 H 5.279601 3.545943 4.959971 11.538146 2.710545 40 H 7.586467 6.078226 5.814308 15.074069 4.730549 41 H 7.581752 5.306504 5.862130 14.000321 4.714281 42 H 6.411562 3.228129 2.153178 12.902079 4.016854 43 H 3.359286 7.332861 8.684286 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912031 4.961052 45 H 4.111186 8.215499 9.827862 5.633539 7.108119 46 H 2.449407 5.889115 8.048893 5.652403 4.881270 47 H 5.847215 9.637185 11.398234 3.494347 8.904608 48 H 4.844644 7.766194 9.923070 3.495020 7.271922 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583217 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689080 8.337986 6.625889 4.732209 27 C 5.223852 5.876616 7.086700 5.359254 4.123780 28 C 7.366349 7.826507 9.445897 7.697997 5.979922 29 C 6.586737 7.141838 8.356893 6.633965 5.509478 30 C 7.548960 8.030040 9.459898 7.706665 6.310242 31 C 8.923371 9.354420 10.760409 9.011872 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626152 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835678 8.595080 6.947586 4.863984 46 H 4.570928 5.313021 6.256323 4.578591 3.716676 47 H 8.305853 8.711121 10.422619 8.681136 6.876337 48 H 7.049106 7.595966 8.616034 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827696 4.543820 4.997727 22 C 6.662662 7.301191 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177970 25 C 4.912270 4.342230 7.250694 5.585237 5.076680 26 C 9.127133 9.158307 2.511244 10.494083 10.524981 27 C 8.141434 7.607239 2.482764 9.440186 8.975468 28 C 10.326673 10.156573 3.780619 11.685546 11.535630 29 C 9.462902 8.776595 3.762792 10.744853 10.134647 30 C 10.483250 9.991346 4.273867 11.805498 11.364381 31 C 11.829929 11.210466 5.702423 13.137650 12.573655 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803159 7.102590 4.405541 5.371463 43 H 7.581446 8.341012 2.220576 8.923361 9.593658 44 H 5.798577 4.892434 7.953254 6.368212 5.533495 45 H 9.240330 9.540981 2.745890 10.611606 10.883462 46 H 7.391800 6.661225 2.670874 8.643301 8.014883 47 H 11.250933 11.180284 4.655777 12.619523 12.558976 48 H 9.811073 8.868337 4.630101 11.037148 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823418 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632889 7.946835 0.000000 26 C 8.830245 3.025628 11.106182 1.403779 9.024800 27 C 8.032846 3.778118 9.783944 1.403216 7.807789 28 C 9.876305 4.409611 12.213750 2.425955 9.857735 29 C 9.167418 4.960032 11.019378 2.426836 8.751934 30 C 10.034458 5.219198 12.180152 2.803776 9.737839 31 C 11.263314 6.624126 13.451894 4.232350 10.817644 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663785 3.871284 34 H 2.646806 4.614910 5.108097 6.065302 4.137732 35 H 6.410598 4.871279 5.727703 4.901453 6.527717 36 H 6.153625 5.781508 4.316250 6.398548 6.582296 37 H 7.009709 4.634061 5.932965 5.355657 7.593195 38 H 3.677149 5.671171 5.124532 5.635070 3.138957 39 H 4.687798 7.285975 3.372928 7.434839 4.276840 40 H 5.058137 8.515190 2.162733 9.989962 6.336340 41 H 5.779371 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945169 5.175754 8.213056 3.150613 43 H 7.615003 1.080595 9.826188 2.948847 8.471496 44 H 3.136743 8.480609 6.223376 8.508394 1.081491 45 H 8.948839 2.727889 11.342884 2.165832 9.369448 46 H 7.466704 4.044491 8.888290 2.147339 7.141181 47 H 10.706385 5.068263 13.198813 3.408811 10.746608 48 H 9.522064 5.902193 11.179454 3.409985 8.886764 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709004 5.019909 6.821924 6.254573 7.062812 34 H 7.066316 6.557744 8.293671 7.863591 8.651889 35 H 6.254993 4.669774 7.192699 5.859582 7.028237 36 H 7.706560 6.350939 8.763827 7.593396 8.719444 37 H 6.541209 5.516463 7.632887 6.771316 7.738052 38 H 6.935124 5.328751 7.797748 6.404049 7.570790 39 H 8.812851 7.053861 9.703378 8.130884 9.404698 40 H 11.149483 10.261826 12.389681 11.593939 12.599080 41 H 11.223922 9.516641 12.161604 10.598257 11.881840 42 H 9.152593 8.580187 10.278450 9.770470 10.565484 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221558 10.304605 9.045214 10.061231 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382582 3.251912 0.000000 34 H 10.015054 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854808 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319271 4.530194 4.581160 3.546192 40 H 13.957915 4.494147 6.149626 4.650796 6.438284 41 H 13.028267 5.806232 6.602098 6.116077 5.556462 42 H 11.840164 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667252 5.397764 5.926849 44 H 11.044479 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868278 7.052321 6.736065 46 H 4.596569 5.573802 4.582401 6.085431 3.783606 47 H 2.676179 8.956407 7.685796 9.113603 8.221458 48 H 2.676178 8.048918 6.775384 8.409865 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357787 4.701601 43 H 6.815405 5.592372 6.667631 8.347283 9.354831 44 H 7.266328 8.338926 3.662991 4.661168 7.154566 45 H 8.031586 6.781813 7.433649 9.307549 11.178277 46 H 5.501266 4.870152 4.465328 6.052573 9.516697 47 H 9.757912 8.562257 8.810771 10.753825 13.285719 48 H 7.826652 7.162446 6.520250 8.117454 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610400 0.000000 44 H 5.807188 4.167815 9.291425 0.000000 45 H 11.654934 9.149022 2.249731 10.010183 0.000000 46 H 8.508131 8.074583 4.798810 7.531728 4.298448 47 H 13.207334 11.061464 4.700637 11.199031 2.451514 48 H 10.550399 10.211772 6.348173 9.065233 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115598037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000465 -0.000003109 -0.000002088 2 9 0.000000298 -0.000002351 -0.000000740 3 9 -0.000000147 0.000001401 -0.000000233 4 8 -0.000000198 0.000001494 0.000000605 5 7 -0.000000018 -0.000001035 0.000002959 6 7 0.000000081 -0.000000275 -0.000001377 7 7 -0.000000085 0.000000436 0.000003829 8 7 -0.000000120 -0.000001151 0.000005251 9 7 -0.000000310 0.000002381 -0.000000044 10 6 -0.000000017 0.000000075 0.000000093 11 6 0.000000107 -0.000000393 -0.000001682 12 6 0.000000105 -0.000001370 0.000001323 13 6 -0.000000046 0.000000425 0.000000009 14 6 -0.000000020 0.000001099 -0.000002857 15 6 0.000000185 -0.000001065 -0.000001664 16 6 0.000000109 -0.000000769 -0.000000441 17 6 -0.000000258 0.000002015 0.000000350 18 6 0.000000213 -0.000001211 -0.000001462 19 6 0.000000075 -0.000000518 -0.000000511 20 6 -0.000000284 0.000002363 0.000000276 21 6 0.000000022 -0.000001925 0.000003788 22 6 0.000000406 -0.000002782 -0.000001853 23 6 -0.000000137 0.000001089 -0.000000121 24 6 0.000000100 -0.000000434 -0.000001165 25 6 -0.000000192 0.000000281 0.000005134 26 6 0.000000193 -0.000001326 -0.000001280 27 6 -0.000000130 0.000001215 -0.000000723 28 6 0.000000109 -0.000000622 -0.000000957 29 6 -0.000000251 0.000001948 -0.000000476 30 6 -0.000000137 0.000001036 -0.000000554 31 6 -0.000000119 0.000001876 -0.000000293 32 1 0.000000247 -0.000001353 -0.000002132 33 1 0.000000127 -0.000001495 0.000001442 34 1 0.000000269 -0.000002507 0.000000868 35 1 -0.000000160 0.000002073 -0.000002442 36 1 -0.000000077 0.000001572 -0.000002909 37 1 0.000000074 0.000000722 -0.000004105 38 1 -0.000000253 0.000001537 0.000001819 39 1 -0.000000380 0.000002962 0.000000656 40 1 0.000000209 -0.000001471 -0.000000827 41 1 -0.000000451 0.000003578 0.000000534 42 1 0.000000220 -0.000003048 0.000003421 43 1 0.000000534 -0.000003801 -0.000002018 44 1 -0.000000365 0.000001202 0.000006087 45 1 0.000000381 -0.000002627 -0.000001613 46 1 -0.000000206 0.000001926 -0.000000649 47 1 0.000000211 -0.000001323 -0.000001093 48 1 -0.000000381 0.000003256 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000071 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 Trust test= 0.00D+00 RLast= 5.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.38822565D-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: 0.10349 0.89651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 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0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.504816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714663 2.562759 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112135 -1.438039 4 8 0 -0.873534 0.290059 -1.258578 5 7 0 -2.130555 2.040722 0.730548 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823200 2.743063 -0.382394 8 7 0 -3.484580 3.761606 0.750834 9 7 0 8.660752 0.930121 -1.670611 10 6 0 -1.561270 -0.209895 -0.138841 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438029 0.801600 1.025503 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513838 -0.940637 15 6 0 0.478389 -1.383428 0.866273 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519361 -0.242654 -1.770086 18 6 0 2.652131 -0.968643 1.055301 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851015 -0.456753 -2.113540 21 6 0 -3.121975 2.659733 1.390056 22 6 0 2.404191 -1.316170 2.361076 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665496 3.762674 -0.326747 26 6 0 5.113887 -0.523082 1.273426 27 6 0 4.033622 -0.211635 -0.863693 28 6 0 6.325801 -0.139697 0.723533 29 6 0 5.240591 0.173382 -1.425477 30 6 0 6.396678 0.211797 -0.633151 31 6 0 7.644514 0.607689 -1.204990 32 1 0 -1.527091 -2.012023 1.021019 33 1 0 -0.380020 1.026585 1.182309 34 1 0 -1.859193 0.401375 1.947537 35 1 0 -0.152174 -2.100698 -1.710642 36 1 0 -1.796859 -2.678085 -1.370171 37 1 0 -0.403985 -3.479851 -0.623411 38 1 0 -1.072145 1.245335 -1.315327 39 1 0 -2.815607 0.095422 -2.522216 40 1 0 -5.989094 -1.482406 0.935021 41 1 0 -5.210900 -0.286366 -3.121927 42 1 0 -3.535382 2.283108 2.315325 43 1 0 3.087303 -1.361159 3.197149 44 1 0 -2.679781 4.528952 -1.089791 45 1 0 5.081121 -0.792694 2.323750 46 1 0 3.135068 -0.242890 -1.469303 47 1 0 7.219531 -0.111071 1.337588 48 1 0 5.294168 0.445133 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130622 4.811784 7 N 5.930785 4.755722 6.548569 2.772507 1.351440 8 N 7.156590 5.002026 6.401232 4.786119 2.189804 9 N 9.352697 12.862538 15.805354 9.564626 11.110864 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660020 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008908 10.154261 5.140558 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141176 5.200954 6.618804 25 C 7.072918 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717201 12.437718 6.551446 7.703878 27 C 4.977163 8.087449 11.095527 4.948517 6.753651 28 C 6.077531 9.996663 13.545173 7.479565 8.732940 29 C 6.294672 9.450577 12.318237 6.117516 7.903746 30 C 6.767082 10.331818 13.496288 7.297484 8.827136 31 C 8.191656 11.723315 14.757303 8.524137 10.067366 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934446 2.537803 5.198534 36 H 4.784363 3.888793 5.444041 3.110443 5.176051 37 H 3.821342 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866903 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819319 11.113512 6.186134 6.699474 44 H 8.006084 6.396809 7.120198 4.610774 3.131544 45 H 4.433168 8.677566 12.667180 7.033018 7.910424 46 H 4.909700 7.483630 10.182664 4.049362 6.146626 47 H 6.775565 10.845075 14.532603 8.508742 9.613678 48 H 7.118542 9.938481 12.445921 6.288306 8.242817 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613533 10.717253 12.703929 0.000000 10 C 3.235760 2.974540 4.501496 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453273 1.547258 13 C 4.676124 3.424843 4.416670 11.841365 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887168 6.495371 8.873519 2.558837 16 C 5.525188 4.317747 4.702918 12.939637 2.577686 17 C 5.504701 3.703668 4.731844 12.236848 2.548755 18 C 1.377609 5.989350 7.754172 6.865815 4.444595 19 C 6.855669 5.240293 5.255604 14.236369 3.867901 20 C 6.839785 4.733219 5.278857 13.589977 3.844840 21 C 6.058013 2.198941 1.324467 12.296011 3.606673 22 C 2.315168 6.471076 7.940675 7.774630 4.816462 23 C 7.399787 5.388332 5.502386 14.509181 4.332998 24 C 2.454815 6.710202 8.605054 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752158 4.127460 26 C 3.746092 7.844273 9.621086 4.833156 6.830103 27 C 2.830747 6.577557 8.655445 4.833741 5.641652 28 C 4.880646 8.714333 10.557675 3.511186 7.934388 29 C 4.216399 7.588704 9.681958 3.511445 6.933084 30 C 5.073935 8.604451 10.590365 2.591977 7.984429 31 C 6.468496 9.740333 11.731547 1.163402 9.303310 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480718 2.160943 34 H 4.072878 3.303541 3.919839 11.137316 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510467 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792945 1.917716 4.052220 9.744479 1.934181 39 H 5.279599 3.545943 4.959969 11.538144 2.710545 40 H 7.586467 6.078228 5.814308 15.074070 4.730549 41 H 7.581751 5.306506 5.862128 14.000318 4.714281 42 H 6.411566 3.228129 2.153178 12.902090 4.016853 43 H 3.359286 7.332858 8.684287 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912037 4.961053 45 H 4.111186 8.215500 9.827867 5.633539 7.108120 46 H 2.449407 5.889118 8.048897 5.652403 4.881272 47 H 5.847215 9.637188 11.398241 3.494347 8.904610 48 H 4.844644 7.766199 9.923078 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583221 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689084 8.337987 6.625888 4.732209 27 C 5.223852 5.876621 7.086700 5.359252 4.123780 28 C 7.366349 7.826512 9.445898 7.697996 5.979922 29 C 6.586737 7.141844 8.356893 6.633963 5.509478 30 C 7.548959 8.030046 9.459899 7.706662 6.310242 31 C 8.923371 9.354426 10.760409 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835681 8.595081 6.947585 4.863984 46 H 4.570928 5.313025 6.256323 4.578589 3.716676 47 H 8.305853 8.711125 10.422620 8.681134 6.876337 48 H 7.049106 7.595972 8.616034 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826212 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809783 1.470284 9.276029 9.177969 25 C 4.912271 4.342230 7.250695 5.585239 5.076680 26 C 9.127135 9.158306 2.511244 10.494085 10.524980 27 C 8.141435 7.607238 2.482764 9.440186 8.975466 28 C 10.326675 10.156572 3.780619 11.685547 11.535629 29 C 9.462903 8.776594 3.762792 10.744853 10.134645 30 C 10.483252 9.991345 4.273867 11.805498 11.364379 31 C 11.829930 11.210465 5.702423 13.137651 12.573653 32 H 2.737814 3.858765 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347768 4.130157 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715128 4.803156 7.102595 4.405539 5.371459 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798579 4.892435 7.953254 6.368214 5.533496 45 H 9.240332 9.540981 2.745890 10.611608 10.883461 46 H 7.391800 6.661223 2.670874 8.643300 8.014881 47 H 11.250935 11.180283 4.655777 12.619525 12.558975 48 H 9.811074 8.868336 4.630101 11.037147 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823423 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632890 7.946837 0.000000 26 C 8.830251 3.025628 11.106182 1.403779 9.024802 27 C 8.032852 3.778118 9.783943 1.403216 7.807793 28 C 9.876312 4.409611 12.213750 2.425955 9.857739 29 C 9.167425 4.960032 11.019377 2.426836 8.751940 30 C 10.034466 5.219198 12.180151 2.803776 9.737844 31 C 11.263323 6.624126 13.451893 4.232350 10.817650 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663790 3.871283 34 H 2.646806 4.614913 5.108097 6.065307 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153624 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355654 7.593195 38 H 3.677148 5.671168 5.124532 5.635069 3.138957 39 H 4.687795 7.285974 3.372928 7.434838 4.276839 40 H 5.058137 8.515192 2.162733 9.989963 6.336342 41 H 5.779369 9.439991 2.145523 9.850646 5.539570 42 H 1.081145 6.945172 5.175751 8.213063 3.150613 43 H 7.615004 1.080595 9.826189 2.948847 8.471493 44 H 3.136743 8.480607 6.223377 8.508395 1.081491 45 H 8.948845 2.727889 11.342884 2.165832 9.369450 46 H 7.466709 4.044491 8.888288 2.147339 7.141185 47 H 10.706393 5.068263 13.198814 3.408811 10.746612 48 H 9.522072 5.902193 11.179452 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709009 5.019915 6.821930 6.254580 7.062818 34 H 7.066321 6.557749 8.293677 7.863597 8.651896 35 H 6.254992 4.669772 7.192697 5.859580 7.028235 36 H 7.706559 6.350938 8.763825 7.593394 8.719442 37 H 6.541207 5.516460 7.632884 6.771312 7.738048 38 H 6.935123 5.328752 7.797748 6.404050 7.570791 39 H 8.812849 7.053858 9.703376 8.130882 9.404695 40 H 11.149485 10.261826 12.389683 11.593939 12.599081 41 H 11.223920 9.516638 12.161602 10.598254 11.881837 42 H 9.152601 8.580194 10.278459 9.770479 10.565493 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221561 10.304607 9.045218 10.061235 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382590 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740647 4.034336 2.600976 3.460924 3.492644 39 H 10.555171 4.319272 4.530194 4.581160 3.546191 40 H 13.957916 4.494148 6.149626 4.650796 6.438281 41 H 13.028264 5.806233 6.602098 6.116077 5.556459 42 H 11.840174 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397766 5.926849 44 H 11.044485 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844876 5.868281 7.052326 6.736064 46 H 4.596569 5.573802 4.582407 6.085435 3.783603 47 H 2.676179 8.956407 7.685801 9.113609 8.221457 48 H 2.676178 8.048917 6.775392 8.409871 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667627 8.347281 9.354834 44 H 7.266330 8.338926 3.662991 4.661168 7.154568 45 H 8.031585 6.781811 7.433648 9.307547 11.178280 46 H 5.501264 4.870149 4.465329 6.052571 9.516697 47 H 9.757910 8.562254 8.810771 10.753823 13.285721 48 H 7.826650 7.162442 6.520252 8.117452 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610404 0.000000 44 H 5.807189 4.167815 9.291421 0.000000 45 H 11.654933 9.149030 2.249731 10.010184 0.000000 46 H 8.508128 8.074589 4.798810 7.531732 4.298448 47 H 13.207332 11.061474 4.700637 11.199033 2.451514 48 H 10.550396 10.211781 6.348173 9.065238 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114770829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000003127 -0.000002133 2 9 0.000000334 -0.000002332 -0.000000684 3 9 -0.000000107 0.000001426 -0.000000193 4 8 -0.000000195 0.000001462 0.000000580 5 7 0.000000072 -0.000001105 0.000002955 6 7 0.000000101 -0.000000204 -0.000001416 7 7 -0.000000183 0.000000417 0.000003662 8 7 -0.000000014 -0.000001121 0.000005231 9 7 -0.000000332 0.000002431 -0.000000003 10 6 0.000000032 0.000000074 0.000000103 11 6 0.000000105 -0.000000374 -0.000001707 12 6 0.000000131 -0.000001406 0.000001311 13 6 0.000000023 0.000000445 0.000000002 14 6 -0.000000021 0.000001090 -0.000002854 15 6 0.000000127 -0.000001099 -0.000001605 16 6 0.000000025 -0.000000797 -0.000000414 17 6 -0.000000316 0.000001989 0.000000254 18 6 0.000000238 -0.000001225 -0.000001358 19 6 0.000000033 -0.000000477 -0.000000537 20 6 -0.000000313 0.000002329 0.000000312 21 6 -0.000000009 -0.000001750 0.000003839 22 6 0.000000399 -0.000002815 -0.000001873 23 6 -0.000000125 0.000001099 -0.000000157 24 6 0.000000116 -0.000000446 -0.000001155 25 6 -0.000000285 0.000000237 0.000005206 26 6 0.000000192 -0.000001353 -0.000001301 27 6 -0.000000140 0.000001220 -0.000000729 28 6 0.000000089 -0.000000644 -0.000000906 29 6 -0.000000289 0.000001975 -0.000000502 30 6 -0.000000155 0.000001034 -0.000000521 31 6 -0.000000035 0.000001870 -0.000000357 32 1 0.000000237 -0.000001355 -0.000002126 33 1 0.000000134 -0.000001493 0.000001430 34 1 0.000000259 -0.000002513 0.000000901 35 1 -0.000000154 0.000002075 -0.000002445 36 1 -0.000000087 0.000001574 -0.000002914 37 1 0.000000069 0.000000724 -0.000004101 38 1 -0.000000270 0.000001553 0.000001824 39 1 -0.000000371 0.000002943 0.000000650 40 1 0.000000218 -0.000001452 -0.000000818 41 1 -0.000000441 0.000003567 0.000000547 42 1 0.000000236 -0.000003054 0.000003471 43 1 0.000000514 -0.000003810 -0.000002045 44 1 -0.000000373 0.000001170 0.000006090 45 1 0.000000389 -0.000002638 -0.000001623 46 1 -0.000000208 0.000001931 -0.000000654 47 1 0.000000214 -0.000001323 -0.000001098 48 1 -0.000000377 0.000003277 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000024 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.86D-11 DEPred=-5.50D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 8.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.85990333D-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: 0.91377 0.08623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.072323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714673 2.562756 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010382 -1.112130 -1.438031 4 8 0 -0.873535 0.290055 -1.258582 5 7 0 -2.130549 2.040721 0.730544 6 7 0 1.550233 -1.017784 0.229942 7 7 0 -1.823197 2.743061 -0.382400 8 7 0 -3.484572 3.761608 0.750832 9 7 0 8.660749 0.930133 -1.670604 10 6 0 -1.561270 -0.209897 -0.138844 11 6 0 -0.886743 -1.562351 0.256225 12 6 0 -1.438025 0.801599 1.025499 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805338 -2.513841 -0.940640 15 6 0 0.478389 -1.383433 0.866271 16 6 0 -3.968977 -0.907368 0.461947 17 6 0 -3.519363 -0.242655 -1.770085 18 6 0 2.652130 -0.968647 1.055300 19 6 0 -5.304183 -1.134725 0.170918 20 6 0 -4.851019 -0.456752 -2.113537 21 6 0 -3.121967 2.659735 1.390055 22 6 0 2.404190 -1.316178 2.361074 23 6 0 -5.722443 -0.899762 -1.130607 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665492 3.762673 -0.326751 26 6 0 5.113885 -0.523080 1.273428 27 6 0 4.033622 -0.211635 -0.863692 28 6 0 6.325799 -0.139691 0.723537 29 6 0 5.240590 0.173385 -1.425475 30 6 0 6.396676 0.211803 -0.633147 31 6 0 7.644512 0.607699 -1.204985 32 1 0 -1.527093 -2.012025 1.021017 33 1 0 -0.380015 1.026582 1.182303 34 1 0 -1.859188 0.401375 1.947535 35 1 0 -0.152175 -2.100702 -1.710644 36 1 0 -1.796861 -2.678086 -1.370174 37 1 0 -0.403988 -3.479855 -0.623413 38 1 0 -1.072145 1.245331 -1.315332 39 1 0 -2.815610 0.095418 -2.522217 40 1 0 -5.989094 -1.482399 0.935028 41 1 0 -5.210905 -0.286367 -3.121923 42 1 0 -3.535371 2.283111 2.315326 43 1 0 3.087302 -1.361169 3.197147 44 1 0 -2.679777 4.528950 -1.089796 45 1 0 5.081118 -0.792692 2.323752 46 1 0 3.135068 -0.242892 -1.469303 47 1 0 7.219527 -0.111064 1.337593 48 1 0 5.294167 0.445137 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611097 4.273459 6.297556 0.000000 5 N 5.076027 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130623 4.811779 7 N 5.930790 4.755720 6.548567 2.772507 1.351440 8 N 7.156593 5.002024 6.401232 4.786120 2.189804 9 N 9.352698 12.862534 15.805356 9.564625 11.110853 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400988 5.660016 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959381 3.843694 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618797 25 C 7.072922 5.395924 6.623949 4.017274 2.090252 26 C 4.702433 8.717197 12.437717 6.551447 7.703871 27 C 4.977163 8.087446 11.095529 4.948517 6.753644 28 C 6.077531 9.996659 13.545173 7.479564 8.732931 29 C 6.294672 9.450574 12.318239 6.117515 7.903737 30 C 6.767082 10.331814 13.496289 7.297483 8.827127 31 C 8.191656 11.723311 14.757304 8.524136 10.067356 32 H 2.767174 2.330600 6.076445 3.305038 4.107711 33 H 3.271147 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944291 6.934450 2.537802 5.198534 36 H 4.784362 3.888798 5.444044 3.110441 5.176052 37 H 3.821340 4.585815 7.064995 3.851770 5.940621 38 H 5.208337 4.606878 6.390252 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609891 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475089 6.139303 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186137 6.699474 44 H 8.006089 6.396807 7.120195 4.610774 3.131544 45 H 4.433168 8.677561 12.667179 7.033019 7.910417 46 H 4.909700 7.483628 10.182667 4.049362 6.146621 47 H 6.775565 10.845070 14.532602 8.508741 9.613669 48 H 7.118542 9.938479 12.445924 6.288305 8.242808 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961551 2.254290 0.000000 9 N 7.613534 10.717243 12.703914 0.000000 10 C 3.235759 2.974540 4.501497 10.398828 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587862 2.428953 3.609079 10.453264 1.547258 13 C 4.676123 3.424842 4.416671 11.841364 1.535096 14 C 3.026081 5.383557 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317745 4.702918 12.939635 2.577687 17 C 5.504702 3.703667 4.731845 12.236849 2.548755 18 C 1.377609 5.989349 7.754168 6.865816 4.444594 19 C 6.855668 5.240291 5.255603 14.236368 3.867901 20 C 6.839786 4.733217 5.278859 13.589979 3.844841 21 C 6.058008 2.198941 1.324467 12.295997 3.606674 22 C 2.315168 6.471079 7.940674 7.774630 4.816463 23 C 7.399787 5.388330 5.502386 14.509181 4.332998 24 C 2.454815 6.710198 8.605047 5.395752 5.557414 25 C 6.398048 1.323694 1.353544 11.752147 4.127460 26 C 3.746092 7.844268 9.621077 4.833157 6.830101 27 C 2.830747 6.577552 8.655437 4.833741 5.641650 28 C 4.880646 8.714326 10.557664 3.511186 7.934386 29 C 4.216399 7.588697 9.681948 3.511445 6.933082 30 C 5.073935 8.604443 10.590353 2.591977 7.984426 31 C 6.468496 9.740325 11.731534 1.163402 9.303308 32 H 3.329302 4.966699 6.102423 10.940441 2.143387 33 H 2.968549 2.734477 4.159905 9.480707 2.160943 34 H 4.072873 3.303541 3.919839 11.137306 2.194398 35 H 2.799425 5.293259 7.178469 9.319613 2.833946 36 H 4.064482 5.510465 6.986895 11.066667 2.768327 37 H 3.257145 6.387247 7.988575 10.134795 3.502390 38 H 3.792945 1.917716 4.052220 9.744476 1.934181 39 H 5.279601 3.545943 4.959971 11.538146 2.710545 40 H 7.586467 6.078226 5.814307 15.074069 4.730549 41 H 7.581752 5.306505 5.862129 14.000321 4.714281 42 H 6.411561 3.228129 2.153178 12.902075 4.016854 43 H 3.359285 7.332861 8.684286 7.746508 5.836393 44 H 7.099363 2.103221 2.150446 11.912026 4.961052 45 H 4.111186 8.215496 9.827858 5.633539 7.108118 46 H 2.449406 5.889114 8.048892 5.652403 4.881270 47 H 5.847215 9.637181 11.398229 3.494347 8.904607 48 H 4.844644 7.766191 9.923068 3.495020 7.271921 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829538 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583215 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337985 6.625890 4.732209 27 C 5.223852 5.876615 7.086700 5.359254 4.123780 28 C 7.366349 7.826504 9.445896 7.697999 5.979922 29 C 6.586737 7.141836 8.356892 6.633966 5.509478 30 C 7.548960 8.030037 9.459897 7.706666 6.310242 31 C 8.923371 9.354418 10.760408 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092844 3.427755 5.608327 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835675 8.595079 6.947588 4.863985 46 H 4.570928 5.313020 6.256323 4.578591 3.716676 47 H 8.305854 8.711117 10.422618 8.681138 6.876338 48 H 7.049106 7.595964 8.616034 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827694 4.543819 4.997727 22 C 6.662661 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177970 25 C 4.912270 4.342230 7.250693 5.585237 5.076680 26 C 9.127132 9.158306 2.511244 10.494083 10.524981 27 C 8.141433 7.607239 2.482764 9.440186 8.975468 28 C 10.326672 10.156572 3.780619 11.685545 11.535630 29 C 9.462902 8.776595 3.762792 10.744853 10.134647 30 C 10.483250 9.991346 4.273867 11.805497 11.364381 31 C 11.829928 11.210466 5.702423 13.137650 12.573655 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347769 4.130162 3.848999 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102589 4.405541 5.371462 43 H 7.581446 8.341012 2.220576 8.923360 9.593658 44 H 5.798577 4.892435 7.953253 6.368212 5.533495 45 H 9.240329 9.540981 2.745890 10.611605 10.883461 46 H 7.391800 6.661226 2.670874 8.643301 8.014883 47 H 11.250932 11.180284 4.655777 12.619522 12.558976 48 H 9.811073 8.868338 4.630101 11.037148 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823416 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632889 7.946832 0.000000 26 C 8.830241 3.025628 11.106182 1.403779 9.024796 27 C 8.032844 3.778118 9.783944 1.403216 7.807787 28 C 9.876300 4.409611 12.213750 2.425955 9.857731 29 C 9.167415 4.960032 11.019378 2.426837 8.751932 30 C 10.034454 5.219198 12.180152 2.803776 9.737835 31 C 11.263310 6.624127 13.451894 4.232351 10.817640 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663782 3.871284 34 H 2.646806 4.614909 5.108097 6.065300 4.137732 35 H 6.410598 4.871280 5.727704 4.901454 6.527717 36 H 6.153625 5.781508 4.316251 6.398548 6.582296 37 H 7.009709 4.634062 5.932966 5.355658 7.593195 38 H 3.677149 5.671172 5.124531 5.635069 3.138957 39 H 4.687798 7.285975 3.372928 7.434840 4.276840 40 H 5.058136 8.515189 2.162733 9.989962 6.336339 41 H 5.779371 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945168 5.175753 8.213054 3.150613 43 H 7.615003 1.080595 9.826187 2.948847 8.471496 44 H 3.136743 8.480609 6.223375 8.508392 1.081491 45 H 8.948835 2.727889 11.342883 2.165832 9.369444 46 H 7.466703 4.044491 8.888290 2.147339 7.141181 47 H 10.706380 5.068263 13.198813 3.408811 10.746603 48 H 9.522062 5.902193 11.179454 3.409985 8.886762 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.709001 5.019907 6.821920 6.254570 7.062808 34 H 7.066313 6.557742 8.293668 7.863588 8.651887 35 H 6.254994 4.669774 7.192700 5.859582 7.028238 36 H 7.706561 6.350940 8.763828 7.593396 8.719445 37 H 6.541211 5.516464 7.632890 6.771317 7.738054 38 H 6.935122 5.328751 7.797746 6.404048 7.570789 39 H 8.812851 7.053861 9.703378 8.130884 9.404698 40 H 11.149482 10.261826 12.389681 11.593938 12.599079 41 H 11.223922 9.516642 12.161604 10.598258 11.881840 42 H 9.152589 8.580185 10.278446 9.770467 10.565480 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583788 8.221557 10.304600 9.045211 10.061227 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382579 3.251912 0.000000 34 H 10.015052 2.606381 1.778881 0.000000 35 H 8.269186 3.059450 4.266259 4.749374 0.000000 36 H 9.998160 2.496839 4.716690 4.527047 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740644 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319270 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438285 41 H 13.028267 5.806231 6.602098 6.116077 5.556463 42 H 11.840160 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667252 5.397764 5.926848 44 H 11.044475 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868274 7.052318 6.736067 46 H 4.596569 5.573802 4.582400 6.085429 3.783605 47 H 2.676179 8.956407 7.685792 9.113599 8.221460 48 H 2.676178 8.048918 6.775382 8.409863 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357787 4.701601 43 H 6.815405 5.592372 6.667631 8.347283 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154565 45 H 8.031588 6.781815 7.433648 9.307549 11.178276 46 H 5.501266 4.870152 4.465329 6.052574 9.516697 47 H 9.757913 8.562260 8.810769 10.753824 13.285718 48 H 7.826653 7.162447 6.520249 8.117454 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610400 0.000000 44 H 5.807188 4.167815 9.291425 0.000000 45 H 11.654934 9.149018 2.249731 10.010179 0.000000 46 H 8.508132 8.074582 4.798810 7.531728 4.298448 47 H 13.207334 11.061459 4.700637 11.199026 2.451514 48 H 10.550400 10.211770 6.348173 9.065231 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115816095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1346 325. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000442 -0.000003143 -0.000002090 2 9 0.000000305 -0.000002320 -0.000000780 3 9 -0.000000181 0.000001409 -0.000000220 4 8 -0.000000202 0.000001491 0.000000623 5 7 -0.000000015 -0.000000988 0.000002930 6 7 0.000000061 -0.000000249 -0.000001366 7 7 -0.000000194 0.000000340 0.000003797 8 7 -0.000000097 -0.000001111 0.000005277 9 7 -0.000000256 0.000002448 -0.000000041 10 6 -0.000000031 0.000000084 0.000000081 11 6 0.000000121 -0.000000398 -0.000001664 12 6 0.000000115 -0.000001326 0.000001306 13 6 -0.000000077 0.000000398 0.000000021 14 6 -0.000000024 0.000001100 -0.000002854 15 6 0.000000211 -0.000001048 -0.000001664 16 6 0.000000141 -0.000000768 -0.000000443 17 6 -0.000000234 0.000001985 0.000000367 18 6 0.000000194 -0.000001185 -0.000001501 19 6 0.000000099 -0.000000487 -0.000000466 20 6 -0.000000277 0.000002352 0.000000259 21 6 0.000000115 -0.000001925 0.000003858 22 6 0.000000394 -0.000002818 -0.000001854 23 6 -0.000000141 0.000001091 -0.000000143 24 6 0.000000095 -0.000000440 -0.000001178 25 6 -0.000000188 0.000000239 0.000005102 26 6 0.000000236 -0.000001345 -0.000001286 27 6 -0.000000101 0.000001235 -0.000000749 28 6 0.000000137 -0.000000592 -0.000001088 29 6 -0.000000137 0.000001984 -0.000000406 30 6 -0.000000066 0.000001064 -0.000000596 31 6 -0.000000390 0.000001760 -0.000000188 32 1 0.000000248 -0.000001351 -0.000002135 33 1 0.000000117 -0.000001498 0.000001436 34 1 0.000000269 -0.000002504 0.000000883 35 1 -0.000000157 0.000002068 -0.000002446 36 1 -0.000000074 0.000001577 -0.000002909 37 1 0.000000070 0.000000723 -0.000004105 38 1 -0.000000245 0.000001539 0.000001790 39 1 -0.000000385 0.000002945 0.000000656 40 1 0.000000203 -0.000001459 -0.000000818 41 1 -0.000000455 0.000003569 0.000000534 42 1 0.000000231 -0.000003038 0.000003441 43 1 0.000000551 -0.000003811 -0.000002002 44 1 -0.000000376 0.000001200 0.000006077 45 1 0.000000371 -0.000002649 -0.000001604 46 1 -0.000000212 0.000001931 -0.000000647 47 1 0.000000186 -0.000001336 -0.000001094 48 1 -0.000000397 0.000003258 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 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 0.000000017 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.09D-11 DEPred=-1.07D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.56836507D-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= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98138 -0.00000 0.00000 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0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05306 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09925 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 D64 -1.24511 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0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 0.00000 0.00000 0.00002 0.00002 -3.11765 D90 0.02428 0.00000 0.00000 0.00001 0.00001 0.02430 D91 0.02306 0.00000 0.00000 0.00002 0.00002 0.02308 D92 -3.11818 0.00000 0.00000 0.00002 0.00002 -3.11816 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.427459D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714663 2.562761 2 9 0 -3.569176 -1.142508 1.732026 3 9 0 -7.010378 -1.112137 -1.438037 4 8 0 -0.873534 0.290056 -1.258579 5 7 0 -2.130554 2.040723 0.730544 6 7 0 1.550234 -1.017782 0.229944 7 7 0 -1.823199 2.743062 -0.382399 8 7 0 -3.484579 3.761608 0.750828 9 7 0 8.660750 0.930125 -1.670610 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256229 12 6 0 -1.438028 0.801601 1.025501 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940634 15 6 0 0.478389 -1.383428 0.866274 16 6 0 -3.968977 -0.907370 0.461946 17 6 0 -3.519361 -0.242656 -1.770085 18 6 0 2.652131 -0.968643 1.055302 19 6 0 -5.304182 -1.134729 0.170915 20 6 0 -4.851015 -0.456756 -2.113540 21 6 0 -3.121974 2.659735 1.390052 22 6 0 2.404191 -1.316170 2.361077 23 6 0 -5.722441 -0.899767 -1.130611 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665495 3.762673 -0.326753 26 6 0 5.113890 -0.523096 1.273423 27 6 0 4.033619 -0.211622 -0.863689 28 6 0 6.325804 -0.139709 0.723530 29 6 0 5.240587 0.173397 -1.425473 30 6 0 6.396677 0.211799 -0.633150 31 6 0 7.644513 0.607693 -1.204989 32 1 0 -1.527091 -2.012022 1.021021 33 1 0 -0.380019 1.026586 1.182307 34 1 0 -1.859193 0.401378 1.947536 35 1 0 -0.152173 -2.100701 -1.710639 36 1 0 -1.796859 -2.678087 -1.370168 37 1 0 -0.403986 -3.479853 -0.623406 38 1 0 -1.072144 1.245333 -1.315329 39 1 0 -2.815607 0.095418 -2.522217 40 1 0 -5.989094 -1.482404 0.935023 41 1 0 -5.210901 -0.286371 -3.121927 42 1 0 -3.535380 2.283111 2.315322 43 1 0 3.087303 -1.361158 3.197150 44 1 0 -2.679780 4.528950 -1.089798 45 1 0 5.081126 -0.792720 2.323744 46 1 0 3.135063 -0.242866 -1.469296 47 1 0 7.219535 -0.111094 1.337583 48 1 0 5.294161 0.445160 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076026 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130622 4.811783 7 N 5.930787 4.755722 6.548570 2.772507 1.351440 8 N 7.156592 5.002026 6.401232 4.786119 2.189804 9 N 9.352697 12.862536 15.805353 9.564624 11.110860 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259426 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260419 9.980051 4.400987 5.660020 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959381 3.843695 6.111039 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140559 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141176 5.200954 6.618803 25 C 7.072920 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717202 12.437719 6.551450 7.703885 27 C 4.977163 8.087446 11.095525 4.948512 6.753640 28 C 6.077531 9.996664 13.545174 7.479567 8.732944 29 C 6.294672 9.450574 12.318235 6.117511 7.903736 30 C 6.767082 10.331817 13.496288 7.297483 8.827133 31 C 8.191656 11.723313 14.757302 8.524135 10.067362 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271144 3.895881 7.443252 2.596913 2.072905 34 H 3.416390 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934446 2.537803 5.198534 36 H 4.784363 3.888794 5.444041 3.110443 5.176051 37 H 3.821341 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866904 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819319 11.113512 6.186135 6.699475 44 H 8.006086 6.396809 7.120198 4.610773 3.131544 45 H 4.433168 8.677570 12.667182 7.033024 7.910437 46 H 4.909700 7.483624 10.182661 4.049352 6.146608 47 H 6.775565 10.845077 14.532604 8.508745 9.613687 48 H 7.118542 9.938476 12.445918 6.288299 8.242801 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717248 12.703924 0.000000 10 C 3.235760 2.974540 4.501496 10.398829 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453270 1.547258 13 C 4.676123 3.424843 4.416670 11.841364 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939636 2.577687 17 C 5.504701 3.703668 4.731844 12.236847 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855668 5.240293 5.255604 14.236368 3.867901 20 C 6.839785 4.733219 5.278858 13.589975 3.844841 21 C 6.058012 2.198941 1.324467 12.296007 3.606673 22 C 2.315168 6.471078 7.940676 7.774630 4.816463 23 C 7.399786 5.388332 5.502386 14.509179 4.332998 24 C 2.454814 6.710202 8.605053 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752153 4.127460 26 C 3.746092 7.844280 9.621094 4.833156 6.830105 27 C 2.830747 6.577546 8.655433 4.833741 5.641647 28 C 4.880646 8.714338 10.557681 3.511186 7.934390 29 C 4.216399 7.588693 9.681946 3.511444 6.933080 30 C 5.073934 8.604448 10.590361 2.591977 7.984428 31 C 6.468495 9.740329 11.731542 1.163402 9.303309 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480714 2.160943 34 H 4.072877 3.303541 3.919839 11.137313 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134790 3.502390 38 H 3.792945 1.917716 4.052220 9.744476 1.934181 39 H 5.279599 3.545943 4.959968 11.538143 2.710545 40 H 7.586467 6.078228 5.814308 15.074069 4.730549 41 H 7.581751 5.306506 5.862128 14.000317 4.714281 42 H 6.411565 3.228129 2.153178 12.902086 4.016854 43 H 3.359285 7.332859 8.684288 7.746507 5.836393 44 H 7.099365 2.103221 2.150446 11.912032 4.961052 45 H 4.111186 8.215514 9.827883 5.633539 7.108125 46 H 2.449406 5.889098 8.048877 5.652403 4.881263 47 H 5.847215 9.637198 11.398253 3.494347 8.904613 48 H 4.844644 7.766181 9.923059 3.495020 7.271917 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583220 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689089 8.337989 6.625885 4.732209 27 C 5.223852 5.876613 7.086697 5.359255 4.123780 28 C 7.366348 7.826515 9.445899 7.697993 5.979922 29 C 6.586736 7.141836 8.356890 6.633966 5.509477 30 C 7.548959 8.030043 9.459898 7.706663 6.310242 31 C 8.923370 9.354423 10.760408 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408208 5.626153 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835691 8.595085 6.947580 4.863984 46 H 4.570927 5.313011 6.256317 4.578597 3.716676 47 H 8.305853 8.711132 10.422623 8.681131 6.876337 48 H 7.049106 7.595960 8.616029 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809783 1.470284 9.276028 9.177969 25 C 4.912271 4.342230 7.250695 5.585239 5.076680 26 C 9.127137 9.158308 2.511244 10.494086 10.524982 27 C 8.141431 7.607235 2.482764 9.440183 8.975464 28 C 10.326676 10.156573 3.780619 11.685548 11.535631 29 C 9.462900 8.776591 3.762792 10.744851 10.134642 30 C 10.483251 9.991344 4.273867 11.805497 11.364379 31 C 11.829929 11.210464 5.702423 13.137650 12.573652 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492557 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994397 36 H 3.348160 3.009695 5.347767 4.130158 3.848997 37 H 4.528225 4.636796 4.296985 5.490217 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102595 4.405539 5.371460 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798578 4.892435 7.953255 6.368214 5.533496 45 H 9.240336 9.540985 2.745890 10.611611 10.883465 46 H 7.391795 6.661218 2.670874 8.643296 8.014876 47 H 11.250938 11.180286 4.655777 12.619527 12.558978 48 H 9.811069 8.868331 4.630101 11.037143 10.191578 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823422 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632890 7.946837 0.000000 26 C 8.830258 3.025628 11.106184 1.403779 9.024811 27 C 8.032841 3.778118 9.783941 1.403216 7.807781 28 C 9.876317 4.409611 12.213751 2.425955 9.857745 29 C 9.167415 4.960032 11.019375 2.426836 8.751927 30 C 10.034463 5.219198 12.180150 2.803776 9.737841 31 C 11.263319 6.624126 13.451892 4.232350 10.817646 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663789 3.871284 34 H 2.646806 4.614913 5.108097 6.065306 4.137732 35 H 6.410597 4.871279 5.727701 4.901451 6.527717 36 H 6.153624 5.781507 4.316248 6.398546 6.582297 37 H 7.009709 4.634061 5.932964 5.355655 7.593195 38 H 3.677148 5.671170 5.124532 5.635069 3.138957 39 H 4.687795 7.285974 3.372928 7.434838 4.276839 40 H 5.058137 8.515192 2.162733 9.989963 6.336342 41 H 5.779369 9.439991 2.145523 9.850646 5.539570 42 H 1.081145 6.945173 5.175751 8.213062 3.150613 43 H 7.615005 1.080595 9.826189 2.948847 8.471495 44 H 3.136743 8.480609 6.223377 8.508395 1.081491 45 H 8.948859 2.727889 11.342887 2.165832 9.369466 46 H 7.466691 4.044491 8.888284 2.147339 7.141164 47 H 10.706403 5.068263 13.198816 3.408811 10.746623 48 H 9.522055 5.902193 11.179449 3.409985 8.886751 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709015 5.019906 6.821934 6.254571 7.062816 34 H 7.066326 6.557742 8.293680 7.863590 8.651894 35 H 6.254989 4.669776 7.192695 5.859583 7.028235 36 H 7.706556 6.350941 8.763823 7.593397 8.719442 37 H 6.541202 5.516467 7.632881 6.771318 7.738049 38 H 6.935128 5.328744 7.797751 6.404043 7.570789 39 H 8.812851 7.053856 9.703378 8.130879 9.404695 40 H 11.149486 10.261824 12.389684 11.593937 12.599080 41 H 11.223922 9.516636 12.161603 10.598252 11.881837 42 H 9.152608 8.580183 10.278464 9.770468 10.565490 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583802 8.221549 10.304614 9.045205 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382587 3.251911 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740645 4.034336 2.600976 3.460924 3.492644 39 H 10.555170 4.319272 4.530194 4.581160 3.546192 40 H 13.957915 4.494147 6.149627 4.650796 6.438281 41 H 13.028263 5.806233 6.602098 6.116077 5.556460 42 H 11.840170 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667252 5.397767 5.926848 44 H 11.044480 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844876 5.868293 7.052335 6.736059 46 H 4.596569 5.573802 4.582391 6.085423 3.783612 47 H 2.676179 8.956407 7.685808 9.113615 8.221453 48 H 2.676178 8.048918 6.775379 8.409861 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701600 43 H 6.815405 5.592372 6.667629 8.347282 9.354833 44 H 7.266329 8.338926 3.662990 4.661167 7.154568 45 H 8.031580 6.781802 7.433657 9.307552 11.178282 46 H 5.501271 4.870162 4.465315 6.052565 9.516693 47 H 9.757907 8.562248 8.810777 10.753826 13.285723 48 H 7.826655 7.162452 6.520240 8.117447 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610405 0.000000 44 H 5.807189 4.167815 9.291423 0.000000 45 H 11.654936 9.149044 2.249731 10.010200 0.000000 46 H 8.508125 8.074571 4.798810 7.531709 4.298448 47 H 13.207334 11.061483 4.700638 11.199046 2.451514 48 H 10.550392 10.211765 6.348172 9.065217 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115240979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2387 2248. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003122 -0.000002169 2 9 0.000000331 -0.000002334 -0.000000687 3 9 -0.000000116 0.000001424 -0.000000197 4 8 -0.000000205 0.000001464 0.000000581 5 7 0.000000103 -0.000001069 0.000002898 6 7 0.000000059 -0.000000199 -0.000001468 7 7 -0.000000213 0.000000412 0.000003724 8 7 -0.000000020 -0.000001075 0.000005225 9 7 -0.000000248 0.000002452 -0.000000042 10 6 0.000000026 0.000000062 0.000000105 11 6 0.000000110 -0.000000354 -0.000001699 12 6 0.000000113 -0.000001390 0.000001322 13 6 0.000000016 0.000000444 -0.000000007 14 6 -0.000000021 0.000001090 -0.000002851 15 6 0.000000098 -0.000001122 -0.000001574 16 6 0.000000034 -0.000000792 -0.000000420 17 6 -0.000000307 0.000001986 0.000000272 18 6 0.000000257 -0.000001240 -0.000001290 19 6 0.000000030 -0.000000480 -0.000000543 20 6 -0.000000314 0.000002331 0.000000314 21 6 -0.000000009 -0.000001819 0.000003860 22 6 0.000000368 -0.000002823 -0.000001847 23 6 -0.000000113 0.000001104 -0.000000150 24 6 0.000000096 -0.000000446 -0.000001163 25 6 -0.000000254 0.000000206 0.000005179 26 6 0.000000306 -0.000001334 -0.000001265 27 6 -0.000000103 0.000001247 -0.000000832 28 6 0.000000114 -0.000000565 -0.000001158 29 6 -0.000000063 0.000001979 -0.000000374 30 6 0.000000006 0.000001084 -0.000000581 31 6 -0.000000477 0.000001734 -0.000000156 32 1 0.000000243 -0.000001355 -0.000002130 33 1 0.000000131 -0.000001495 0.000001432 34 1 0.000000264 -0.000002512 0.000000897 35 1 -0.000000153 0.000002075 -0.000002449 36 1 -0.000000087 0.000001574 -0.000002914 37 1 0.000000070 0.000000723 -0.000004103 38 1 -0.000000266 0.000001553 0.000001821 39 1 -0.000000371 0.000002942 0.000000648 40 1 0.000000219 -0.000001451 -0.000000818 41 1 -0.000000441 0.000003569 0.000000544 42 1 0.000000233 -0.000003052 0.000003477 43 1 0.000000515 -0.000003808 -0.000002045 44 1 -0.000000378 0.000001179 0.000006088 45 1 0.000000371 -0.000002629 -0.000001598 46 1 -0.000000236 0.000001907 -0.000000657 47 1 0.000000155 -0.000001322 -0.000001085 48 1 -0.000000416 0.000003246 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 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 0.000000035 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 Trust test= 0.00D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.62046174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07341 0.92659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.152160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714661 2.562759 2 9 0 -3.569176 -1.142512 1.732025 3 9 0 -7.010378 -1.112136 -1.438039 4 8 0 -0.873534 0.290060 -1.258577 5 7 0 -2.130556 2.040722 0.730549 6 7 0 1.550235 -1.017782 0.229943 7 7 0 -1.823201 2.743064 -0.382393 8 7 0 -3.484583 3.761606 0.750835 9 7 0 8.660754 0.930117 -1.670611 10 6 0 -1.561270 -0.209894 -0.138841 11 6 0 -0.886741 -1.562347 0.256227 12 6 0 -1.438029 0.801601 1.025503 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513836 -0.940638 15 6 0 0.478390 -1.383427 0.866273 16 6 0 -3.968977 -0.907371 0.461944 17 6 0 -3.519361 -0.242653 -1.770086 18 6 0 2.652131 -0.968642 1.055301 19 6 0 -5.304182 -1.134731 0.170912 20 6 0 -4.851015 -0.456753 -2.113540 21 6 0 -3.121977 2.659733 1.390057 22 6 0 2.404191 -1.316168 2.361076 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326746 26 6 0 5.113887 -0.523081 1.273426 27 6 0 4.033624 -0.211638 -0.863694 28 6 0 6.325802 -0.139696 0.723533 29 6 0 5.240593 0.173378 -1.425478 30 6 0 6.396679 0.211795 -0.633151 31 6 0 7.644515 0.607686 -1.204990 32 1 0 -1.527091 -2.012022 1.021019 33 1 0 -0.380020 1.026586 1.182309 34 1 0 -1.859194 0.401375 1.947537 35 1 0 -0.152173 -2.100696 -1.710642 36 1 0 -1.796859 -2.678083 -1.370172 37 1 0 -0.403984 -3.479850 -0.623412 38 1 0 -1.072146 1.245337 -1.315326 39 1 0 -2.815607 0.095423 -2.522216 40 1 0 -5.989094 -1.482408 0.935021 41 1 0 -5.210900 -0.286366 -3.121927 42 1 0 -3.535383 2.283106 2.315326 43 1 0 3.087303 -1.361156 3.197149 44 1 0 -2.679784 4.528953 -1.089789 45 1 0 5.081121 -0.792691 2.323751 46 1 0 3.135070 -0.242893 -1.469304 47 1 0 7.219531 -0.111070 1.337589 48 1 0 5.294170 0.445128 -2.474391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811785 7 N 5.930784 4.755722 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862539 15.805355 9.564627 11.110867 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260419 9.980051 4.400986 5.660021 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140558 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200955 6.618805 25 C 7.072917 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717201 12.437718 6.551447 7.703879 27 C 4.977163 8.087450 11.095528 4.948518 6.753654 28 C 6.077530 9.996664 13.545173 7.479565 8.732941 29 C 6.294672 9.450578 12.318238 6.117518 7.903750 30 C 6.767082 10.331818 13.496289 7.297485 8.827139 31 C 8.191656 11.723316 14.757303 8.524138 10.067369 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198535 36 H 4.784364 3.888793 5.444041 3.110443 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938210 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819319 11.113511 6.186133 6.699474 44 H 8.006083 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677566 12.667180 7.033018 7.910424 46 H 4.909700 7.483631 10.182665 4.049365 6.146631 47 H 6.775565 10.845075 14.532603 8.508742 9.613679 48 H 7.118542 9.938482 12.445923 6.288308 8.242822 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613533 10.717257 12.703933 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026078 5.383557 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939638 2.577687 17 C 5.504701 3.703668 4.731843 12.236849 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855669 5.240293 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589978 3.844841 21 C 6.058014 2.198941 1.324467 12.296015 3.606673 22 C 2.315168 6.471076 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509181 4.332998 24 C 2.454815 6.710204 8.605056 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752163 4.127460 26 C 3.746092 7.844274 9.621087 4.833156 6.830103 27 C 2.830747 6.577561 8.655449 4.833741 5.641653 28 C 4.880646 8.714335 10.557677 3.511186 7.934389 29 C 4.216399 7.588709 9.681963 3.511444 6.933085 30 C 5.073935 8.604454 10.590369 2.591977 7.984430 31 C 6.468496 9.740337 11.731551 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480720 2.160943 34 H 4.072879 3.303541 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064481 5.510466 6.986893 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134787 3.502390 38 H 3.792946 1.917716 4.052220 9.744481 1.934181 39 H 5.279600 3.545943 4.959968 11.538145 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000319 4.714281 42 H 6.411567 3.228129 2.153178 12.902094 4.016853 43 H 3.359285 7.332858 8.684286 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912042 4.961052 45 H 4.111186 8.215500 9.827866 5.633539 7.108120 46 H 2.449407 5.889123 8.048903 5.652403 4.881273 47 H 5.847215 9.637190 11.398243 3.494347 8.904610 48 H 4.844644 7.766205 9.923084 3.495020 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583222 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689085 8.337987 6.625887 4.732209 27 C 5.223852 5.876624 7.086701 5.359251 4.123780 28 C 7.366349 7.826513 9.445898 7.697995 5.979922 29 C 6.586737 7.141846 8.356894 6.633962 5.509478 30 C 7.548959 8.030047 9.459900 7.706662 6.310242 31 C 8.923371 9.354428 10.760410 9.011868 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835681 8.595081 6.947585 4.863984 46 H 4.570928 5.313028 6.256324 4.578588 3.716677 47 H 8.305853 8.711126 10.422620 8.681134 6.876337 48 H 7.049106 7.595975 8.616036 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309090 6.827700 4.543819 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250696 5.585238 5.076680 26 C 9.127135 9.158306 2.511244 10.494085 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975467 28 C 10.326675 10.156572 3.780619 11.685547 11.535630 29 C 9.462904 8.776595 3.762792 10.744854 10.134646 30 C 10.483253 9.991346 4.273867 11.805499 11.364380 31 C 11.829931 11.210466 5.702423 13.137652 12.573654 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715128 4.803156 7.102596 4.405539 5.371459 43 H 7.581448 8.341012 2.220576 8.923362 9.593657 44 H 5.798578 4.892435 7.953256 6.368214 5.533495 45 H 9.240332 9.540981 2.745890 10.611608 10.883461 46 H 7.391801 6.661225 2.670874 8.643301 8.014882 47 H 11.250935 11.180284 4.655777 12.619525 12.558976 48 H 9.811075 8.868337 4.630101 11.037149 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823425 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946839 0.000000 26 C 8.830252 3.025628 11.106182 1.403779 9.024804 27 C 8.032856 3.778118 9.783944 1.403216 7.807798 28 C 9.876314 4.409611 12.213751 2.425955 9.857741 29 C 9.167429 4.960032 11.019378 2.426836 8.751945 30 C 10.034469 5.219198 12.180152 2.803776 9.737848 31 C 11.263326 6.624126 13.451894 4.232350 10.817655 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663791 3.871284 34 H 2.646806 4.614912 5.108097 6.065308 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355653 7.593195 38 H 3.677149 5.671168 5.124532 5.635071 3.138957 39 H 4.687795 7.285974 3.372928 7.434838 4.276839 40 H 5.058136 8.515192 2.162733 9.989964 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175750 8.213065 3.150613 43 H 7.615003 1.080595 9.826188 2.948847 8.471493 44 H 3.136743 8.480607 6.223377 8.508398 1.081491 45 H 8.948844 2.727888 11.342884 2.165832 9.369450 46 H 7.466714 4.044491 8.888289 2.147339 7.141191 47 H 10.706394 5.068263 13.198814 3.408811 10.746614 48 H 9.522077 5.902193 11.179454 3.409985 8.886777 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709009 5.019918 6.821931 6.254583 7.062821 34 H 7.066321 6.557751 8.293678 7.863599 8.651897 35 H 6.254992 4.669771 7.192697 5.859578 7.028234 36 H 7.706559 6.350937 8.763825 7.593393 8.719441 37 H 6.541206 5.516458 7.632883 6.771310 7.738046 38 H 6.935124 5.328755 7.797749 6.404053 7.570793 39 H 8.812850 7.053860 9.703377 8.130883 9.404697 40 H 11.149485 10.261827 12.389683 11.593940 12.599082 41 H 11.223921 9.516639 12.161603 10.598255 11.881838 42 H 9.152602 8.580197 10.278460 9.770482 10.565496 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583795 8.221566 10.304610 9.045224 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015063 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546191 40 H 13.957917 4.494147 6.149627 4.650796 6.438281 41 H 13.028265 5.806233 6.602098 6.116077 5.556460 42 H 11.840177 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397766 5.926849 44 H 11.044490 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844877 5.868281 7.052325 6.736065 46 H 4.596569 5.573802 4.582411 6.085438 3.783602 47 H 2.676179 8.956407 7.685802 9.113609 8.221456 48 H 2.676178 8.048917 6.775396 8.409874 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592373 6.667627 8.347281 9.354833 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031585 6.781811 7.433648 9.307548 11.178279 46 H 5.501263 4.870146 4.465333 6.052573 9.516698 47 H 9.757910 8.562254 8.810772 10.753824 13.285721 48 H 7.826649 7.162439 6.520256 8.117454 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610403 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654933 9.149029 2.249730 10.010184 0.000000 46 H 8.508130 8.074592 4.798810 7.531737 4.298448 47 H 13.207333 11.061475 4.700637 11.199036 2.451514 48 H 10.550397 10.211785 6.348173 9.065245 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114379190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000402 -0.000003157 -0.000002096 2 9 0.000000285 -0.000002310 -0.000000818 3 9 -0.000000215 0.000001406 -0.000000227 4 8 -0.000000203 0.000001489 0.000000597 5 7 -0.000000052 -0.000000977 0.000002997 6 7 0.000000079 -0.000000246 -0.000001279 7 7 -0.000000199 0.000000309 0.000003811 8 7 -0.000000090 -0.000001101 0.000005292 9 7 -0.000000298 0.000002438 -0.000000024 10 6 -0.000000051 0.000000052 0.000000101 11 6 0.000000096 -0.000000366 -0.000001657 12 6 0.000000101 -0.000001325 0.000001314 13 6 -0.000000114 0.000000407 -0.000000023 14 6 -0.000000021 0.000001091 -0.000002861 15 6 0.000000266 -0.000001060 -0.000001704 16 6 0.000000177 -0.000000769 -0.000000390 17 6 -0.000000186 0.000001980 0.000000420 18 6 0.000000166 -0.000001182 -0.000001590 19 6 0.000000112 -0.000000487 -0.000000453 20 6 -0.000000291 0.000002356 0.000000232 21 6 0.000000178 -0.000001980 0.000003813 22 6 0.000000448 -0.000002811 -0.000001852 23 6 -0.000000114 0.000001098 -0.000000129 24 6 0.000000086 -0.000000447 -0.000001162 25 6 -0.000000219 0.000000303 0.000005073 26 6 0.000000184 -0.000001361 -0.000001282 27 6 -0.000000114 0.000001231 -0.000000743 28 6 0.000000112 -0.000000626 -0.000000965 29 6 -0.000000258 0.000001967 -0.000000438 30 6 -0.000000111 0.000001065 -0.000000605 31 6 -0.000000173 0.000001825 -0.000000280 32 1 0.000000253 -0.000001351 -0.000002138 33 1 0.000000122 -0.000001500 0.000001435 34 1 0.000000280 -0.000002503 0.000000871 35 1 -0.000000159 0.000002069 -0.000002441 36 1 -0.000000073 0.000001574 -0.000002910 37 1 0.000000070 0.000000722 -0.000004105 38 1 -0.000000252 0.000001529 0.000001803 39 1 -0.000000386 0.000002942 0.000000641 40 1 0.000000198 -0.000001457 -0.000000819 41 1 -0.000000459 0.000003569 0.000000525 42 1 0.000000240 -0.000003016 0.000003426 43 1 0.000000550 -0.000003813 -0.000001988 44 1 -0.000000383 0.000001198 0.000006077 45 1 0.000000392 -0.000002647 -0.000001608 46 1 -0.000000198 0.000001934 -0.000000636 47 1 0.000000214 -0.000001335 -0.000001081 48 1 -0.000000391 0.000003275 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 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 0.000000018 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= -2.27D-12 DEPred=-4.15D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.70326218D-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: 0.68437 0.31563 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 3.30694 0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.133535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714676 2.562755 2 9 0 -3.569174 -1.142504 1.732028 3 9 0 -7.010383 -1.112128 -1.438027 4 8 0 -0.873535 0.290052 -1.258584 5 7 0 -2.130547 2.040722 0.730542 6 7 0 1.550233 -1.017785 0.229942 7 7 0 -1.823196 2.743059 -0.382404 8 7 0 -3.484568 3.761610 0.750829 9 7 0 8.660747 0.930140 -1.670601 10 6 0 -1.561269 -0.209898 -0.138845 11 6 0 -0.886743 -1.562352 0.256225 12 6 0 -1.438023 0.801599 1.025497 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805339 -2.513843 -0.940639 15 6 0 0.478388 -1.383434 0.866271 16 6 0 -3.968976 -0.907366 0.461948 17 6 0 -3.519364 -0.242657 -1.770085 18 6 0 2.652129 -0.968648 1.055300 19 6 0 -5.304183 -1.134723 0.170920 20 6 0 -4.851020 -0.456754 -2.113536 21 6 0 -3.121963 2.659737 1.390053 22 6 0 2.404189 -1.316181 2.361074 23 6 0 -5.722444 -0.899762 -1.130604 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665489 3.762672 -0.326755 26 6 0 5.113885 -0.523086 1.273427 27 6 0 4.033620 -0.211629 -0.863690 28 6 0 6.325799 -0.139695 0.723536 29 6 0 5.240588 0.173393 -1.425472 30 6 0 6.396675 0.211807 -0.633145 31 6 0 7.644510 0.607704 -1.204982 32 1 0 -1.527093 -2.012025 1.021017 33 1 0 -0.380013 1.026582 1.182300 34 1 0 -1.859186 0.401376 1.947533 35 1 0 -0.152175 -2.100705 -1.710644 36 1 0 -1.796862 -2.678088 -1.370173 37 1 0 -0.403990 -3.479857 -0.623412 38 1 0 -1.072145 1.245328 -1.315335 39 1 0 -2.815610 0.095415 -2.522218 40 1 0 -5.989094 -1.482395 0.935031 41 1 0 -5.210907 -0.286370 -3.121922 42 1 0 -3.535366 2.283115 2.315325 43 1 0 3.087302 -1.361172 3.197147 44 1 0 -2.679775 4.528948 -1.089801 45 1 0 5.081120 -0.792703 2.323750 46 1 0 3.135066 -0.242882 -1.469300 47 1 0 7.219528 -0.111071 1.337592 48 1 0 5.294164 0.445151 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076029 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811777 7 N 5.930792 4.755719 6.548567 2.772506 1.351440 8 N 7.156594 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862531 15.805355 9.564623 11.110846 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980051 4.400988 5.660015 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959382 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140563 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141177 5.200954 6.618795 25 C 7.072924 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717196 12.437718 6.551448 7.703871 27 C 4.977163 8.087444 11.095528 4.948514 6.753637 28 C 6.077531 9.996658 13.545173 7.479565 8.732929 29 C 6.294672 9.450571 12.318239 6.117513 7.903730 30 C 6.767082 10.331812 13.496289 7.297482 8.827122 31 C 8.191656 11.723308 14.757304 8.524134 10.067350 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271149 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944292 6.934451 2.537802 5.198534 36 H 4.784361 3.888799 5.444045 3.110440 5.176052 37 H 3.821338 4.585816 7.064996 3.851770 5.940621 38 H 5.208340 4.606878 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866904 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186138 6.699475 44 H 8.006091 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677561 12.667179 7.033021 7.910420 46 H 4.909700 7.483625 10.182666 4.049358 6.146611 47 H 6.775565 10.845069 14.532602 8.508743 9.613669 48 H 7.118542 9.938476 12.445924 6.288301 8.242798 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717238 12.703906 0.000000 10 C 3.235758 2.974539 4.501497 10.398826 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587860 2.428953 3.609079 10.453259 1.547258 13 C 4.676123 3.424842 4.416671 11.841362 1.535096 14 C 3.026082 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939633 2.577687 17 C 5.504702 3.703667 4.731847 12.236848 2.548755 18 C 1.377609 5.989349 7.754167 6.865815 4.444594 19 C 6.855668 5.240290 5.255603 14.236367 3.867901 20 C 6.839787 4.733217 5.278860 13.589978 3.844841 21 C 6.058006 2.198941 1.324467 12.295989 3.606674 22 C 2.315168 6.471080 7.940674 7.774630 4.816463 23 C 7.399787 5.388329 5.502387 14.509181 4.332998 24 C 2.454815 6.710197 8.605043 5.395752 5.557414 25 C 6.398046 1.323694 1.353544 11.752140 4.127460 26 C 3.746092 7.844269 9.621077 4.833156 6.830101 27 C 2.830747 6.577545 8.655429 4.833741 5.641647 28 C 4.880646 8.714326 10.557662 3.511186 7.934385 29 C 4.216399 7.588690 9.681939 3.511444 6.933079 30 C 5.073935 8.604439 10.590347 2.591976 7.984425 31 C 6.468495 9.740319 11.731526 1.163402 9.303305 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968546 2.734478 4.159905 9.480700 2.160943 34 H 4.072870 3.303541 3.919839 11.137301 2.194398 35 H 2.799425 5.293258 7.178470 9.319615 2.833946 36 H 4.064483 5.510464 6.986895 11.066669 2.768327 37 H 3.257146 6.387246 7.988576 10.134798 3.502389 38 H 3.792945 1.917716 4.052221 9.744473 1.934181 39 H 5.279601 3.545943 4.959973 11.538145 2.710545 40 H 7.586466 6.078224 5.814307 15.074067 4.730549 41 H 7.581752 5.306504 5.862131 14.000322 4.714281 42 H 6.411558 3.228129 2.153178 12.902067 4.016855 43 H 3.359286 7.332863 8.684287 7.746507 5.836393 44 H 7.099362 2.103221 2.150446 11.912019 4.961052 45 H 4.111186 8.215501 9.827861 5.633539 7.108120 46 H 2.449406 5.889104 8.048881 5.652403 4.881266 47 H 5.847215 9.637183 11.398229 3.494347 8.904607 48 H 4.844644 7.766181 9.923055 3.495020 7.271918 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583213 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689077 8.337986 6.625890 4.732209 27 C 5.223852 5.876609 7.086698 5.359257 4.123780 28 C 7.366349 7.826503 9.445896 7.697999 5.979922 29 C 6.586737 7.141830 8.356891 6.633968 5.509478 30 C 7.548960 8.030033 9.459896 7.706667 6.310242 31 C 8.923371 9.354413 10.760407 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626150 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835677 8.595080 6.947586 4.863984 46 H 4.570928 5.313011 6.256320 4.578595 3.716676 47 H 8.305853 8.711117 10.422619 8.681137 6.876337 48 H 7.049106 7.595956 8.616031 6.950680 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827692 4.543820 4.997728 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250692 5.585236 5.076680 26 C 9.127132 9.158307 2.511244 10.494083 10.524982 27 C 8.141432 7.607238 2.482764 9.440185 8.975468 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462900 8.776594 3.762792 10.744852 10.134647 30 C 10.483248 9.991345 4.273867 11.805496 11.364381 31 C 11.829926 11.210465 5.702423 13.137649 12.573655 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749149 34 H 2.893266 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130163 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102586 4.405542 5.371465 43 H 7.581445 8.341013 2.220576 8.923360 9.593658 44 H 5.798576 4.892435 7.953253 6.368211 5.533495 45 H 9.240330 9.540982 2.745890 10.611605 10.883463 46 H 7.391798 6.661224 2.670874 8.643299 8.014882 47 H 11.250932 11.180285 4.655777 12.619522 12.558977 48 H 9.811071 8.868336 4.630101 11.037146 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823412 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632888 7.946830 0.000000 26 C 8.830240 3.025628 11.106182 1.403779 9.024797 27 C 8.032836 3.778118 9.783943 1.403216 7.807780 28 C 9.876298 4.409611 12.213750 2.425955 9.857730 29 C 9.167406 4.960032 11.019378 2.426836 8.751923 30 C 10.034448 5.219198 12.180151 2.803776 9.737830 31 C 11.263302 6.624126 13.451894 4.232350 10.817633 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824895 6.132038 4.663779 3.871284 34 H 2.646806 4.614909 5.108097 6.065296 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316252 6.398549 6.582296 37 H 7.009710 4.634061 5.932966 5.355660 7.593195 38 H 3.677149 5.671174 5.124531 5.635069 3.138957 39 H 4.687799 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515189 2.162733 9.989961 6.336339 41 H 5.779373 9.439991 2.145523 9.850649 5.539571 42 H 1.081145 6.945167 5.175755 8.213049 3.150613 43 H 7.615002 1.080595 9.826187 2.948847 8.471497 44 H 3.136743 8.480611 6.223375 8.508390 1.081491 45 H 8.948837 2.727889 11.342884 2.165832 9.369449 46 H 7.466692 4.044491 8.888289 2.147339 7.141170 47 H 10.706379 5.068263 13.198813 3.408811 10.746604 48 H 9.522050 5.902193 11.179453 3.409985 8.886750 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019899 6.821919 6.254563 7.062803 34 H 7.066312 6.557736 8.293666 7.863582 8.651882 35 H 6.254994 4.669777 7.192700 5.859585 7.028239 36 H 7.706561 6.350942 8.763828 7.593399 8.719446 37 H 6.541211 5.516469 7.632890 6.771322 7.738056 38 H 6.935124 5.328747 7.797747 6.404044 7.570787 39 H 8.812852 7.053860 9.703379 8.130883 9.404698 40 H 11.149481 10.261824 12.389680 11.593937 12.599078 41 H 11.223923 9.516641 12.161605 10.598258 11.881840 42 H 9.152587 8.580176 10.278442 9.770458 10.565473 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583790 8.221549 10.304600 9.045203 10.061222 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382573 3.251913 0.000000 34 H 10.015046 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045702 2.473871 4.854808 4.877635 1.774132 38 H 8.740642 4.034336 2.600976 3.460924 3.492643 39 H 10.555172 4.319270 4.530194 4.581161 3.546193 40 H 13.957913 4.494147 6.149626 4.650796 6.438286 41 H 13.028268 5.806230 6.602098 6.116078 5.556463 42 H 11.840152 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667253 5.397763 5.926848 44 H 11.044469 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868277 7.052319 6.736065 46 H 4.596569 5.573802 4.582389 6.085422 3.783610 47 H 2.676179 8.956407 7.685791 9.113598 8.221459 48 H 2.676178 8.048918 6.775372 8.409855 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931375 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701602 43 H 6.815405 5.592371 6.667633 8.347284 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031586 6.781813 7.433652 9.307551 11.178276 46 H 5.501269 4.870159 4.465322 6.052572 9.516696 47 H 9.757913 8.562259 8.810771 10.753826 13.285717 48 H 7.826656 7.162453 6.520243 8.117453 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807188 4.167815 9.291427 0.000000 45 H 11.654935 9.149019 2.249731 10.010185 0.000000 46 H 8.508132 8.074571 4.798810 7.531717 4.298448 47 H 13.207335 11.061457 4.700637 11.199028 2.451514 48 H 10.550399 10.211759 6.348173 9.065218 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116801021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3456 456. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000003184 -0.000002007 2 9 0.000000276 -0.000002307 -0.000000877 3 9 -0.000000239 0.000001398 -0.000000238 4 8 -0.000000205 0.000001528 0.000000637 5 7 -0.000000075 -0.000000944 0.000002932 6 7 0.000000053 -0.000000299 -0.000001172 7 7 -0.000000188 0.000000253 0.000003905 8 7 -0.000000149 -0.000001073 0.000005285 9 7 -0.000000264 0.000002443 -0.000000039 10 6 -0.000000080 0.000000092 0.000000053 11 6 0.000000123 -0.000000416 -0.000001601 12 6 0.000000093 -0.000001267 0.000001306 13 6 -0.000000160 0.000000376 0.000000018 14 6 -0.000000027 0.000001100 -0.000002858 15 6 0.000000367 -0.000000976 -0.000001839 16 6 0.000000260 -0.000000754 -0.000000396 17 6 -0.000000163 0.000001984 0.000000453 18 6 0.000000116 -0.000001138 -0.000001773 19 6 0.000000135 -0.000000497 -0.000000415 20 6 -0.000000251 0.000002373 0.000000202 21 6 0.000000249 -0.000002051 0.000003817 22 6 0.000000484 -0.000002793 -0.000001853 23 6 -0.000000147 0.000001084 -0.000000135 24 6 0.000000069 -0.000000446 -0.000001169 25 6 -0.000000189 0.000000303 0.000005050 26 6 0.000000149 -0.000001356 -0.000001283 27 6 -0.000000112 0.000001211 -0.000000680 28 6 0.000000145 -0.000000608 -0.000000996 29 6 -0.000000242 0.000001962 -0.000000429 30 6 -0.000000102 0.000001060 -0.000000632 31 6 -0.000000255 0.000001802 -0.000000240 32 1 0.000000245 -0.000001348 -0.000002143 33 1 0.000000113 -0.000001509 0.000001436 34 1 0.000000281 -0.000002505 0.000000870 35 1 -0.000000160 0.000002066 -0.000002440 36 1 -0.000000068 0.000001575 -0.000002910 37 1 0.000000070 0.000000723 -0.000004106 38 1 -0.000000234 0.000001506 0.000001789 39 1 -0.000000402 0.000002947 0.000000650 40 1 0.000000186 -0.000001465 -0.000000821 41 1 -0.000000468 0.000003569 0.000000529 42 1 0.000000222 -0.000003021 0.000003425 43 1 0.000000576 -0.000003815 -0.000001955 44 1 -0.000000379 0.000001204 0.000006082 45 1 0.000000377 -0.000002640 -0.000001606 46 1 -0.000000187 0.000001927 -0.000000635 47 1 0.000000214 -0.000001327 -0.000001082 48 1 -0.000000383 0.000003255 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 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 0.000000035 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= 2.64D-11 DEPred=-1.13D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.25653342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44801 0.55199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 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2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 -0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 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1.01962 D60 -3.11780 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D61 1.06215 -0.00000 -0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 -0.00000 -0.00000 -0.00000 -0.00001 1.92781 D64 -1.24511 -0.00000 -0.00000 -0.00000 -0.00001 -1.24512 D65 -2.17214 -0.00000 -0.00000 -0.00000 -0.00001 -2.17215 D66 0.93812 -0.00000 -0.00000 -0.00000 -0.00001 0.93811 D67 -0.10991 -0.00000 -0.00000 -0.00000 -0.00001 -0.10992 D68 3.00035 -0.00000 -0.00000 -0.00000 -0.00001 3.00035 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 -0.00000 0.00000 -0.00000 3.13900 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 -0.00000 -0.00000 0.00000 0.00000 -3.11766 D90 0.02429 -0.00000 -0.00000 0.00000 0.00000 0.02429 D91 0.02307 -0.00000 -0.00000 0.00000 0.00000 0.02307 D92 -3.11817 -0.00000 -0.00000 0.00000 0.00000 -3.11817 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.665358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714660 2.562760 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112137 -1.438039 4 8 0 -0.873535 0.290060 -1.258578 5 7 0 -2.130556 2.040723 0.730548 6 7 0 1.550235 -1.017781 0.229943 7 7 0 -1.823202 2.743064 -0.382394 8 7 0 -3.484583 3.761606 0.750834 9 7 0 8.660754 0.930116 -1.670610 10 6 0 -1.561270 -0.209894 -0.138841 11 6 0 -0.886741 -1.562346 0.256227 12 6 0 -1.438030 0.801601 1.025503 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513836 -0.940637 15 6 0 0.478390 -1.383427 0.866273 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519361 -0.242654 -1.770086 18 6 0 2.652131 -0.968642 1.055300 19 6 0 -5.304182 -1.134731 0.170913 20 6 0 -4.851015 -0.456753 -2.113540 21 6 0 -3.121977 2.659733 1.390057 22 6 0 2.404191 -1.316167 2.361076 23 6 0 -5.722441 -0.899767 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326747 26 6 0 5.113888 -0.523084 1.273426 27 6 0 4.033623 -0.211635 -0.863693 28 6 0 6.325803 -0.139700 0.723533 29 6 0 5.240593 0.173381 -1.425477 30 6 0 6.396679 0.211795 -0.633151 31 6 0 7.644516 0.607686 -1.204990 32 1 0 -1.527090 -2.012022 1.021019 33 1 0 -0.380021 1.026587 1.182309 34 1 0 -1.859194 0.401376 1.947537 35 1 0 -0.152173 -2.100697 -1.710642 36 1 0 -1.796858 -2.678084 -1.370171 37 1 0 -0.403984 -3.479850 -0.623411 38 1 0 -1.072146 1.245337 -1.315327 39 1 0 -2.815607 0.095423 -2.522216 40 1 0 -5.989094 -1.482408 0.935021 41 1 0 -5.210901 -0.286367 -3.121927 42 1 0 -3.535383 2.283107 2.315326 43 1 0 3.087303 -1.361155 3.197149 44 1 0 -2.679784 4.528953 -1.089790 45 1 0 5.081122 -0.792697 2.323749 46 1 0 3.135069 -0.242888 -1.469303 47 1 0 7.219532 -0.111075 1.337588 48 1 0 5.294169 0.445133 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811785 7 N 5.930784 4.755722 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401232 4.786120 2.189804 9 N 9.352697 12.862539 15.805356 9.564628 11.110868 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916138 4.081968 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660021 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140558 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200955 6.618806 25 C 7.072917 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717201 12.437718 6.551448 7.703881 27 C 4.977163 8.087449 11.095528 4.948518 6.753653 28 C 6.077530 9.996664 13.545174 7.479566 8.732943 29 C 6.294673 9.450577 12.318238 6.117518 7.903749 30 C 6.767082 10.331818 13.496289 7.297486 8.827140 31 C 8.191656 11.723316 14.757304 8.524139 10.067370 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198535 36 H 4.784364 3.888793 5.444041 3.110443 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390254 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186133 6.699474 44 H 8.006083 6.396809 7.120197 4.610774 3.131544 45 H 4.433168 8.677566 12.667180 7.033019 7.910427 46 H 4.909700 7.483630 10.182665 4.049363 6.146628 47 H 6.775565 10.845075 14.532604 8.508743 9.613682 48 H 7.118542 9.938482 12.445923 6.288308 8.242820 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613533 10.717258 12.703934 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587868 2.428952 3.609079 10.453276 1.547258 13 C 4.676124 3.424843 4.416670 11.841367 1.535096 14 C 3.026078 5.383557 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939638 2.577686 17 C 5.504701 3.703668 4.731843 12.236849 2.548754 18 C 1.377609 5.989352 7.754174 6.865815 4.444595 19 C 6.855669 5.240293 5.255604 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589978 3.844840 21 C 6.058014 2.198941 1.324467 12.296016 3.606673 22 C 2.315168 6.471076 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502386 14.509182 4.332998 24 C 2.454815 6.710205 8.605057 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752164 4.127460 26 C 3.746092 7.844277 9.621090 4.833156 6.830104 27 C 2.830747 6.577560 8.655447 4.833741 5.641653 28 C 4.880646 8.714337 10.557680 3.511186 7.934389 29 C 4.216399 7.588708 9.681962 3.511445 6.933085 30 C 5.073935 8.604455 10.590369 2.591977 7.984430 31 C 6.468496 9.740338 11.731552 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968557 2.734477 4.159905 9.480720 2.160943 34 H 4.072879 3.303540 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064480 5.510467 6.986894 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134787 3.502390 38 H 3.792946 1.917717 4.052220 9.744482 1.934181 39 H 5.279600 3.545943 4.959968 11.538146 2.710545 40 H 7.586467 6.078228 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000320 4.714281 42 H 6.411567 3.228129 2.153178 12.902094 4.016853 43 H 3.359286 7.332858 8.684286 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912044 4.961053 45 H 4.111186 8.215504 9.827870 5.633539 7.108121 46 H 2.449407 5.889120 8.048899 5.652403 4.881272 47 H 5.847215 9.637193 11.398247 3.494347 8.904611 48 H 4.844644 7.766203 9.923082 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583223 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689086 8.337988 6.625887 4.732209 27 C 5.223852 5.876623 7.086701 5.359251 4.123780 28 C 7.366348 7.826514 9.445899 7.697995 5.979922 29 C 6.586737 7.141846 8.356894 6.633962 5.509478 30 C 7.548959 8.030048 9.459900 7.706662 6.310242 31 C 8.923371 9.354429 10.760411 9.011868 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835683 8.595081 6.947584 4.863984 46 H 4.570928 5.313026 6.256323 4.578590 3.716677 47 H 8.305853 8.711128 10.422621 8.681133 6.876337 48 H 7.049106 7.595974 8.616035 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309090 6.827700 4.543819 4.997725 22 C 6.662663 7.301191 1.373790 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250696 5.585239 5.076680 26 C 9.127135 9.158307 2.511244 10.494085 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975467 28 C 10.326675 10.156573 3.780618 11.685547 11.535630 29 C 9.462904 8.776595 3.762792 10.744854 10.134646 30 C 10.483253 9.991346 4.273867 11.805499 11.364381 31 C 11.829931 11.210466 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102596 4.405539 5.371459 43 H 7.581447 8.341012 2.220576 8.923362 9.593657 44 H 5.798578 4.892435 7.953256 6.368214 5.533495 45 H 9.240332 9.540982 2.745890 10.611608 10.883462 46 H 7.391801 6.661224 2.670874 8.643301 8.014882 47 H 11.250936 11.180285 4.655777 12.619525 12.558977 48 H 9.811075 8.868337 4.630101 11.037148 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823426 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946840 0.000000 26 C 8.830254 3.025627 11.106183 1.403779 9.024807 27 C 8.032854 3.778118 9.783944 1.403215 7.807796 28 C 9.876316 4.409610 12.213751 2.425955 9.857744 29 C 9.167428 4.960032 11.019378 2.426836 8.751944 30 C 10.034470 5.219198 12.180152 2.803776 9.737849 31 C 11.263327 6.624126 13.451895 4.232350 10.817656 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663792 3.871283 34 H 2.646806 4.614912 5.108097 6.065308 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355653 7.593195 38 H 3.677149 5.671168 5.124532 5.635071 3.138957 39 H 4.687795 7.285974 3.372928 7.434839 4.276839 40 H 5.058137 8.515192 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175751 8.213065 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471493 44 H 3.136743 8.480607 6.223377 8.508399 1.081491 45 H 8.948848 2.727888 11.342885 2.165832 9.369454 46 H 7.466711 4.044491 8.888289 2.147339 7.141187 47 H 10.706397 5.068263 13.198814 3.408811 10.746618 48 H 9.522075 5.902193 11.179454 3.409985 8.886775 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709011 5.019917 6.821933 6.254582 7.062821 34 H 7.066323 6.557750 8.293679 7.863598 8.651898 35 H 6.254991 4.669772 7.192697 5.859579 7.028234 36 H 7.706558 6.350938 8.763824 7.593394 8.719441 37 H 6.541205 5.516459 7.632882 6.771311 7.738046 38 H 6.935125 5.328754 7.797751 6.404053 7.570794 39 H 8.812850 7.053860 9.703378 8.130884 9.404697 40 H 11.149485 10.261827 12.389684 11.593940 12.599082 41 H 11.223921 9.516640 12.161603 10.598256 11.881838 42 H 9.152604 8.580196 10.278462 9.770481 10.565496 43 H 2.917211 4.325201 4.254247 5.325423 5.300693 44 H 9.583798 8.221565 10.304613 9.045223 10.061241 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382593 3.251911 0.000000 34 H 10.015063 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530193 4.581160 3.546192 40 H 13.957917 4.494147 6.149627 4.650796 6.438280 41 H 13.028266 5.806233 6.602098 6.116077 5.556460 42 H 11.840177 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397765 5.926849 44 H 11.044491 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844876 5.868284 7.052327 6.736063 46 H 4.596569 5.573802 4.582408 6.085436 3.783604 47 H 2.676179 8.956406 7.685804 9.113611 8.221456 48 H 2.676178 8.048918 6.775394 8.409872 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300573 42 H 6.420184 7.187038 4.508452 5.357784 4.701600 43 H 6.815405 5.592373 6.667627 8.347281 9.354833 44 H 7.266329 8.338927 3.662991 4.661167 7.154568 45 H 8.031584 6.781809 7.433650 9.307549 11.178280 46 H 5.501265 4.870149 4.465331 6.052572 9.516697 47 H 9.757909 8.562252 8.810774 10.753825 13.285722 48 H 7.826650 7.162441 6.520254 8.117454 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610403 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654934 9.149033 2.249730 10.010188 0.000000 46 H 8.508130 8.074590 4.798810 7.531734 4.298448 47 H 13.207333 11.061477 4.700637 11.199040 2.451514 48 H 10.550397 10.211783 6.348172 9.065243 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114397870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3198 2894. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003121 -0.000002147 2 9 0.000000326 -0.000002331 -0.000000701 3 9 -0.000000113 0.000001423 -0.000000195 4 8 -0.000000201 0.000001466 0.000000580 5 7 0.000000054 -0.000001046 0.000002912 6 7 0.000000091 -0.000000205 -0.000001439 7 7 -0.000000185 0.000000405 0.000003680 8 7 -0.000000039 -0.000001116 0.000005251 9 7 -0.000000314 0.000002435 -0.000000014 10 6 0.000000027 0.000000068 0.000000092 11 6 0.000000099 -0.000000365 -0.000001700 12 6 0.000000118 -0.000001391 0.000001323 13 6 0.000000012 0.000000443 -0.000000009 14 6 -0.000000023 0.000001090 -0.000002857 15 6 0.000000099 -0.000001106 -0.000001605 16 6 0.000000029 -0.000000798 -0.000000394 17 6 -0.000000302 0.000001985 0.000000272 18 6 0.000000229 -0.000001227 -0.000001314 19 6 0.000000039 -0.000000477 -0.000000545 20 6 -0.000000320 0.000002329 0.000000313 21 6 0.000000001 -0.000001808 0.000003879 22 6 0.000000402 -0.000002826 -0.000001848 23 6 -0.000000107 0.000001105 -0.000000148 24 6 0.000000117 -0.000000445 -0.000001143 25 6 -0.000000230 0.000000208 0.000005179 26 6 0.000000248 -0.000001347 -0.000001284 27 6 -0.000000123 0.000001234 -0.000000780 28 6 0.000000089 -0.000000622 -0.000000982 29 6 -0.000000213 0.000001980 -0.000000461 30 6 -0.000000108 0.000001053 -0.000000546 31 6 -0.000000163 0.000001828 -0.000000294 32 1 0.000000240 -0.000001355 -0.000002122 33 1 0.000000137 -0.000001495 0.000001431 34 1 0.000000261 -0.000002513 0.000000901 35 1 -0.000000152 0.000002077 -0.000002448 36 1 -0.000000085 0.000001575 -0.000002912 37 1 0.000000070 0.000000722 -0.000004099 38 1 -0.000000266 0.000001555 0.000001818 39 1 -0.000000370 0.000002942 0.000000647 40 1 0.000000216 -0.000001450 -0.000000822 41 1 -0.000000441 0.000003567 0.000000546 42 1 0.000000232 -0.000003044 0.000003466 43 1 0.000000505 -0.000003809 -0.000002058 44 1 -0.000000377 0.000001179 0.000006086 45 1 0.000000383 -0.000002642 -0.000001622 46 1 -0.000000225 0.000001928 -0.000000658 47 1 0.000000195 -0.000001329 -0.000001098 48 1 -0.000000390 0.000003273 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= -3.87D-11 DEPred=-2.67D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.29201393D-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= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 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0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.514546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714691 2.562757 2 9 0 -3.569172 -1.142491 1.732035 3 9 0 -7.010387 -1.112125 -1.438015 4 8 0 -0.873535 0.290037 -1.258592 5 7 0 -2.130536 2.040723 0.730526 6 7 0 1.550230 -1.017788 0.229946 7 7 0 -1.823185 2.743052 -0.382424 8 7 0 -3.484550 3.761617 0.750808 9 7 0 8.660734 0.930176 -1.670592 10 6 0 -1.561268 -0.209904 -0.138848 11 6 0 -0.886745 -1.562357 0.256228 12 6 0 -1.438016 0.801599 1.025488 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805344 -2.513854 -0.940631 15 6 0 0.478386 -1.383441 0.866274 16 6 0 -3.968976 -0.907360 0.461954 17 6 0 -3.519365 -0.242668 -1.770084 18 6 0 2.652128 -0.968655 1.055303 19 6 0 -5.304185 -1.134715 0.170930 20 6 0 -4.851023 -0.456762 -2.113531 21 6 0 -3.121947 2.659747 1.390037 22 6 0 2.404189 -1.316195 2.361075 23 6 0 -5.722447 -0.899760 -1.130595 24 6 0 3.948810 -0.565557 0.491511 25 6 0 -2.665474 3.762669 -0.326780 26 6 0 5.113890 -0.523125 1.273421 27 6 0 4.033606 -0.211584 -0.863675 28 6 0 6.325801 -0.139725 0.723531 29 6 0 5.240572 0.173447 -1.425456 30 6 0 6.396666 0.211824 -0.633139 31 6 0 7.644499 0.607731 -1.204975 32 1 0 -1.527097 -2.012026 1.021022 33 1 0 -0.380004 1.026579 1.182287 34 1 0 -1.859178 0.401383 1.947527 35 1 0 -0.152178 -2.100722 -1.710637 36 1 0 -1.796867 -2.678098 -1.370165 37 1 0 -0.403998 -3.479869 -0.623399 38 1 0 -1.072142 1.245314 -1.315348 39 1 0 -2.815612 0.095397 -2.522221 40 1 0 -5.989095 -1.482379 0.935045 41 1 0 -5.210911 -0.286383 -3.121918 42 1 0 -3.535349 2.283133 2.315313 43 1 0 3.087302 -1.361187 3.197148 44 1 0 -2.679760 4.528941 -1.089830 45 1 0 5.081133 -0.792782 2.323733 46 1 0 3.135045 -0.242809 -1.469276 47 1 0 7.219537 -0.111131 1.337578 48 1 0 5.294139 0.445241 -2.474358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076041 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130621 4.811768 7 N 5.930804 4.755718 6.548566 2.772506 1.351440 8 N 7.156606 5.002024 6.401236 4.786121 2.189804 9 N 9.352697 12.862521 15.805351 9.564612 11.110815 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672708 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081976 6.380815 2.822686 5.029222 15 C 1.749959 4.146122 7.839967 3.023785 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400990 5.660010 19 C 6.536682 2.333962 2.345280 4.868686 4.524223 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959393 3.843694 6.111044 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140568 5.872931 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141176 5.200952 6.618782 25 C 7.072937 5.395923 6.623951 4.017274 2.090252 26 C 4.702434 8.717196 12.437720 6.551456 7.703879 27 C 4.977162 8.087430 11.095522 4.948496 6.753592 28 C 6.077531 9.996656 13.545174 7.479569 8.732929 29 C 6.294672 9.450557 12.318232 6.117494 7.903683 30 C 6.767082 10.331803 13.496286 7.297474 8.827097 31 C 8.191656 11.723299 14.757300 8.524125 10.067321 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271163 3.895880 7.443252 2.596913 2.072905 34 H 3.416400 2.313885 6.347247 3.356052 2.059650 35 H 4.384918 4.944295 6.934456 2.537800 5.198533 36 H 4.784357 3.888805 5.444049 3.110437 5.176052 37 H 3.821329 4.585819 7.064997 3.851769 5.940621 38 H 5.208349 4.606877 6.390252 0.977354 2.436899 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609891 5.841443 5.229011 41 H 8.360959 5.195103 2.599133 4.755742 5.453940 42 H 5.866914 3.475091 6.139310 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186145 6.699481 44 H 8.006104 6.396805 7.120195 4.610773 3.131544 45 H 4.433170 8.677568 12.667185 7.033038 7.910451 46 H 4.909698 7.483606 10.182656 4.049324 6.146543 47 H 6.775566 10.845070 14.532606 8.508751 9.613681 48 H 7.118541 9.938457 12.445913 6.288273 8.242733 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961538 2.254290 0.000000 9 N 7.613532 10.717204 12.703864 0.000000 10 C 3.235754 2.974539 4.501497 10.398815 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587850 2.428953 3.609079 10.453235 1.547258 13 C 4.676121 3.424841 4.416673 11.841353 1.535096 14 C 3.026086 5.383555 7.029982 10.099545 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317743 4.702920 12.939625 2.577687 17 C 5.504701 3.703667 4.731850 12.236841 2.548755 18 C 1.377609 5.989345 7.754160 6.865815 4.444593 19 C 6.855666 5.240289 5.255605 14.236360 3.867901 20 C 6.839786 4.733217 5.278864 13.589973 3.844841 21 C 6.057995 2.198941 1.324467 12.295952 3.606675 22 C 2.315168 6.471087 7.940679 7.774631 4.816466 23 C 7.399786 5.388329 5.502390 14.509175 4.332998 24 C 2.454814 6.710185 8.605028 5.395752 5.557409 25 C 6.398037 1.323694 1.353544 11.752100 4.127460 26 C 3.746091 7.844281 9.621086 4.833156 6.830106 27 C 2.830746 6.577498 8.655376 4.833741 5.641630 28 C 4.880645 8.714328 10.557661 3.511186 7.934386 29 C 4.216398 7.588639 9.681881 3.511445 6.933061 30 C 5.073934 8.604414 10.590315 2.591977 7.984416 31 C 6.468495 9.740289 11.731488 1.163402 9.303295 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159905 9.480673 2.160942 34 H 4.072861 3.303541 3.919839 11.137278 2.194398 35 H 2.799429 5.293257 7.178470 9.319622 2.833946 36 H 4.064486 5.510463 6.986897 11.066676 2.768326 37 H 3.257153 6.387245 7.988577 10.134815 3.502389 38 H 3.792941 1.917715 4.052220 9.744454 1.934181 39 H 5.279601 3.545944 4.959976 11.538139 2.710545 40 H 7.586464 6.078224 5.814309 15.074060 4.730549 41 H 7.581753 5.306505 5.862136 14.000318 4.714281 42 H 6.411548 3.228129 2.153177 12.902030 4.016856 43 H 3.359286 7.332871 8.684292 7.746508 5.836396 44 H 7.099353 2.103221 2.150446 11.911977 4.961052 45 H 4.111186 8.215536 9.827898 5.633539 7.108133 46 H 2.449406 5.889029 8.048803 5.652403 4.881237 47 H 5.847214 9.637199 11.398243 3.494347 8.904613 48 H 4.844643 7.766107 9.922974 3.495020 7.271893 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798010 5.178734 6.532363 24 C 4.942829 5.583201 7.054533 5.333748 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689083 8.337989 6.625885 4.732209 27 C 5.223852 5.876574 7.086685 5.359272 4.123779 28 C 7.366348 7.826501 9.445897 7.697997 5.979922 29 C 6.586736 7.141794 8.356877 6.633983 5.509477 30 C 7.548959 8.030014 9.459890 7.706674 6.310241 31 C 8.923370 9.354391 10.760399 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542968 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633683 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465551 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036970 7.289489 6.982584 45 H 6.362578 6.835700 8.595091 6.947574 4.863985 46 H 4.570927 5.312958 6.256299 4.578622 3.716675 47 H 8.305853 8.711125 10.422623 8.681131 6.876337 48 H 7.049105 7.595908 8.616012 6.950701 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309097 6.827685 4.543822 4.997732 22 C 6.662660 7.301194 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809783 1.470284 9.276024 9.177970 25 C 4.912270 4.342232 7.250688 5.585237 5.076682 26 C 9.127134 9.158312 2.511244 10.494084 10.524986 27 C 8.141420 7.607228 2.482764 9.440175 8.975460 28 C 10.326671 10.156575 3.780619 11.685544 11.535633 29 C 9.462887 8.776583 3.762792 10.744841 10.134638 30 C 10.483241 9.991341 4.273867 11.805490 11.364378 31 C 11.829918 11.210459 5.702423 13.137642 12.573651 32 H 2.737813 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631929 5.471890 5.749150 34 H 2.893266 4.122094 4.798432 4.169408 5.116614 35 H 4.551068 3.846278 4.098308 5.569259 4.994404 36 H 3.348169 3.009694 5.347770 4.130168 3.848999 37 H 4.528230 4.636795 4.296991 5.490222 5.579937 38 H 4.022991 2.899962 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102578 4.405546 5.371469 43 H 7.581445 8.341015 2.220576 8.923359 9.593659 44 H 5.798576 4.892436 7.953250 6.368211 5.533496 45 H 9.240338 9.540993 2.745891 10.611612 10.883472 46 H 7.391779 6.661206 2.670873 8.643285 8.014869 47 H 11.250935 11.180290 4.655777 12.619524 12.558982 48 H 9.811053 8.868319 4.630101 11.037131 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078019 8.854795 0.000000 24 C 7.823396 2.538618 9.812040 0.000000 25 C 2.090996 7.662957 5.632890 7.946816 0.000000 26 C 8.830248 3.025629 11.106185 1.403779 9.024809 27 C 8.032788 3.778118 9.783935 1.403216 7.807728 28 C 9.876296 4.409612 12.213751 2.425954 9.857731 29 C 9.167355 4.960032 11.019369 2.426836 8.751866 30 C 10.034419 5.219199 12.180147 2.803776 9.737800 31 C 11.263268 6.624127 13.451889 4.232350 10.817597 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663765 3.871284 34 H 2.646806 4.614910 5.108097 6.065285 4.137732 35 H 6.410599 4.871276 5.727710 4.901457 6.527716 36 H 6.153629 5.781506 4.316255 6.398552 6.582296 37 H 7.009711 4.634057 5.932968 5.355667 7.593195 38 H 3.677149 5.671181 5.124530 5.635064 3.138957 39 H 4.687802 7.285979 3.372928 7.434840 4.276843 40 H 5.058139 8.515187 2.162733 9.989957 6.336339 41 H 5.779377 9.439993 2.145523 9.850649 5.539573 42 H 1.081145 6.945168 5.175760 8.213033 3.150613 43 H 7.615007 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223375 8.508377 1.081491 45 H 8.948869 2.727890 11.342891 2.165832 9.369487 46 H 7.466622 4.044490 8.888276 2.147339 7.141091 47 H 10.706391 5.068264 13.198817 3.408811 10.746621 48 H 9.521979 5.902193 11.179440 3.409985 8.886668 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709007 5.019857 6.821917 6.254521 7.062780 34 H 7.066315 6.557704 8.293663 7.863550 8.651863 35 H 6.254988 4.669793 7.192697 5.859600 7.028245 36 H 7.706557 6.350955 8.763826 7.593412 8.719452 37 H 6.541203 5.516497 7.632888 6.771349 7.738069 38 H 6.935134 5.328716 7.797751 6.404012 7.570773 39 H 8.812858 7.053850 9.703382 8.130872 9.404694 40 H 11.149482 10.261815 12.389679 11.593927 12.599072 41 H 11.223928 9.516635 12.161608 10.598251 11.881838 42 H 9.152592 8.580131 10.278438 9.770409 10.565444 43 H 2.917214 4.325201 4.254249 5.325424 5.300694 44 H 9.583803 8.221496 10.304603 9.045143 10.061191 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382548 3.251914 0.000000 34 H 10.015025 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749373 0.000000 36 H 9.998167 2.496839 4.716688 4.527049 1.776031 37 H 9.045717 2.473871 4.854807 4.877635 1.774132 38 H 8.740625 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319267 4.530194 4.581161 3.546194 40 H 13.957906 4.494146 6.149626 4.650796 6.438291 41 H 13.028265 5.806228 6.602099 6.116078 5.556467 42 H 11.840118 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667259 5.397765 5.926845 44 H 11.044431 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868305 7.052339 6.736052 46 H 4.596569 5.573803 4.582325 6.085375 3.783640 47 H 2.676179 8.956406 7.685801 9.113604 8.221452 48 H 2.676178 8.048919 6.775316 8.409812 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931381 6.132864 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420194 7.187042 4.508454 5.357793 4.701605 43 H 6.815402 5.592367 6.667641 8.347288 9.354827 44 H 7.266326 8.338925 3.662990 4.661170 7.154564 45 H 8.031575 6.781791 7.433676 9.307563 11.178281 46 H 5.501292 4.870204 4.465269 6.052553 9.516682 47 H 9.757906 8.562249 8.810783 10.753833 13.285719 48 H 7.826676 7.162492 6.520196 8.117435 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610401 0.000000 44 H 5.807190 4.167815 9.291436 0.000000 45 H 11.654945 9.149048 2.249734 10.010225 0.000000 46 H 8.508120 8.074506 4.798809 7.531635 4.298448 47 H 13.207341 11.061466 4.700639 11.199047 2.451514 48 H 10.550388 10.211692 6.348172 9.065130 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120293797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3375 1644. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000384 -0.000003202 -0.000001964 2 9 0.000000308 -0.000002319 -0.000000797 3 9 -0.000000213 0.000001407 -0.000000234 4 8 -0.000000198 0.000001516 0.000000644 5 7 -0.000000135 -0.000000994 0.000003073 6 7 0.000000070 -0.000000274 -0.000001241 7 7 -0.000000105 0.000000294 0.000003813 8 7 -0.000000083 -0.000001163 0.000005374 9 7 -0.000000315 0.000002413 -0.000000013 10 6 -0.000000096 0.000000093 0.000000068 11 6 0.000000116 -0.000000420 -0.000001642 12 6 0.000000124 -0.000001347 0.000001306 13 6 -0.000000127 0.000000374 0.000000082 14 6 -0.000000021 0.000001128 -0.000002844 15 6 0.000000329 -0.000000980 -0.000001825 16 6 0.000000223 -0.000000729 -0.000000554 17 6 -0.000000173 0.000001985 0.000000446 18 6 0.000000184 -0.000001165 -0.000001728 19 6 0.000000115 -0.000000498 -0.000000435 20 6 -0.000000224 0.000002381 0.000000204 21 6 0.000000165 -0.000001941 0.000003759 22 6 0.000000417 -0.000002769 -0.000001881 23 6 -0.000000192 0.000001057 -0.000000077 24 6 0.000000069 -0.000000435 -0.000001217 25 6 -0.000000273 0.000000337 0.000005038 26 6 0.000000059 -0.000001367 -0.000001297 27 6 -0.000000149 0.000001176 -0.000000579 28 6 0.000000154 -0.000000633 -0.000000852 29 6 -0.000000397 0.000001948 -0.000000540 30 6 -0.000000221 0.000001012 -0.000000540 31 6 0.000000069 0.000001921 -0.000000398 32 1 0.000000244 -0.000001348 -0.000002144 33 1 0.000000118 -0.000001500 0.000001436 34 1 0.000000290 -0.000002488 0.000000855 35 1 -0.000000166 0.000002056 -0.000002436 36 1 -0.000000068 0.000001574 -0.000002909 37 1 0.000000073 0.000000718 -0.000004107 38 1 -0.000000235 0.000001519 0.000001790 39 1 -0.000000407 0.000002948 0.000000650 40 1 0.000000196 -0.000001462 -0.000000827 41 1 -0.000000469 0.000003571 0.000000520 42 1 0.000000258 -0.000003027 0.000003379 43 1 0.000000567 -0.000003814 -0.000001960 44 1 -0.000000369 0.000001205 0.000006072 45 1 0.000000379 -0.000002620 -0.000001608 46 1 -0.000000166 0.000001916 -0.000000641 47 1 0.000000242 -0.000001307 -0.000001089 48 1 -0.000000352 0.000003252 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 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 0.000000048 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= -2.14D-11 DEPred=-2.51D-12 R= 8.50D+00 Trust test= 8.50D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.58687700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11098 0.88902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.778811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714678 2.562755 2 9 0 -3.569173 -1.142503 1.732029 3 9 0 -7.010383 -1.112128 -1.438026 4 8 0 -0.873535 0.290051 -1.258585 5 7 0 -2.130546 2.040722 0.730540 6 7 0 1.550233 -1.017785 0.229942 7 7 0 -1.823195 2.743059 -0.382405 8 7 0 -3.484566 3.761610 0.750828 9 7 0 8.660746 0.930143 -1.670600 10 6 0 -1.561269 -0.209899 -0.138846 11 6 0 -0.886743 -1.562352 0.256224 12 6 0 -1.438022 0.801599 1.025496 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513844 -0.940639 15 6 0 0.478388 -1.383435 0.866270 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519364 -0.242658 -1.770085 18 6 0 2.652129 -0.968649 1.055300 19 6 0 -5.304183 -1.134722 0.170921 20 6 0 -4.851020 -0.456754 -2.113535 21 6 0 -3.121961 2.659738 1.390052 22 6 0 2.404189 -1.316182 2.361073 23 6 0 -5.722445 -0.899761 -1.130603 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665488 3.762672 -0.326757 26 6 0 5.113885 -0.523087 1.273427 27 6 0 4.033619 -0.211627 -0.863689 28 6 0 6.325799 -0.139696 0.723537 29 6 0 5.240587 0.173396 -1.425471 30 6 0 6.396674 0.211808 -0.633144 31 6 0 7.644509 0.607706 -1.204981 32 1 0 -1.527094 -2.012025 1.021017 33 1 0 -0.380012 1.026581 1.182298 34 1 0 -1.859184 0.401376 1.947533 35 1 0 -0.152175 -2.100706 -1.710644 36 1 0 -1.796863 -2.678088 -1.370174 37 1 0 -0.403991 -3.479858 -0.623412 38 1 0 -1.072145 1.245327 -1.315336 39 1 0 -2.815611 0.095413 -2.522218 40 1 0 -5.989094 -1.482394 0.935033 41 1 0 -5.210907 -0.286371 -3.121922 42 1 0 -3.535364 2.283116 2.315325 43 1 0 3.087301 -1.361174 3.197147 44 1 0 -2.679774 4.528948 -1.089802 45 1 0 5.081120 -0.792707 2.323749 46 1 0 3.135065 -0.242879 -1.469299 47 1 0 7.219528 -0.111073 1.337592 48 1 0 5.294163 0.445155 -2.474382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076030 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811777 7 N 5.930793 4.755719 6.548566 2.772506 1.351440 8 N 7.156595 5.002024 6.401234 4.786121 2.189804 9 N 9.352697 12.862530 15.805356 9.564623 11.110844 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672698 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980051 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959383 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140563 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141177 5.200955 6.618793 25 C 7.072926 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437718 6.551449 7.703870 27 C 4.977163 8.087443 11.095529 4.948514 6.753634 28 C 6.077531 9.996657 13.545173 7.479565 8.732928 29 C 6.294672 9.450570 12.318239 6.117512 7.903727 30 C 6.767082 10.331811 13.496289 7.297482 8.827120 31 C 8.191656 11.723308 14.757304 8.524134 10.067347 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271151 3.895880 7.443252 2.596912 2.072905 34 H 3.416391 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944292 6.934452 2.537801 5.198534 36 H 4.784361 3.888800 5.444046 3.110440 5.176052 37 H 3.821337 4.585816 7.064996 3.851770 5.940621 38 H 5.208341 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866904 3.475089 6.139307 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186139 6.699476 44 H 8.006092 6.396806 7.120195 4.610774 3.131544 45 H 4.433168 8.677561 12.667179 7.033022 7.910421 46 H 4.909700 7.483624 10.182666 4.049357 6.146607 47 H 6.775565 10.845068 14.532603 8.508743 9.613668 48 H 7.118542 9.938474 12.445924 6.288300 8.242794 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717235 12.703903 0.000000 10 C 3.235758 2.974539 4.501497 10.398826 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587859 2.428952 3.609079 10.453257 1.547258 13 C 4.676123 3.424841 4.416672 11.841362 1.535096 14 C 3.026082 5.383556 7.029981 10.099538 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939633 2.577687 17 C 5.504702 3.703667 4.731847 12.236848 2.548755 18 C 1.377609 5.989349 7.754166 6.865815 4.444594 19 C 6.855668 5.240290 5.255604 14.236367 3.867901 20 C 6.839787 4.733217 5.278861 13.589979 3.844840 21 C 6.058005 2.198941 1.324467 12.295986 3.606674 22 C 2.315168 6.471081 7.940674 7.774630 4.816463 23 C 7.399787 5.388329 5.502388 14.509181 4.332998 24 C 2.454815 6.710196 8.605042 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752137 4.127460 26 C 3.746092 7.844270 9.621076 4.833156 6.830101 27 C 2.830747 6.577543 8.655426 4.833741 5.641647 28 C 4.880646 8.714326 10.557660 3.511186 7.934385 29 C 4.216399 7.588687 9.681935 3.511445 6.933078 30 C 5.073935 8.604438 10.590344 2.591977 7.984424 31 C 6.468496 9.740317 11.731523 1.163402 9.303305 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968545 2.734478 4.159905 9.480698 2.160943 34 H 4.072869 3.303541 3.919839 11.137299 2.194398 35 H 2.799426 5.293258 7.178470 9.319616 2.833946 36 H 4.064483 5.510464 6.986896 11.066670 2.768327 37 H 3.257147 6.387246 7.988576 10.134800 3.502389 38 H 3.792945 1.917716 4.052221 9.744472 1.934181 39 H 5.279601 3.545943 4.959973 11.538146 2.710545 40 H 7.586466 6.078224 5.814307 15.074067 4.730549 41 H 7.581753 5.306504 5.862132 14.000322 4.714281 42 H 6.411557 3.228129 2.153177 12.902063 4.016855 43 H 3.359286 7.332864 8.684287 7.746508 5.836394 44 H 7.099361 2.103221 2.150446 11.912016 4.961052 45 H 4.111186 8.215502 9.827862 5.633539 7.108120 46 H 2.449406 5.889100 8.048877 5.652403 4.881265 47 H 5.847215 9.637183 11.398228 3.494347 8.904608 48 H 4.844644 7.766177 9.923051 3.495020 7.271917 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583211 7.054536 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689077 8.337986 6.625890 4.732209 27 C 5.223852 5.876606 7.086697 5.359258 4.123780 28 C 7.366349 7.826502 9.445896 7.697999 5.979922 29 C 6.586737 7.141828 8.356890 6.633969 5.509477 30 C 7.548960 8.030032 9.459896 7.706668 6.310242 31 C 8.923371 9.354411 10.760406 9.011875 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835677 8.595081 6.947586 4.863985 46 H 4.570928 5.313008 6.256320 4.578597 3.716676 47 H 8.305853 8.711116 10.422619 8.681137 6.876337 48 H 7.049106 7.595953 8.616031 6.950681 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827691 4.543820 4.997729 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276027 9.177971 25 C 4.912269 4.342231 7.250692 5.585236 5.076681 26 C 9.127132 9.158307 2.511244 10.494082 10.524982 27 C 8.141431 7.607238 2.482764 9.440184 8.975468 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462899 8.776594 3.762792 10.744851 10.134647 30 C 10.483248 9.991346 4.273867 11.805496 11.364381 31 C 11.829926 11.210465 5.702423 13.137649 12.573655 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122094 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102585 4.405543 5.371466 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798576 4.892435 7.953253 6.368211 5.533495 45 H 9.240330 9.540983 2.745891 10.611605 10.883463 46 H 7.391797 6.661223 2.670874 8.643299 8.014882 47 H 11.250932 11.180285 4.655777 12.619522 12.558977 48 H 9.811070 8.868336 4.630101 11.037146 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823410 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632889 7.946829 0.000000 26 C 8.830239 3.025628 11.106182 1.403779 9.024797 27 C 8.032833 3.778118 9.783943 1.403216 7.807777 28 C 9.876296 4.409611 12.213750 2.425955 9.857729 29 C 9.167403 4.960032 11.019377 2.426837 8.751920 30 C 10.034445 5.219198 12.180151 2.803776 9.737828 31 C 11.263299 6.624126 13.451894 4.232350 10.817631 32 H 4.950269 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824896 6.132038 4.663777 3.871284 34 H 2.646806 4.614908 5.108097 6.065295 4.137732 35 H 6.410598 4.871279 5.727706 4.901455 6.527717 36 H 6.153626 5.781507 4.316252 6.398549 6.582296 37 H 7.009710 4.634061 5.932966 5.355661 7.593195 38 H 3.677149 5.671174 5.124531 5.635069 3.138957 39 H 4.687800 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515188 2.162733 9.989960 6.336338 41 H 5.779374 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175756 8.213047 3.150613 43 H 7.615002 1.080595 9.826187 2.948847 8.471498 44 H 3.136743 8.480612 6.223375 8.508389 1.081491 45 H 8.948838 2.727889 11.342884 2.165832 9.369450 46 H 7.466689 4.044491 8.888289 2.147339 7.141166 47 H 10.706378 5.068263 13.198813 3.408811 10.746604 48 H 9.522046 5.902193 11.179453 3.409985 8.886746 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019896 6.821917 6.254560 7.062801 34 H 7.066311 6.557734 8.293665 7.863580 8.651880 35 H 6.254994 4.669778 7.192701 5.859586 7.028240 36 H 7.706561 6.350943 8.763828 7.593400 8.719447 37 H 6.541211 5.516471 7.632891 6.771324 7.738058 38 H 6.935125 5.328745 7.797747 6.404042 7.570786 39 H 8.812853 7.053860 9.703379 8.130884 9.404698 40 H 11.149481 10.261824 12.389679 11.593937 12.599078 41 H 11.223924 9.516642 12.161606 10.598258 11.881841 42 H 9.152586 8.580173 10.278440 9.770455 10.565470 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583790 8.221547 10.304600 9.045200 10.061220 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382571 3.251913 0.000000 34 H 10.015044 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045704 2.473871 4.854808 4.877635 1.774132 38 H 8.740641 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319269 4.530194 4.581161 3.546193 40 H 13.957913 4.494147 6.149626 4.650796 6.438287 41 H 13.028268 5.806230 6.602098 6.116078 5.556464 42 H 11.840149 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667253 5.397763 5.926848 44 H 11.044466 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868277 7.052319 6.736065 46 H 4.596569 5.573802 4.582385 6.085419 3.783612 47 H 2.676179 8.956407 7.685791 9.113597 8.221459 48 H 2.676178 8.048918 6.775369 8.409852 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357790 4.701603 43 H 6.815404 5.592371 6.667634 8.347284 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154564 45 H 8.031586 6.781812 7.433653 9.307552 11.178276 46 H 5.501271 4.870162 4.465319 6.052572 9.516695 47 H 9.757913 8.562259 8.810771 10.753827 13.285717 48 H 7.826657 7.162456 6.520241 8.117453 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807188 4.167815 9.291428 0.000000 45 H 11.654936 9.149019 2.249731 10.010186 0.000000 46 H 8.508132 8.074568 4.798810 7.531713 4.298448 47 H 13.207336 11.061456 4.700637 11.199028 2.451514 48 H 10.550400 10.211754 6.348173 9.065213 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116960366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2541 997. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000513 -0.000003127 -0.000002109 2 9 0.000000321 -0.000002325 -0.000000750 3 9 -0.000000129 0.000001420 -0.000000202 4 8 -0.000000201 0.000001482 0.000000604 5 7 0.000000116 -0.000001063 0.000002813 6 7 0.000000100 -0.000000210 -0.000001458 7 7 -0.000000247 0.000000407 0.000003787 8 7 -0.000000076 -0.000001044 0.000005194 9 7 -0.000000303 0.000002436 -0.000000018 10 6 0.000000022 0.000000113 0.000000075 11 6 0.000000139 -0.000000406 -0.000001683 12 6 0.000000101 -0.000001342 0.000001322 13 6 -0.000000005 0.000000416 0.000000039 14 6 -0.000000023 0.000001090 -0.000002854 15 6 0.000000121 -0.000001082 -0.000001595 16 6 0.000000077 -0.000000799 -0.000000375 17 6 -0.000000326 0.000001992 0.000000249 18 6 0.000000245 -0.000001216 -0.000001339 19 6 0.000000050 -0.000000481 -0.000000523 20 6 -0.000000289 0.000002338 0.000000306 21 6 0.000000030 -0.000001848 0.000003898 22 6 0.000000365 -0.000002817 -0.000001893 23 6 -0.000000133 0.000001098 -0.000000166 24 6 0.000000101 -0.000000447 -0.000001159 25 6 -0.000000183 0.000000162 0.000005172 26 6 0.000000227 -0.000001350 -0.000001289 27 6 -0.000000141 0.000001224 -0.000000726 28 6 0.000000102 -0.000000633 -0.000000970 29 6 -0.000000228 0.000001995 -0.000000487 30 6 -0.000000134 0.000001036 -0.000000524 31 6 -0.000000141 0.000001839 -0.000000309 32 1 0.000000232 -0.000001351 -0.000002126 33 1 0.000000130 -0.000001501 0.000001434 34 1 0.000000260 -0.000002517 0.000000895 35 1 -0.000000152 0.000002076 -0.000002450 36 1 -0.000000087 0.000001577 -0.000002913 37 1 0.000000070 0.000000722 -0.000004100 38 1 -0.000000257 0.000001543 0.000001814 39 1 -0.000000370 0.000002944 0.000000660 40 1 0.000000211 -0.000001455 -0.000000815 41 1 -0.000000443 0.000003565 0.000000548 42 1 0.000000216 -0.000003062 0.000003490 43 1 0.000000525 -0.000003809 -0.000002044 44 1 -0.000000379 0.000001184 0.000006092 45 1 0.000000369 -0.000002654 -0.000001629 46 1 -0.000000217 0.000001939 -0.000000658 47 1 0.000000205 -0.000001336 -0.000001104 48 1 -0.000000387 0.000003276 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 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 0.000000021 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 7.46D-11 DEPred=-1.78D-11 R=-4.19D+00 Trust test=-4.19D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.25591322D-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: 0.68796 0.31204 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 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 -0.00000 0.00684 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92412 0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 0.00000 0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 -0.00000 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3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.105336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714671 2.562759 2 9 0 -3.569175 -1.142504 1.732028 3 9 0 -7.010381 -1.112133 -1.438030 4 8 0 -0.873534 0.290052 -1.258582 5 7 0 -2.130549 2.040723 0.730540 6 7 0 1.550233 -1.017784 0.229944 7 7 0 -1.823195 2.743060 -0.382405 8 7 0 -3.484571 3.761610 0.750824 9 7 0 8.660747 0.930138 -1.670604 10 6 0 -1.561269 -0.209898 -0.138844 11 6 0 -0.886743 -1.562350 0.256228 12 6 0 -1.438025 0.801601 1.025498 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805339 -2.513843 -0.940635 15 6 0 0.478388 -1.383432 0.866273 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519362 -0.242659 -1.770085 18 6 0 2.652130 -0.968647 1.055302 19 6 0 -5.304183 -1.134725 0.170919 20 6 0 -4.851018 -0.456757 -2.113537 21 6 0 -3.121966 2.659738 1.390049 22 6 0 2.404190 -1.316177 2.361076 23 6 0 -5.722443 -0.899765 -1.130606 24 6 0 3.948814 -0.565556 0.491507 25 6 0 -2.665489 3.762672 -0.326759 26 6 0 5.113888 -0.523099 1.273424 27 6 0 4.033616 -0.211616 -0.863686 28 6 0 6.325802 -0.139709 0.723532 29 6 0 5.240584 0.173406 -1.425469 30 6 0 6.396674 0.211806 -0.633147 31 6 0 7.644510 0.607702 -1.204985 32 1 0 -1.527093 -2.012023 1.021021 33 1 0 -0.380015 1.026584 1.182301 34 1 0 -1.859189 0.401378 1.947534 35 1 0 -0.152175 -2.100706 -1.710640 36 1 0 -1.796862 -2.678089 -1.370169 37 1 0 -0.403989 -3.479857 -0.623406 38 1 0 -1.072144 1.245329 -1.315334 39 1 0 -2.815609 0.095414 -2.522218 40 1 0 -5.989094 -1.482398 0.935029 41 1 0 -5.210904 -0.286373 -3.121924 42 1 0 -3.535371 2.283116 2.315320 43 1 0 3.087302 -1.361166 3.197149 44 1 0 -2.679774 4.528948 -1.089805 45 1 0 5.081126 -0.792729 2.323743 46 1 0 3.135060 -0.242858 -1.469293 47 1 0 7.219534 -0.111097 1.337584 48 1 0 5.294157 0.445174 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076029 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811779 7 N 5.930791 4.755721 6.548569 2.772506 1.351440 8 N 7.156595 5.002026 6.401234 4.786120 2.189804 9 N 9.352698 12.862532 15.805354 9.564622 11.110848 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672698 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400987 5.660017 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140562 5.872928 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141176 5.200954 6.618797 25 C 7.072924 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437719 6.551450 7.703881 27 C 4.977163 8.087442 11.095525 4.948509 6.753630 28 C 6.077531 9.996661 13.545174 7.479567 8.732938 29 C 6.294672 9.450570 12.318235 6.117508 7.903724 30 C 6.767082 10.331813 13.496288 7.297481 8.827124 31 C 8.191656 11.723310 14.757302 8.524133 10.067352 32 H 2.767174 2.330599 6.076445 3.305038 4.107711 33 H 3.271149 3.895880 7.443252 2.596913 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944290 6.934449 2.537802 5.198534 36 H 4.784361 3.888797 5.444043 3.110441 5.176052 37 H 3.821338 4.585814 7.064994 3.851770 5.940621 38 H 5.208339 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866906 3.475090 6.139304 4.881646 2.131621 43 H 2.446120 6.819317 11.113510 6.186137 6.699476 44 H 8.006090 6.396808 7.120198 4.610773 3.131544 45 H 4.433168 8.677567 12.667182 7.033026 7.910436 46 H 4.909699 7.483621 10.182661 4.049348 6.146596 47 H 6.775565 10.845074 14.532604 8.508746 9.613682 48 H 7.118542 9.938472 12.445918 6.288294 8.242787 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717238 12.703908 0.000000 10 C 3.235758 2.974539 4.501496 10.398826 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587861 2.428952 3.609079 10.453261 1.547258 13 C 4.676123 3.424843 4.416671 11.841362 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702919 12.939633 2.577687 17 C 5.504701 3.703668 4.731846 12.236846 2.548755 18 C 1.377609 5.989349 7.754169 6.865816 4.444594 19 C 6.855668 5.240292 5.255605 14.236366 3.867901 20 C 6.839786 4.733218 5.278860 13.589976 3.844841 21 C 6.058007 2.198941 1.324467 12.295993 3.606674 22 C 2.315168 6.471080 7.940676 7.774630 4.816463 23 C 7.399786 5.388331 5.502387 14.509179 4.332998 24 C 2.454814 6.710197 8.605046 5.395752 5.557414 25 C 6.398046 1.323694 1.353544 11.752140 4.127460 26 C 3.746092 7.844278 9.621089 4.833157 6.830105 27 C 2.830747 6.577536 8.655421 4.833741 5.641644 28 C 4.880646 8.714334 10.557673 3.511186 7.934388 29 C 4.216399 7.588682 9.681932 3.511445 6.933076 30 C 5.073934 8.604439 10.590349 2.591977 7.984425 31 C 6.468496 9.740319 11.731528 1.163402 9.303306 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968548 2.734477 4.159905 9.480704 2.160943 34 H 4.072872 3.303541 3.919839 11.137304 2.194398 35 H 2.799425 5.293259 7.178469 9.319614 2.833946 36 H 4.064482 5.510465 6.986895 11.066668 2.768327 37 H 3.257145 6.387247 7.988575 10.134797 3.502390 38 H 3.792944 1.917716 4.052220 9.744471 1.934181 39 H 5.279600 3.545943 4.959971 11.538143 2.710545 40 H 7.586466 6.078227 5.814309 15.074067 4.730549 41 H 7.581752 5.306506 5.862130 14.000319 4.714281 42 H 6.411560 3.228129 2.153178 12.902071 4.016854 43 H 3.359285 7.332862 8.684288 7.746508 5.836393 44 H 7.099362 2.103221 2.150446 11.912018 4.961052 45 H 4.111186 8.215515 9.827881 5.633539 7.108125 46 H 2.449406 5.889085 8.048863 5.652403 4.881259 47 H 5.847215 9.637195 11.398246 3.494347 8.904612 48 H 4.844644 7.766166 9.923041 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583215 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689086 8.337988 6.625886 4.732209 27 C 5.223852 5.876605 7.086695 5.359259 4.123780 28 C 7.366348 7.826510 9.445898 7.697995 5.979922 29 C 6.586736 7.141827 8.356888 6.633970 5.509477 30 C 7.548959 8.030036 9.459896 7.706666 6.310242 31 C 8.923371 9.354415 10.760406 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626152 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835690 8.595085 6.947580 4.863984 46 H 4.570927 5.313001 6.256314 4.578601 3.716676 47 H 8.305853 8.711127 10.422622 8.681132 6.876337 48 H 7.049106 7.595949 8.616026 6.950683 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309092 6.827695 4.543820 4.997727 22 C 6.662662 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809783 1.470284 9.276027 9.177970 25 C 4.912271 4.342230 7.250693 5.585239 5.076681 26 C 9.127135 9.158308 2.511244 10.494085 10.524983 27 C 8.141429 7.607234 2.482764 9.440182 8.975464 28 C 10.326674 10.156574 3.780619 11.685546 11.535631 29 C 9.462897 8.776590 3.762792 10.744849 10.134643 30 C 10.483248 9.991344 4.273867 11.805496 11.364379 31 C 11.829927 11.210464 5.702423 13.137648 12.573653 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846275 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803159 7.102590 4.405541 5.371462 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953253 6.368214 5.533496 45 H 9.240335 9.540986 2.745890 10.611610 10.883465 46 H 7.391792 6.661217 2.670874 8.643294 8.014876 47 H 11.250936 11.180287 4.655777 12.619525 12.558979 48 H 9.811067 8.868330 4.630101 11.037142 10.191578 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823415 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632890 7.946831 0.000000 26 C 8.830252 3.025628 11.106183 1.403779 9.024807 27 C 8.032830 3.778118 9.783940 1.403216 7.807770 28 C 9.876309 4.409611 12.213751 2.425955 9.857739 29 C 9.167401 4.960032 11.019374 2.426836 8.751914 30 C 10.034451 5.219198 12.180150 2.803776 9.737830 31 C 11.263306 6.624126 13.451892 4.232350 10.817634 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824897 6.132039 4.663782 3.871284 34 H 2.646806 4.614912 5.108097 6.065300 4.137732 35 H 6.410598 4.871279 5.727703 4.901453 6.527717 36 H 6.153625 5.781507 4.316250 6.398548 6.582296 37 H 7.009709 4.634060 5.932965 5.355658 7.593195 38 H 3.677149 5.671172 5.124532 5.635068 3.138957 39 H 4.687797 7.285976 3.372928 7.434839 4.276840 40 H 5.058138 8.515190 2.162733 9.989961 6.336341 41 H 5.779371 9.439992 2.145523 9.850647 5.539571 42 H 1.081145 6.945171 5.175753 8.213054 3.150613 43 H 7.615005 1.080595 9.826188 2.948847 8.471497 44 H 3.136743 8.480611 6.223377 8.508390 1.081491 45 H 8.948857 2.727889 11.342887 2.165832 9.369466 46 H 7.466678 4.044491 8.888284 2.147339 7.141151 47 H 10.706395 5.068263 13.198815 3.408811 10.746619 48 H 9.522039 5.902193 11.179448 3.409985 8.886734 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709010 5.019895 6.821927 6.254560 7.062806 34 H 7.066321 6.557733 8.293674 7.863580 8.651885 35 H 6.254990 4.669779 7.192697 5.859587 7.028238 36 H 7.706557 6.350944 8.763824 7.593400 8.719445 37 H 6.541204 5.516473 7.632884 6.771325 7.738055 38 H 6.935128 5.328739 7.797750 6.404037 7.570786 39 H 8.812853 7.053856 9.703379 8.130879 9.404696 40 H 11.149484 10.261822 12.389682 11.593935 12.599078 41 H 11.223924 9.516637 12.161605 10.598253 11.881838 42 H 9.152600 8.580172 10.278454 9.770455 10.565478 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583800 8.221538 10.304609 9.045192 10.061222 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382577 3.251912 0.000000 34 H 10.015050 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266259 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740640 4.034336 2.600976 3.460924 3.492643 39 H 10.555170 4.319271 4.530194 4.581160 3.546193 40 H 13.957913 4.494147 6.149626 4.650796 6.438284 41 H 13.028265 5.806231 6.602098 6.116077 5.556462 42 H 11.840156 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667253 5.397766 5.926848 44 H 11.044468 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868292 7.052333 6.736059 46 H 4.596569 5.573802 4.582378 6.085414 3.783617 47 H 2.676179 8.956407 7.685803 9.113609 8.221454 48 H 2.676178 8.048918 6.775365 8.409850 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187039 4.508452 5.357786 4.701601 43 H 6.815404 5.592370 6.667632 8.347283 9.354831 44 H 7.266328 8.338926 3.662990 4.661168 7.154567 45 H 8.031580 6.781802 7.433659 9.307554 11.178280 46 H 5.501275 4.870169 4.465307 6.052564 9.516691 47 H 9.757908 8.562250 8.810777 10.753828 13.285721 48 H 7.826659 7.162460 6.520232 8.117446 11.943674 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807189 4.167815 9.291426 0.000000 45 H 11.654938 9.149040 2.249732 10.010201 0.000000 46 H 8.508125 8.074559 4.798810 7.531696 4.298448 47 H 13.207336 11.061475 4.700638 11.199042 2.451514 48 H 10.550393 10.211749 6.348172 9.065200 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116467286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000454 -0.000003136 -0.000002129 2 9 0.000000302 -0.000002321 -0.000000764 3 9 -0.000000173 0.000001411 -0.000000214 4 8 -0.000000207 0.000001470 0.000000592 5 7 0.000000024 -0.000001019 0.000002949 6 7 0.000000060 -0.000000237 -0.000001354 7 7 -0.000000201 0.000000358 0.000003759 8 7 -0.000000051 -0.000001105 0.000005238 9 7 -0.000000266 0.000002446 -0.000000037 10 6 -0.000000013 0.000000049 0.000000108 11 6 0.000000105 -0.000000364 -0.000001672 12 6 0.000000109 -0.000001359 0.000001319 13 6 -0.000000051 0.000000426 -0.000000021 14 6 -0.000000021 0.000001093 -0.000002855 15 6 0.000000193 -0.000001083 -0.000001655 16 6 0.000000114 -0.000000781 -0.000000395 17 6 -0.000000243 0.000001983 0.000000352 18 6 0.000000194 -0.000001197 -0.000001466 19 6 0.000000076 -0.000000485 -0.000000494 20 6 -0.000000301 0.000002345 0.000000271 21 6 0.000000079 -0.000001891 0.000003851 22 6 0.000000419 -0.000002822 -0.000001848 23 6 -0.000000111 0.000001104 -0.000000141 24 6 0.000000099 -0.000000442 -0.000001165 25 6 -0.000000240 0.000000262 0.000005148 26 6 0.000000252 -0.000001339 -0.000001290 27 6 -0.000000094 0.000001238 -0.000000779 28 6 0.000000122 -0.000000587 -0.000001086 29 6 -0.000000134 0.000001973 -0.000000398 30 6 -0.000000055 0.000001073 -0.000000595 31 6 -0.000000389 0.000001760 -0.000000189 32 1 0.000000250 -0.000001352 -0.000002136 33 1 0.000000123 -0.000001493 0.000001435 34 1 0.000000270 -0.000002504 0.000000884 35 1 -0.000000156 0.000002071 -0.000002446 36 1 -0.000000080 0.000001575 -0.000002912 37 1 0.000000070 0.000000723 -0.000004105 38 1 -0.000000258 0.000001549 0.000001802 39 1 -0.000000377 0.000002943 0.000000646 40 1 0.000000207 -0.000001456 -0.000000817 41 1 -0.000000450 0.000003569 0.000000534 42 1 0.000000236 -0.000003036 0.000003452 43 1 0.000000543 -0.000003811 -0.000002008 44 1 -0.000000377 0.000001187 0.000006082 45 1 0.000000379 -0.000002638 -0.000001598 46 1 -0.000000212 0.000001922 -0.000000650 47 1 0.000000181 -0.000001325 -0.000001089 48 1 -0.000000400 0.000003256 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000018 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= -2.68D-11 DEPred=-2.11D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.82411490D-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: 0.60639 0.39361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 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3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.725892D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562756 2 9 0 -3.569174 -1.142502 1.732030 3 9 0 -7.010383 -1.112128 -1.438025 4 8 0 -0.873535 0.290049 -1.258585 5 7 0 -2.130545 2.040722 0.730538 6 7 0 1.550232 -1.017785 0.229943 7 7 0 -1.823193 2.743058 -0.382408 8 7 0 -3.484564 3.761612 0.750824 9 7 0 8.660744 0.930148 -1.670600 10 6 0 -1.561269 -0.209899 -0.138845 11 6 0 -0.886744 -1.562353 0.256226 12 6 0 -1.438022 0.801599 1.025495 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513845 -0.940637 15 6 0 0.478388 -1.383436 0.866272 16 6 0 -3.968977 -0.907365 0.461949 17 6 0 -3.519364 -0.242660 -1.770085 18 6 0 2.652129 -0.968650 1.055301 19 6 0 -5.304184 -1.134722 0.170922 20 6 0 -4.851020 -0.456756 -2.113535 21 6 0 -3.121959 2.659739 1.390049 22 6 0 2.404189 -1.316183 2.361074 23 6 0 -5.722444 -0.899762 -1.130603 24 6 0 3.948812 -0.565556 0.491507 25 6 0 -2.665485 3.762671 -0.326761 26 6 0 5.113886 -0.523095 1.273426 27 6 0 4.033616 -0.211619 -0.863686 28 6 0 6.325799 -0.139702 0.723535 29 6 0 5.240584 0.173405 -1.425469 30 6 0 6.396673 0.211810 -0.633144 31 6 0 7.644507 0.607710 -1.204981 32 1 0 -1.527094 -2.012025 1.021018 33 1 0 -0.380011 1.026581 1.182298 34 1 0 -1.859185 0.401378 1.947532 35 1 0 -0.152176 -2.100709 -1.710642 36 1 0 -1.796863 -2.678090 -1.370171 37 1 0 -0.403992 -3.479860 -0.623409 38 1 0 -1.072144 1.245325 -1.315337 39 1 0 -2.815611 0.095411 -2.522218 40 1 0 -5.989095 -1.482393 0.935033 41 1 0 -5.210907 -0.286373 -3.121922 42 1 0 -3.535363 2.283119 2.315322 43 1 0 3.087302 -1.361175 3.197147 44 1 0 -2.679771 4.528947 -1.089807 45 1 0 5.081123 -0.792721 2.323746 46 1 0 3.135061 -0.242865 -1.469294 47 1 0 7.219530 -0.111085 1.337588 48 1 0 5.294158 0.445171 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076032 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130622 4.811775 7 N 5.930795 4.755720 6.548567 2.772506 1.351440 8 N 7.156597 5.002025 6.401234 4.786120 2.189804 9 N 9.352697 12.862529 15.805354 9.564620 11.110840 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980050 4.400988 5.660014 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959385 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140563 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141176 5.200954 6.618792 25 C 7.072927 5.395924 6.623950 4.017274 2.090252 26 C 4.702433 8.717196 12.437718 6.551450 7.703873 27 C 4.977163 8.087441 11.095527 4.948510 6.753627 28 C 6.077531 9.996657 13.545173 7.479566 8.732929 29 C 6.294672 9.450568 12.318237 6.117508 7.903719 30 C 6.767082 10.331810 13.496288 7.297480 8.827117 31 C 8.191656 11.723307 14.757302 8.524132 10.067344 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596913 2.072905 34 H 3.416393 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944292 6.934452 2.537801 5.198534 36 H 4.784361 3.888800 5.444046 3.110440 5.176052 37 H 3.821336 4.585816 7.064996 3.851770 5.940621 38 H 5.208342 4.606878 6.390252 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866907 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113509 6.186139 6.699477 44 H 8.006094 6.396806 7.120196 4.610774 3.131544 45 H 4.433168 8.677563 12.667181 7.033025 7.910427 46 H 4.909699 7.483621 10.182663 4.049350 6.146596 47 H 6.775565 10.845070 14.532603 8.508744 9.613672 48 H 7.118542 9.938471 12.445921 6.288295 8.242784 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717230 12.703897 0.000000 10 C 3.235757 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453254 1.547258 13 C 4.676122 3.424842 4.416672 11.841360 1.535096 14 C 3.026082 5.383556 7.029982 10.099539 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317744 4.702919 12.939632 2.577687 17 C 5.504701 3.703667 4.731847 12.236846 2.548755 18 C 1.377609 5.989348 7.754165 6.865815 4.444594 19 C 6.855667 5.240290 5.255605 14.236365 3.867901 20 C 6.839786 4.733217 5.278862 13.589977 3.844841 21 C 6.058004 2.198941 1.324467 12.295982 3.606674 22 C 2.315168 6.471081 7.940675 7.774630 4.816464 23 C 7.399787 5.388329 5.502388 14.509179 4.332998 24 C 2.454814 6.710194 8.605040 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752131 4.127460 26 C 3.746092 7.844272 9.621079 4.833156 6.830102 27 C 2.830747 6.577534 8.655417 4.833741 5.641643 28 C 4.880646 8.714327 10.557662 3.511186 7.934386 29 C 4.216399 7.588678 9.681926 3.511445 6.933075 30 C 5.073934 8.604433 10.590340 2.591977 7.984423 31 C 6.468495 9.740313 11.731518 1.163402 9.303303 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968544 2.734478 4.159905 9.480695 2.160943 34 H 4.072869 3.303541 3.919839 11.137297 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510464 6.986896 11.066670 2.768327 37 H 3.257148 6.387246 7.988576 10.134802 3.502389 38 H 3.792943 1.917716 4.052220 9.744468 1.934181 39 H 5.279601 3.545943 4.959973 11.538144 2.710545 40 H 7.586466 6.078225 5.814309 15.074066 4.730549 41 H 7.581752 5.306505 5.862132 14.000320 4.714281 42 H 6.411556 3.228129 2.153178 12.902059 4.016855 43 H 3.359285 7.332864 8.684288 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912009 4.961052 45 H 4.111186 8.215508 9.827870 5.633539 7.108123 46 H 2.449406 5.889086 8.048863 5.652403 4.881260 47 H 5.847215 9.637186 11.398233 3.494347 8.904609 48 H 4.844644 7.766164 9.923037 3.495020 7.271912 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583211 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689079 8.337987 6.625889 4.732209 27 C 5.223852 5.876601 7.086695 5.359260 4.123780 28 C 7.366349 7.826503 9.445896 7.697998 5.979922 29 C 6.586737 7.141823 8.356888 6.633971 5.509477 30 C 7.548959 8.030030 9.459895 7.706668 6.310242 31 C 8.923371 9.354408 10.760405 9.011876 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835683 8.595083 6.947583 4.863984 46 H 4.570928 5.313000 6.256315 4.578601 3.716676 47 H 8.305853 8.711119 10.422620 8.681135 6.876337 48 H 7.049106 7.595946 8.616027 6.950684 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827691 4.543821 4.997729 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276026 9.177970 25 C 4.912270 4.342231 7.250691 5.585237 5.076681 26 C 9.127133 9.158308 2.511244 10.494083 10.524983 27 C 8.141429 7.607236 2.482764 9.440182 8.975465 28 C 10.326672 10.156573 3.780619 11.685544 11.535631 29 C 9.462897 8.776592 3.762792 10.744849 10.134644 30 C 10.483247 9.991344 4.273867 11.805495 11.364380 31 C 11.829925 11.210464 5.702423 13.137647 12.573654 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122093 4.798438 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803162 7.102585 4.405544 5.371466 43 H 7.581445 8.341013 2.220576 8.923360 9.593658 44 H 5.798577 4.892435 7.953252 6.368212 5.533496 45 H 9.240332 9.540985 2.745890 10.611607 10.883464 46 H 7.391793 6.661219 2.670874 8.643296 8.014879 47 H 11.250933 11.180286 4.655777 12.619523 12.558978 48 H 9.811067 8.868332 4.630101 11.037143 10.191581 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823409 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632890 7.946827 0.000000 26 C 8.830242 3.025628 11.106183 1.403779 9.024800 27 C 8.032826 3.778118 9.783941 1.403216 7.807768 28 C 9.876298 4.409611 12.213750 2.425955 9.857730 29 C 9.167395 4.960032 11.019375 2.426836 8.751910 30 C 10.034442 5.219198 12.180150 2.803776 9.737823 31 C 11.263295 6.624126 13.451892 4.232350 10.817625 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824897 6.132039 4.663776 3.871284 34 H 2.646806 4.614910 5.108097 6.065295 4.137732 35 H 6.410598 4.871278 5.727706 4.901455 6.527716 36 H 6.153627 5.781507 4.316252 6.398549 6.582296 37 H 7.009710 4.634060 5.932966 5.355661 7.593195 38 H 3.677149 5.671175 5.124531 5.635067 3.138957 39 H 4.687800 7.285977 3.372928 7.434840 4.276841 40 H 5.058138 8.515188 2.162733 9.989960 6.336339 41 H 5.779374 9.439992 2.145523 9.850648 5.539572 42 H 1.081145 6.945168 5.175757 8.213047 3.150613 43 H 7.615004 1.080595 9.826187 2.948847 8.471499 44 H 3.136743 8.480612 6.223376 8.508386 1.081491 45 H 8.948845 2.727889 11.342885 2.165832 9.369457 46 H 7.466677 4.044491 8.888286 2.147339 7.141152 47 H 10.706383 5.068263 13.198814 3.408811 10.746608 48 H 9.522034 5.902193 11.179450 3.409985 8.886731 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709002 5.019890 6.821919 6.254554 7.062799 34 H 7.066313 6.557730 8.293666 7.863576 8.651879 35 H 6.254993 4.669780 7.192699 5.859588 7.028240 36 H 7.706560 6.350945 8.763827 7.593402 8.719447 37 H 6.541209 5.516475 7.632889 6.771328 7.738059 38 H 6.935126 5.328740 7.797748 6.404036 7.570784 39 H 8.812853 7.053857 9.703379 8.130880 9.404696 40 H 11.149482 10.261822 12.389680 11.593935 12.599077 41 H 11.223924 9.516640 12.161605 10.598255 11.881839 42 H 9.152589 8.580167 10.278442 9.770448 10.565468 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221537 10.304600 9.045189 10.061215 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382569 3.251913 0.000000 34 H 10.015043 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045706 2.473871 4.854808 4.877635 1.774132 38 H 8.740638 4.034336 2.600976 3.460924 3.492643 39 H 10.555171 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494147 6.149626 4.650796 6.438287 41 H 13.028266 5.806230 6.602098 6.116077 5.556464 42 H 11.840145 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667254 5.397764 5.926847 44 H 11.044460 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868284 7.052324 6.736062 46 H 4.596569 5.573802 4.582376 6.085412 3.783617 47 H 2.676179 8.956407 7.685794 9.113600 8.221457 48 H 2.676178 8.048918 6.775360 8.409846 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815404 5.592370 6.667635 8.347285 9.354829 44 H 7.266327 8.338926 3.662990 4.661169 7.154565 45 H 8.031583 6.781808 7.433657 9.307553 11.178277 46 H 5.501274 4.870169 4.465309 6.052567 9.516692 47 H 9.757911 8.562257 8.810773 10.753827 13.285718 48 H 7.826660 7.162462 6.520232 8.117448 11.943675 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807189 4.167815 9.291429 0.000000 45 H 11.654937 9.149027 2.249732 10.010193 0.000000 46 H 8.508128 8.074557 4.798810 7.531698 4.298448 47 H 13.207336 11.061460 4.700638 11.199032 2.451514 48 H 10.550396 10.211744 6.348173 9.065197 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117409753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003135 -0.000002104 2 9 0.000000309 -0.000002325 -0.000000766 3 9 -0.000000155 0.000001410 -0.000000213 4 8 -0.000000207 0.000001486 0.000000615 5 7 0.000000061 -0.000001041 0.000002883 6 7 0.000000038 -0.000000257 -0.000001368 7 7 -0.000000192 0.000000388 0.000003784 8 7 -0.000000073 -0.000001099 0.000005215 9 7 -0.000000210 0.000002454 -0.000000065 10 6 0.000000002 0.000000084 0.000000071 11 6 0.000000137 -0.000000394 -0.000001657 12 6 0.000000117 -0.000001352 0.000001313 13 6 -0.000000042 0.000000421 0.000000014 14 6 -0.000000023 0.000001097 -0.000002854 15 6 0.000000208 -0.000001051 -0.000001670 16 6 0.000000114 -0.000000782 -0.000000394 17 6 -0.000000274 0.000001992 0.000000317 18 6 0.000000188 -0.000001198 -0.000001483 19 6 0.000000071 -0.000000491 -0.000000498 20 6 -0.000000288 0.000002346 0.000000282 21 6 0.000000041 -0.000001864 0.000003869 22 6 0.000000405 -0.000002813 -0.000001838 23 6 -0.000000131 0.000001096 -0.000000156 24 6 0.000000083 -0.000000443 -0.000001166 25 6 -0.000000219 0.000000224 0.000005164 26 6 0.000000305 -0.000001339 -0.000001264 27 6 -0.000000096 0.000001255 -0.000000807 28 6 0.000000147 -0.000000561 -0.000001223 29 6 -0.000000016 0.000001994 -0.000000335 30 6 0.000000033 0.000001092 -0.000000628 31 6 -0.000000625 0.000001691 -0.000000082 32 1 0.000000240 -0.000001351 -0.000002134 33 1 0.000000122 -0.000001496 0.000001436 34 1 0.000000263 -0.000002511 0.000000890 35 1 -0.000000158 0.000002071 -0.000002444 36 1 -0.000000079 0.000001574 -0.000002912 37 1 0.000000070 0.000000724 -0.000004104 38 1 -0.000000254 0.000001539 0.000001809 39 1 -0.000000379 0.000002948 0.000000657 40 1 0.000000208 -0.000001461 -0.000000818 41 1 -0.000000449 0.000003569 0.000000541 42 1 0.000000225 -0.000003051 0.000003459 43 1 0.000000552 -0.000003808 -0.000002003 44 1 -0.000000374 0.000001186 0.000006088 45 1 0.000000361 -0.000002659 -0.000001598 46 1 -0.000000230 0.000001934 -0.000000644 47 1 0.000000158 -0.000001350 -0.000001090 48 1 -0.000000424 0.000003257 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.28471595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51903 0.48097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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0.00000 -0.00000 0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.081448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714664 2.562761 2 9 0 -3.569176 -1.142508 1.732026 3 9 0 -7.010378 -1.112136 -1.438038 4 8 0 -0.873534 0.290056 -1.258578 5 7 0 -2.130553 2.040723 0.730544 6 7 0 1.550234 -1.017782 0.229944 7 7 0 -1.823198 2.743062 -0.382399 8 7 0 -3.484578 3.761608 0.750827 9 7 0 8.660749 0.930126 -1.670610 10 6 0 -1.561270 -0.209896 -0.138841 11 6 0 -0.886742 -1.562348 0.256229 12 6 0 -1.438028 0.801601 1.025502 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805337 -2.513840 -0.940634 15 6 0 0.478389 -1.383428 0.866275 16 6 0 -3.968977 -0.907370 0.461946 17 6 0 -3.519360 -0.242656 -1.770086 18 6 0 2.652131 -0.968644 1.055302 19 6 0 -5.304182 -1.134729 0.170914 20 6 0 -4.851015 -0.456755 -2.113540 21 6 0 -3.121973 2.659735 1.390052 22 6 0 2.404191 -1.316170 2.361077 23 6 0 -5.722441 -0.899767 -1.130611 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665494 3.762673 -0.326753 26 6 0 5.113890 -0.523096 1.273423 27 6 0 4.033619 -0.211621 -0.863689 28 6 0 6.325804 -0.139709 0.723530 29 6 0 5.240587 0.173397 -1.425473 30 6 0 6.396676 0.211800 -0.633150 31 6 0 7.644512 0.607693 -1.204990 32 1 0 -1.527092 -2.012022 1.021022 33 1 0 -0.380019 1.026586 1.182307 34 1 0 -1.859193 0.401377 1.947536 35 1 0 -0.152174 -2.100702 -1.710639 36 1 0 -1.796860 -2.678087 -1.370167 37 1 0 -0.403986 -3.479853 -0.623406 38 1 0 -1.072144 1.245333 -1.315329 39 1 0 -2.815606 0.095418 -2.522216 40 1 0 -5.989094 -1.482404 0.935023 41 1 0 -5.210900 -0.286371 -3.121927 42 1 0 -3.535381 2.283112 2.315321 43 1 0 3.087303 -1.361158 3.197150 44 1 0 -2.679778 4.528951 -1.089798 45 1 0 5.081127 -0.792720 2.323744 46 1 0 3.135062 -0.242866 -1.469296 47 1 0 7.219535 -0.111094 1.337582 48 1 0 5.294161 0.445160 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076026 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.336682 8.722107 3.130622 4.811782 7 N 5.930787 4.755722 6.548570 2.772507 1.351440 8 N 7.156592 5.002026 6.401232 4.786119 2.189804 9 N 9.352697 12.862536 15.805352 9.564623 11.110859 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672695 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259426 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660020 19 C 6.536686 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661236 21 C 5.959382 3.843696 6.111039 4.205485 1.342028 22 C 1.711999 6.008908 10.154261 5.140559 5.872927 23 C 7.497777 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141176 5.200953 6.618802 25 C 7.072920 5.395926 6.623952 4.017274 2.090252 26 C 4.702433 8.717203 12.437719 6.551449 7.703885 27 C 4.977163 8.087446 11.095525 4.948511 6.753640 28 C 6.077531 9.996665 13.545174 7.479566 8.732944 29 C 6.294672 9.450574 12.318235 6.117511 7.903735 30 C 6.767082 10.331817 13.496287 7.297482 8.827133 31 C 8.191656 11.723313 14.757301 8.524134 10.067361 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271144 3.895881 7.443252 2.596913 2.072905 34 H 3.416391 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934446 2.537803 5.198534 36 H 4.784363 3.888793 5.444041 3.110443 5.176051 37 H 3.821341 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938211 2.570359 2.609892 5.841443 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453937 42 H 5.866905 3.475090 6.139301 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186134 6.699475 44 H 8.006086 6.396809 7.120199 4.610773 3.131544 45 H 4.433168 8.677570 12.667182 7.033023 7.910437 46 H 4.909700 7.483624 10.182660 4.049352 6.146608 47 H 6.775565 10.845077 14.532604 8.508745 9.613686 48 H 7.118542 9.938476 12.445917 6.288298 8.242800 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717247 12.703922 0.000000 10 C 3.235760 2.974540 4.501496 10.398829 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453270 1.547258 13 C 4.676123 3.424843 4.416670 11.841363 1.535096 14 C 3.026079 5.383557 7.029980 10.099533 2.553912 15 C 1.299024 4.887168 6.495371 8.873519 2.558837 16 C 5.525188 4.317747 4.702919 12.939635 2.577687 17 C 5.504701 3.703668 4.731844 12.236846 2.548755 18 C 1.377609 5.989350 7.754172 6.865815 4.444595 19 C 6.855668 5.240293 5.255604 14.236367 3.867901 20 C 6.839785 4.733219 5.278858 13.589974 3.844840 21 C 6.058012 2.198941 1.324467 12.296006 3.606673 22 C 2.315168 6.471078 7.940676 7.774630 4.816463 23 C 7.399786 5.388332 5.502386 14.509179 4.332998 24 C 2.454814 6.710201 8.605052 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752152 4.127460 26 C 3.746092 7.844279 9.621094 4.833156 6.830105 27 C 2.830747 6.577545 8.655432 4.833741 5.641647 28 C 4.880646 8.714337 10.557680 3.511185 7.934389 29 C 4.216399 7.588692 9.681945 3.511444 6.933080 30 C 5.073934 8.604447 10.590360 2.591976 7.984427 31 C 6.468495 9.740328 11.731541 1.163402 9.303308 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480714 2.160943 34 H 4.072877 3.303541 3.919839 11.137313 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510467 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134791 3.502390 38 H 3.792944 1.917716 4.052219 9.744475 1.934181 39 H 5.279599 3.545943 4.959968 11.538141 2.710545 40 H 7.586467 6.078228 5.814309 15.074069 4.730549 41 H 7.581750 5.306506 5.862128 14.000316 4.714281 42 H 6.411566 3.228129 2.153178 12.902085 4.016854 43 H 3.359286 7.332859 8.684288 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912029 4.961052 45 H 4.111186 8.215513 9.827882 5.633539 7.108125 46 H 2.449407 5.889097 8.048876 5.652403 4.881263 47 H 5.847215 9.637197 11.398252 3.494346 8.904613 48 H 4.844644 7.766180 9.923057 3.495020 7.271917 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583220 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689089 8.337989 6.625885 4.732209 27 C 5.223852 5.876613 7.086696 5.359256 4.123780 28 C 7.366348 7.826515 9.445899 7.697994 5.979922 29 C 6.586736 7.141836 8.356889 6.633966 5.509477 30 C 7.548959 8.030043 9.459897 7.706663 6.310242 31 C 8.923370 9.354423 10.760407 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408208 5.626153 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835691 8.595085 6.947580 4.863984 46 H 4.570928 5.313011 6.256316 4.578597 3.716676 47 H 8.305853 8.711131 10.422622 8.681131 6.876337 48 H 7.049106 7.595960 8.616029 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826212 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662663 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809783 1.470284 9.276028 9.177969 25 C 4.912272 4.342230 7.250695 5.585240 5.076681 26 C 9.127137 9.158307 2.511244 10.494086 10.524982 27 C 8.141431 7.607234 2.482764 9.440183 8.975463 28 C 10.326676 10.156573 3.780619 11.685548 11.535630 29 C 9.462900 8.776590 3.762792 10.744851 10.134642 30 C 10.483251 9.991343 4.273867 11.805497 11.364378 31 C 11.829928 11.210463 5.702423 13.137649 12.573651 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492557 3.631942 5.471890 5.749149 34 H 2.893266 4.122092 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347768 4.130157 3.848997 37 H 4.528225 4.636796 4.296986 5.490216 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715128 4.803156 7.102595 4.405539 5.371459 43 H 7.581448 8.341012 2.220576 8.923363 9.593658 44 H 5.798579 4.892435 7.953254 6.368215 5.533496 45 H 9.240336 9.540984 2.745890 10.611611 10.883464 46 H 7.391795 6.661217 2.670874 8.643296 8.014876 47 H 11.250937 11.180286 4.655777 12.619526 12.558977 48 H 9.811069 8.868330 4.630101 11.037143 10.191577 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823422 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632891 7.946836 0.000000 26 C 8.830258 3.025628 11.106184 1.403779 9.024810 27 C 8.032841 3.778118 9.783940 1.403216 7.807780 28 C 9.876317 4.409611 12.213751 2.425955 9.857744 29 C 9.167414 4.960032 11.019374 2.426836 8.751926 30 C 10.034462 5.219198 12.180150 2.803776 9.737839 31 C 11.263318 6.624126 13.451892 4.232350 10.817644 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663788 3.871284 34 H 2.646806 4.614914 5.108096 6.065306 4.137732 35 H 6.410597 4.871279 5.727700 4.901452 6.527717 36 H 6.153624 5.781508 4.316248 6.398547 6.582297 37 H 7.009709 4.634061 5.932964 5.355655 7.593195 38 H 3.677148 5.671169 5.124532 5.635068 3.138957 39 H 4.687795 7.285974 3.372928 7.434837 4.276839 40 H 5.058137 8.515192 2.162733 9.989963 6.336342 41 H 5.779369 9.439991 2.145523 9.850646 5.539571 42 H 1.081145 6.945173 5.175751 8.213062 3.150613 43 H 7.615006 1.080595 9.826189 2.948847 8.471495 44 H 3.136743 8.480608 6.223378 8.508393 1.081491 45 H 8.948859 2.727889 11.342887 2.165832 9.369465 46 H 7.466690 4.044491 8.888284 2.147339 7.141163 47 H 10.706402 5.068263 13.198815 3.408811 10.746622 48 H 9.522054 5.902193 11.179448 3.409985 8.886749 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709014 5.019906 6.821933 6.254571 7.062816 34 H 7.066326 6.557742 8.293681 7.863590 8.651894 35 H 6.254989 4.669776 7.192695 5.859583 7.028235 36 H 7.706557 6.350941 8.763823 7.593397 8.719443 37 H 6.541202 5.516467 7.632881 6.771319 7.738050 38 H 6.935127 5.328743 7.797750 6.404042 7.570788 39 H 8.812851 7.053855 9.703377 8.130878 9.404694 40 H 11.149486 10.261824 12.389684 11.593937 12.599080 41 H 11.223922 9.516636 12.161603 10.598251 11.881836 42 H 9.152608 8.580183 10.278464 9.770468 10.565490 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583801 8.221547 10.304612 9.045204 10.061230 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382586 3.251911 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740644 4.034336 2.600976 3.460924 3.492644 39 H 10.555168 4.319272 4.530194 4.581160 3.546191 40 H 13.957915 4.494147 6.149627 4.650796 6.438281 41 H 13.028262 5.806233 6.602098 6.116077 5.556459 42 H 11.840169 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397768 5.926848 44 H 11.044478 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844876 5.868293 7.052336 6.736059 46 H 4.596569 5.573802 4.582391 6.085423 3.783612 47 H 2.676178 8.956407 7.685808 9.113615 8.221453 48 H 2.676178 8.048918 6.775378 8.409861 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701600 43 H 6.815405 5.592372 6.667628 8.347282 9.354834 44 H 7.266329 8.338926 3.662990 4.661167 7.154569 45 H 8.031581 6.781802 7.433656 9.307551 11.178283 46 H 5.501271 4.870162 4.465314 6.052564 9.516692 47 H 9.757907 8.562248 8.810776 10.753825 13.285723 48 H 7.826656 7.162452 6.520239 8.117446 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610405 0.000000 44 H 5.807189 4.167815 9.291423 0.000000 45 H 11.654936 9.149044 2.249731 10.010199 0.000000 46 H 8.508124 8.074571 4.798810 7.531708 4.298448 47 H 13.207334 11.061483 4.700638 11.199044 2.451514 48 H 10.550391 10.211764 6.348172 9.065215 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115425936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.98D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003145 -0.000002112 2 9 0.000000301 -0.000002316 -0.000000774 3 9 -0.000000190 0.000001411 -0.000000219 4 8 -0.000000197 0.000001483 0.000000594 5 7 -0.000000092 -0.000000982 0.000003059 6 7 0.000000120 -0.000000223 -0.000001357 7 7 -0.000000146 0.000000311 0.000003720 8 7 -0.000000057 -0.000001184 0.000005331 9 7 -0.000000333 0.000002432 -0.000000006 10 6 -0.000000041 0.000000041 0.000000101 11 6 0.000000079 -0.000000360 -0.000001692 12 6 0.000000117 -0.000001361 0.000001308 13 6 -0.000000087 0.000000415 -0.000000018 14 6 -0.000000025 0.000001089 -0.000002860 15 6 0.000000203 -0.000001081 -0.000001625 16 6 0.000000123 -0.000000771 -0.000000432 17 6 -0.000000197 0.000001980 0.000000402 18 6 0.000000202 -0.000001190 -0.000001496 19 6 0.000000105 -0.000000480 -0.000000473 20 6 -0.000000304 0.000002348 0.000000251 21 6 0.000000125 -0.000001906 0.000003819 22 6 0.000000415 -0.000002820 -0.000001864 23 6 -0.000000116 0.000001095 -0.000000121 24 6 0.000000100 -0.000000442 -0.000001176 25 6 -0.000000251 0.000000327 0.000005096 26 6 0.000000145 -0.000001366 -0.000001279 27 6 -0.000000134 0.000001218 -0.000000727 28 6 0.000000086 -0.000000656 -0.000000843 29 6 -0.000000367 0.000001954 -0.000000501 30 6 -0.000000155 0.000001051 -0.000000582 31 6 0.000000030 0.000001885 -0.000000375 32 1 0.000000255 -0.000001354 -0.000002133 33 1 0.000000128 -0.000001492 0.000001435 34 1 0.000000275 -0.000002500 0.000000877 35 1 -0.000000157 0.000002071 -0.000002443 36 1 -0.000000071 0.000001576 -0.000002907 37 1 0.000000070 0.000000723 -0.000004104 38 1 -0.000000253 0.000001544 0.000001799 39 1 -0.000000385 0.000002940 0.000000643 40 1 0.000000204 -0.000001455 -0.000000821 41 1 -0.000000456 0.000003570 0.000000524 42 1 0.000000258 -0.000003012 0.000003403 43 1 0.000000530 -0.000003813 -0.000002014 44 1 -0.000000375 0.000001198 0.000006069 45 1 0.000000400 -0.000002636 -0.000001619 46 1 -0.000000189 0.000001931 -0.000000637 47 1 0.000000234 -0.000001325 -0.000001078 48 1 -0.000000378 0.000003278 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000025 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= -1.59D-11 DEPred=-2.08D-12 R= 7.65D+00 Trust test= 7.65D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.19496245D-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= 4.19018968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00000 0.00000 -0.98137 D11 1.10575 0.00000 0.00000 0.00000 0.00000 1.10575 D12 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D13 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 D14 -2.06857 0.00000 0.00000 0.00000 0.00000 -2.06857 D15 -0.01073 0.00000 0.00000 0.00000 0.00000 -0.01073 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D19 0.03308 0.00000 0.00000 -0.00000 -0.00000 0.03308 D20 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D23 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00001 0.00001 1.24692 D32 -2.98851 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00001 0.00001 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05307 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24511 0.00000 0.00000 0.00001 0.00001 -1.24510 D65 -2.17215 0.00000 0.00000 0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00001 0.00001 0.93812 D67 -0.10991 0.00000 0.00000 0.00001 0.00001 -0.10990 D68 3.00035 0.00000 0.00000 0.00001 0.00001 3.00036 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11764 D90 0.02430 -0.00000 0.00000 0.00000 0.00000 0.02430 D91 0.02308 -0.00000 0.00000 0.00001 0.00001 0.02308 D92 -3.11816 0.00000 0.00000 0.00001 0.00001 -3.11816 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.217311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714683 2.562756 2 9 0 -3.569173 -1.142497 1.732032 3 9 0 -7.010385 -1.112127 -1.438020 4 8 0 -0.873535 0.290044 -1.258588 5 7 0 -2.130542 2.040722 0.730534 6 7 0 1.550232 -1.017786 0.229944 7 7 0 -1.823191 2.743056 -0.382414 8 7 0 -3.484559 3.761613 0.750819 9 7 0 8.660741 0.930158 -1.670596 10 6 0 -1.561269 -0.209901 -0.138847 11 6 0 -0.886744 -1.562354 0.256226 12 6 0 -1.438019 0.801599 1.025492 13 6 0 -3.038200 -0.457646 -0.476213 14 6 0 -0.805341 -2.513848 -0.940636 15 6 0 0.478387 -1.383438 0.866272 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519365 -0.242663 -1.770084 18 6 0 2.652128 -0.968652 1.055301 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851022 -0.456758 -2.113533 21 6 0 -3.121954 2.659742 1.390046 22 6 0 2.404189 -1.316187 2.361074 23 6 0 -5.722446 -0.899761 -1.130599 24 6 0 3.948812 -0.565557 0.491509 25 6 0 -2.665483 3.762670 -0.326768 26 6 0 5.113887 -0.523105 1.273424 27 6 0 4.033613 -0.211607 -0.863682 28 6 0 6.325800 -0.139710 0.723534 29 6 0 5.240580 0.173420 -1.425464 30 6 0 6.396671 0.211815 -0.633142 31 6 0 7.644505 0.607717 -1.204978 32 1 0 -1.527095 -2.012025 1.021019 33 1 0 -0.380008 1.026581 1.182292 34 1 0 -1.859181 0.401380 1.947530 35 1 0 -0.152176 -2.100713 -1.710641 36 1 0 -1.796864 -2.678093 -1.370170 37 1 0 -0.403994 -3.479863 -0.623406 38 1 0 -1.072144 1.245321 -1.315342 39 1 0 -2.815612 0.095405 -2.522219 40 1 0 -5.989095 -1.482387 0.935039 41 1 0 -5.210909 -0.286377 -3.121920 42 1 0 -3.535356 2.283124 2.315320 43 1 0 3.087301 -1.361179 3.197147 44 1 0 -2.679769 4.528944 -1.089815 45 1 0 5.081126 -0.792743 2.323742 46 1 0 3.135056 -0.242845 -1.469288 47 1 0 7.219532 -0.111101 1.337586 48 1 0 5.294152 0.445196 -2.474370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076035 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722108 3.130622 4.811773 7 N 5.930798 4.755718 6.548566 2.772506 1.351440 8 N 7.156600 5.002023 6.401235 4.786121 2.189804 9 N 9.352697 12.862526 15.805354 9.564618 11.110831 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380814 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660012 19 C 6.536682 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959387 3.843694 6.111043 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140566 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141176 5.200954 6.618788 25 C 7.072930 5.395923 6.623950 4.017275 2.090252 26 C 4.702433 8.717195 12.437719 6.551452 7.703875 27 C 4.977163 8.087437 11.095526 4.948506 6.753615 28 C 6.077531 9.996656 13.545174 7.479567 8.732929 29 C 6.294672 9.450564 12.318236 6.117504 7.903707 30 C 6.767082 10.331807 13.496288 7.297479 8.827110 31 C 8.191656 11.723303 14.757302 8.524131 10.067336 32 H 2.767173 2.330601 6.076443 3.305038 4.107712 33 H 3.271156 3.895880 7.443252 2.596912 2.072905 34 H 3.416394 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944294 6.934454 2.537801 5.198534 36 H 4.784359 3.888803 5.444047 3.110438 5.176052 37 H 3.821334 4.585817 7.064996 3.851769 5.940621 38 H 5.208345 4.606877 6.390252 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866908 3.475090 6.139309 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186142 6.699478 44 H 8.006097 6.396805 7.120194 4.610774 3.131544 45 H 4.433169 8.677564 12.667182 7.033030 7.910435 46 H 4.909699 7.483615 10.182662 4.049342 6.146577 47 H 6.775566 10.845069 14.532604 8.508748 9.613675 48 H 7.118542 9.938466 12.445919 6.288288 8.242766 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717222 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587855 2.428952 3.609079 10.453247 1.547258 13 C 4.676122 3.424841 4.416672 11.841358 1.535096 14 C 3.026084 5.383555 7.029982 10.099541 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702919 12.939629 2.577687 17 C 5.504702 3.703667 4.731849 12.236846 2.548755 18 C 1.377609 5.989348 7.754163 6.865815 4.444593 19 C 6.855667 5.240289 5.255604 14.236364 3.867901 20 C 6.839787 4.733216 5.278863 13.589977 3.844841 21 C 6.058000 2.198941 1.324467 12.295971 3.606675 22 C 2.315168 6.471084 7.940676 7.774630 4.816464 23 C 7.399787 5.388328 5.502389 14.509179 4.332998 24 C 2.454814 6.710192 8.605036 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752121 4.127460 26 C 3.746092 7.844276 9.621081 4.833156 6.830103 27 C 2.830747 6.577522 8.655403 4.833741 5.641639 28 C 4.880646 8.714328 10.557661 3.511186 7.934386 29 C 4.216399 7.588666 9.681911 3.511445 6.933070 30 C 5.073934 8.604428 10.590331 2.591977 7.984421 31 C 6.468495 9.740306 11.731508 1.163402 9.303301 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968540 2.734478 4.159905 9.480687 2.160943 34 H 4.072865 3.303541 3.919839 11.137289 2.194398 35 H 2.799427 5.293257 7.178470 9.319619 2.833946 36 H 4.064484 5.510463 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134807 3.502389 38 H 3.792943 1.917716 4.052221 9.744465 1.934181 39 H 5.279601 3.545944 4.959975 11.538144 2.710545 40 H 7.586465 6.078223 5.814308 15.074064 4.730549 41 H 7.581753 5.306504 5.862134 14.000321 4.714281 42 H 6.411552 3.228129 2.153177 12.902048 4.016856 43 H 3.359286 7.332867 8.684289 7.746508 5.836395 44 H 7.099358 2.103221 2.150446 11.912000 4.961052 45 H 4.111186 8.215519 9.827879 5.633539 7.108126 46 H 2.449406 5.889067 8.048842 5.652403 4.881252 47 H 5.847215 9.637192 11.398236 3.494347 8.904610 48 H 4.844643 7.766145 9.923016 3.495020 7.271906 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798010 5.178733 6.532363 24 C 4.942830 5.583207 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689080 8.337988 6.625887 4.732209 27 C 5.223852 5.876591 7.086692 5.359265 4.123780 28 C 7.366348 7.826502 9.445897 7.697998 5.979922 29 C 6.586736 7.141812 8.356884 6.633976 5.509477 30 C 7.548959 8.030023 9.459894 7.706670 6.310242 31 C 8.923371 9.354402 10.760403 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626149 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835688 8.595085 6.947580 4.863984 46 H 4.570927 5.312985 6.256310 4.578609 3.716676 47 H 8.305853 8.711121 10.422621 8.681134 6.876337 48 H 7.049106 7.595932 8.616022 6.950691 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827688 4.543821 4.997731 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809784 1.470284 9.276025 9.177971 25 C 4.912269 4.342231 7.250690 5.585236 5.076681 26 C 9.127133 9.158310 2.511244 10.494083 10.524984 27 C 8.141426 7.607234 2.482764 9.440180 8.975464 28 C 10.326671 10.156575 3.780619 11.685544 11.535632 29 C 9.462894 8.776590 3.762792 10.744847 10.134643 30 C 10.483245 9.991344 4.273867 11.805493 11.364380 31 C 11.829923 11.210463 5.702423 13.137646 12.573654 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122094 4.798434 4.169408 5.116615 35 H 4.551066 3.846277 4.098308 5.569257 4.994403 36 H 3.348167 3.009694 5.347769 4.130166 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022991 2.899962 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803164 7.102581 4.405545 5.371468 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798575 4.892435 7.953252 6.368210 5.533495 45 H 9.240333 9.540988 2.745891 10.611608 10.883467 46 H 7.391789 6.661216 2.670874 8.643292 8.014876 47 H 11.250933 11.180288 4.655777 12.619523 12.558980 48 H 9.811062 8.868328 4.630101 11.037139 10.191578 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078018 8.854794 0.000000 24 C 7.823404 2.538618 9.812041 0.000000 25 C 2.090996 7.662954 5.632889 7.946824 0.000000 26 C 8.830243 3.025628 11.106183 1.403779 9.024804 27 C 8.032812 3.778118 9.783940 1.403216 7.807755 28 C 9.876296 4.409611 12.213751 2.425955 9.857731 29 C 9.167381 4.960032 11.019374 2.426836 8.751896 30 C 10.034433 5.219198 12.180150 2.803776 9.737816 31 C 11.263285 6.624126 13.451892 4.232350 10.817617 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824898 6.132039 4.663772 3.871284 34 H 2.646806 4.614908 5.108097 6.065290 4.137732 35 H 6.410599 4.871278 5.727708 4.901456 6.527717 36 H 6.153628 5.781507 4.316254 6.398550 6.582296 37 H 7.009710 4.634059 5.932967 5.355663 7.593195 38 H 3.677150 5.671178 5.124531 5.635067 3.138957 39 H 4.687802 7.285978 3.372928 7.434840 4.276842 40 H 5.058138 8.515187 2.162733 9.989959 6.336338 41 H 5.779376 9.439992 2.145523 9.850649 5.539572 42 H 1.081145 6.945166 5.175759 8.213041 3.150613 43 H 7.615004 1.080595 9.826186 2.948847 8.471501 44 H 3.136743 8.480615 6.223374 8.508384 1.081491 45 H 8.948853 2.727889 11.342887 2.165832 9.369468 46 H 7.466658 4.044491 8.888283 2.147339 7.141131 47 H 10.706385 5.068263 13.198815 3.408811 10.746613 48 H 9.522015 5.902193 11.179448 3.409985 8.886710 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520830 8.394509 33 H 5.709003 5.019878 6.821918 6.254541 7.062791 34 H 7.066312 6.557720 8.293664 7.863565 8.651872 35 H 6.254991 4.669785 7.192699 5.859593 7.028242 36 H 7.706559 6.350949 8.763827 7.593406 8.719449 37 H 6.541207 5.516483 7.632889 6.771336 7.738063 38 H 6.935130 5.328732 7.797750 6.404029 7.570781 39 H 8.812856 7.053856 9.703381 8.130879 9.404697 40 H 11.149481 10.261820 12.389679 11.593932 12.599075 41 H 11.223926 9.516639 12.161607 10.598255 11.881840 42 H 9.152589 8.580153 10.278439 9.770434 10.565458 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583798 8.221524 10.304603 9.045175 10.061208 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251914 0.000000 34 H 10.015035 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527049 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740634 4.034336 2.600976 3.460924 3.492642 39 H 10.555171 4.319268 4.530194 4.581161 3.546193 40 H 13.957910 4.494146 6.149626 4.650796 6.438289 41 H 13.028267 5.806229 6.602099 6.116078 5.556465 42 H 11.840134 4.914940 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667256 5.397763 5.926847 44 H 11.044452 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868291 7.052328 6.736059 46 H 4.596569 5.573803 4.582357 6.085398 3.783625 47 H 2.676179 8.956407 7.685796 9.113600 8.221455 48 H 2.676178 8.048919 6.775344 8.409833 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931379 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300573 42 H 6.420192 7.187041 4.508454 5.357792 4.701604 43 H 6.815403 5.592369 6.667638 8.347286 9.354827 44 H 7.266327 8.338926 3.662991 4.661170 7.154563 45 H 8.031580 6.781802 7.433665 9.307557 11.178278 46 H 5.501281 4.870182 4.465296 6.052563 9.516689 47 H 9.757909 8.562254 8.810778 10.753830 13.285718 48 H 7.826666 7.162473 6.520220 8.117445 11.943672 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807189 4.167815 9.291432 0.000000 45 H 11.654940 9.149032 2.249732 10.010206 0.000000 46 H 8.508127 8.074539 4.798810 7.531677 4.298448 47 H 13.207339 11.061460 4.700638 11.199039 2.451514 48 H 10.550395 10.211725 6.348173 9.065176 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118574684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003147 -0.000002059 2 9 0.000000297 -0.000002320 -0.000000816 3 9 -0.000000184 0.000001408 -0.000000225 4 8 -0.000000192 0.000001500 0.000000631 5 7 -0.000000078 -0.000001027 0.000003012 6 7 0.000000110 -0.000000245 -0.000001337 7 7 -0.000000113 0.000000322 0.000003782 8 7 -0.000000062 -0.000001161 0.000005291 9 7 -0.000000270 0.000002438 -0.000000036 10 6 -0.000000047 0.000000110 0.000000020 11 6 0.000000123 -0.000000423 -0.000001656 12 6 0.000000118 -0.000001308 0.000001291 13 6 -0.000000096 0.000000389 0.000000064 14 6 -0.000000030 0.000001096 -0.000002853 15 6 0.000000193 -0.000001042 -0.000001696 16 6 0.000000171 -0.000000770 -0.000000410 17 6 -0.000000234 0.000001992 0.000000359 18 6 0.000000228 -0.000001185 -0.000001523 19 6 0.000000112 -0.000000491 -0.000000460 20 6 -0.000000266 0.000002360 0.000000242 21 6 0.000000124 -0.000001884 0.000003775 22 6 0.000000406 -0.000002792 -0.000001883 23 6 -0.000000148 0.000001081 -0.000000137 24 6 0.000000102 -0.000000436 -0.000001188 25 6 -0.000000285 0.000000323 0.000005124 26 6 0.000000119 -0.000001355 -0.000001306 27 6 -0.000000109 0.000001203 -0.000000643 28 6 0.000000123 -0.000000635 -0.000000904 29 6 -0.000000307 0.000001965 -0.000000495 30 6 -0.000000131 0.000001044 -0.000000603 31 6 -0.000000165 0.000001836 -0.000000283 32 1 0.000000236 -0.000001349 -0.000002131 33 1 0.000000139 -0.000001508 0.000001435 34 1 0.000000267 -0.000002517 0.000000893 35 1 -0.000000153 0.000002074 -0.000002448 36 1 -0.000000076 0.000001577 -0.000002911 37 1 0.000000072 0.000000724 -0.000004101 38 1 -0.000000252 0.000001523 0.000001810 39 1 -0.000000390 0.000002955 0.000000653 40 1 0.000000199 -0.000001464 -0.000000824 41 1 -0.000000457 0.000003570 0.000000542 42 1 0.000000233 -0.000003043 0.000003421 43 1 0.000000538 -0.000003807 -0.000002014 44 1 -0.000000365 0.000001185 0.000006087 45 1 0.000000381 -0.000002627 -0.000001624 46 1 -0.000000192 0.000001924 -0.000000653 47 1 0.000000224 -0.000001316 -0.000001100 48 1 -0.000000363 0.000003252 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 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 0.000000027 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= 9.55D-12 DEPred=-1.22D-12 R=-7.84D+00 Trust test=-7.84D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.79203142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05270 0.94730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 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0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 0.00000 2.09054 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 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-0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.752943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562755 2 9 0 -3.569173 -1.142501 1.732030 3 9 0 -7.010384 -1.112128 -1.438024 4 8 0 -0.873535 0.290049 -1.258586 5 7 0 -2.130545 2.040722 0.730538 6 7 0 1.550232 -1.017785 0.229943 7 7 0 -1.823194 2.743058 -0.382408 8 7 0 -3.484565 3.761611 0.750825 9 7 0 8.660745 0.930147 -1.670599 10 6 0 -1.561269 -0.209899 -0.138846 11 6 0 -0.886744 -1.562353 0.256225 12 6 0 -1.438021 0.801599 1.025495 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513845 -0.940638 15 6 0 0.478388 -1.383435 0.866271 16 6 0 -3.968976 -0.907365 0.461950 17 6 0 -3.519364 -0.242660 -1.770085 18 6 0 2.652129 -0.968649 1.055301 19 6 0 -5.304183 -1.134722 0.170923 20 6 0 -4.851021 -0.456756 -2.113535 21 6 0 -3.121959 2.659739 1.390050 22 6 0 2.404189 -1.316183 2.361074 23 6 0 -5.722445 -0.899762 -1.130602 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665487 3.762671 -0.326760 26 6 0 5.113886 -0.523094 1.273426 27 6 0 4.033617 -0.211620 -0.863687 28 6 0 6.325799 -0.139702 0.723536 29 6 0 5.240585 0.173404 -1.425468 30 6 0 6.396673 0.211810 -0.633144 31 6 0 7.644508 0.607709 -1.204980 32 1 0 -1.527094 -2.012025 1.021017 33 1 0 -0.380011 1.026582 1.182296 34 1 0 -1.859183 0.401378 1.947532 35 1 0 -0.152175 -2.100708 -1.710643 36 1 0 -1.796863 -2.678090 -1.370172 37 1 0 -0.403991 -3.479859 -0.623410 38 1 0 -1.072145 1.245326 -1.315338 39 1 0 -2.815611 0.095411 -2.522219 40 1 0 -5.989094 -1.482392 0.935035 41 1 0 -5.210908 -0.286373 -3.121921 42 1 0 -3.535362 2.283119 2.315323 43 1 0 3.087301 -1.361175 3.197147 44 1 0 -2.679774 4.528947 -1.089807 45 1 0 5.081122 -0.792720 2.323747 46 1 0 3.135062 -0.242866 -1.469295 47 1 0 7.219530 -0.111085 1.337590 48 1 0 5.294159 0.445169 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076031 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811776 7 N 5.930795 4.755719 6.548566 2.772506 1.351440 8 N 7.156596 5.002023 6.401234 4.786121 2.189804 9 N 9.352697 12.862529 15.805356 9.564622 11.110841 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672699 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140564 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141177 5.200955 6.618792 25 C 7.072927 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437718 6.551450 7.703873 27 C 4.977163 8.087441 11.095528 4.948511 6.753628 28 C 6.077531 9.996657 13.545174 7.479567 8.732930 29 C 6.294672 9.450568 12.318238 6.117510 7.903721 30 C 6.767082 10.331810 13.496289 7.297481 8.827117 31 C 8.191656 11.723306 14.757304 8.524133 10.067345 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596912 2.072905 34 H 3.416392 2.313886 6.347248 3.356052 2.059650 35 H 4.384921 4.944292 6.934453 2.537801 5.198534 36 H 4.784361 3.888801 5.444046 3.110439 5.176052 37 H 3.821337 4.585816 7.064996 3.851769 5.940621 38 H 5.208342 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866905 3.475090 6.139307 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186140 6.699476 44 H 8.006094 6.396805 7.120194 4.610774 3.131544 45 H 4.433168 8.677562 12.667180 7.033025 7.910427 46 H 4.909699 7.483621 10.182665 4.049352 6.146597 47 H 6.775565 10.845069 14.532604 8.508745 9.613672 48 H 7.118542 9.938472 12.445922 6.288296 8.242785 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717232 12.703899 0.000000 10 C 3.235758 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453255 1.547258 13 C 4.676123 3.424841 4.416672 11.841361 1.535096 14 C 3.026082 5.383556 7.029982 10.099539 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702918 12.939632 2.577686 17 C 5.504702 3.703667 4.731848 12.236848 2.548755 18 C 1.377609 5.989349 7.754165 6.865815 4.444594 19 C 6.855667 5.240289 5.255604 14.236366 3.867901 20 C 6.839787 4.733217 5.278862 13.589978 3.844840 21 C 6.058004 2.198941 1.324467 12.295982 3.606674 22 C 2.315168 6.471082 7.940675 7.774630 4.816464 23 C 7.399787 5.388328 5.502388 14.509180 4.332998 24 C 2.454814 6.710195 8.605041 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752133 4.127460 26 C 3.746092 7.844273 9.621079 4.833157 6.830102 27 C 2.830747 6.577537 8.655419 4.833741 5.641644 28 C 4.880646 8.714328 10.557662 3.511186 7.934386 29 C 4.216399 7.588681 9.681928 3.511445 6.933076 30 C 5.073934 8.604435 10.590341 2.591977 7.984423 31 C 6.468495 9.740315 11.731519 1.163402 9.303304 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968544 2.734478 4.159905 9.480695 2.160943 34 H 4.072868 3.303541 3.919839 11.137296 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510464 6.986896 11.066670 2.768327 37 H 3.257147 6.387246 7.988576 10.134802 3.502389 38 H 3.792944 1.917716 4.052221 9.744470 1.934181 39 H 5.279601 3.545943 4.959974 11.538146 2.710545 40 H 7.586466 6.078224 5.814307 15.074066 4.730549 41 H 7.581753 5.306504 5.862133 14.000322 4.714281 42 H 6.411556 3.228129 2.153177 12.902059 4.016855 43 H 3.359286 7.332865 8.684287 7.746508 5.836394 44 H 7.099361 2.103221 2.150446 11.912013 4.961052 45 H 4.111186 8.215509 9.827869 5.633539 7.108123 46 H 2.449406 5.889089 8.048865 5.652403 4.881261 47 H 5.847215 9.637188 11.398233 3.494347 8.904609 48 H 4.844644 7.766167 9.923040 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583210 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689079 8.337987 6.625889 4.732209 27 C 5.223852 5.876602 7.086696 5.359260 4.123780 28 C 7.366349 7.826503 9.445897 7.697998 5.979922 29 C 6.586737 7.141823 8.356888 6.633971 5.509477 30 C 7.548959 8.030030 9.459896 7.706668 6.310242 31 C 8.923371 9.354409 10.760406 9.011876 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626149 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835682 8.595082 6.947583 4.863984 46 H 4.570928 5.313000 6.256317 4.578601 3.716676 47 H 8.305853 8.711119 10.422620 8.681135 6.876337 48 H 7.049106 7.595947 8.616028 6.950684 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997730 22 C 6.662660 7.301192 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250692 5.585236 5.076681 26 C 9.127132 9.158308 2.511244 10.494083 10.524983 27 C 8.141429 7.607237 2.482764 9.440183 8.975467 28 C 10.326671 10.156574 3.780619 11.685544 11.535632 29 C 9.462898 8.776593 3.762792 10.744850 10.134646 30 C 10.483247 9.991345 4.273867 11.805495 11.364381 31 C 11.829925 11.210465 5.702423 13.137648 12.573655 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122094 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803162 7.102584 4.405544 5.371467 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798576 4.892435 7.953253 6.368211 5.533495 45 H 9.240331 9.540985 2.745890 10.611606 10.883465 46 H 7.391794 6.661221 2.670874 8.643297 8.014880 47 H 11.250932 11.180286 4.655777 12.619522 12.558979 48 H 9.811068 8.868333 4.630101 11.037143 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823409 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632889 7.946828 0.000000 26 C 8.830242 3.025628 11.106183 1.403779 9.024801 27 C 8.032826 3.778118 9.783942 1.403216 7.807770 28 C 9.876298 4.409611 12.213751 2.425955 9.857732 29 C 9.167396 4.960032 11.019376 2.426836 8.751913 30 C 10.034443 5.219198 12.180151 2.803776 9.737825 31 C 11.263296 6.624126 13.451893 4.232350 10.817628 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824896 6.132039 4.663776 3.871284 34 H 2.646806 4.614908 5.108097 6.065294 4.137732 35 H 6.410598 4.871279 5.727706 4.901455 6.527717 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634060 5.932967 5.355661 7.593195 38 H 3.677150 5.671175 5.124531 5.635069 3.138958 39 H 4.687801 7.285977 3.372928 7.434841 4.276842 40 H 5.058137 8.515187 2.162733 9.989960 6.336338 41 H 5.779374 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175757 8.213046 3.150613 43 H 7.615002 1.080595 9.826186 2.948847 8.471499 44 H 3.136743 8.480613 6.223374 8.508388 1.081491 45 H 8.948844 2.727889 11.342885 2.165832 9.369458 46 H 7.466678 4.044491 8.888287 2.147339 7.141154 47 H 10.706382 5.068263 13.198814 3.408811 10.746609 48 H 9.522036 5.902193 11.179452 3.409985 8.886734 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709002 5.019890 6.821918 6.254554 7.062799 34 H 7.066312 6.557729 8.293665 7.863575 8.651878 35 H 6.254993 4.669780 7.192700 5.859588 7.028240 36 H 7.706560 6.350945 8.763827 7.593402 8.719447 37 H 6.541209 5.516475 7.632889 6.771327 7.738059 38 H 6.935127 5.328741 7.797749 6.404038 7.570785 39 H 8.812854 7.053859 9.703380 8.130882 9.404698 40 H 11.149481 10.261823 12.389679 11.593935 12.599077 41 H 11.223925 9.516641 12.161606 10.598257 11.881841 42 H 9.152588 8.580167 10.278441 9.770448 10.565467 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221540 10.304603 9.045192 10.061218 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382568 3.251914 0.000000 34 H 10.015042 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045705 2.473871 4.854808 4.877635 1.774132 38 H 8.740640 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494146 6.149626 4.650796 6.438287 41 H 13.028268 5.806229 6.602098 6.116078 5.556464 42 H 11.840145 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667254 5.397763 5.926848 44 H 11.044463 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868283 7.052322 6.736062 46 H 4.596569 5.573802 4.582376 6.085412 3.783616 47 H 2.676179 8.956407 7.685794 9.113599 8.221457 48 H 2.676178 8.048918 6.775361 8.409846 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420190 7.187040 4.508454 5.357790 4.701603 43 H 6.815404 5.592370 6.667635 8.347285 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154564 45 H 8.031584 6.781808 7.433658 9.307554 11.178276 46 H 5.501274 4.870168 4.465311 6.052569 9.516693 47 H 9.757911 8.562257 8.810775 10.753828 13.285717 48 H 7.826660 7.162461 6.520234 8.117450 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807188 4.167815 9.291429 0.000000 45 H 11.654938 9.149025 2.249731 10.010194 0.000000 46 H 8.508130 8.074558 4.798810 7.531701 4.298448 47 H 13.207337 11.061459 4.700638 11.199034 2.451514 48 H 10.550398 10.211745 6.348173 9.065202 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117435867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2297 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2723 1900. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000378 -0.000003190 -0.000001992 2 9 0.000000257 -0.000002289 -0.000000933 3 9 -0.000000281 0.000001400 -0.000000248 4 8 -0.000000168 0.000001496 0.000000607 5 7 -0.000000347 -0.000001035 0.000003366 6 7 0.000000257 -0.000000224 -0.000001226 7 7 0.000000010 0.000000180 0.000003702 8 7 0.000000023 -0.000001333 0.000005373 9 7 -0.000000239 0.000002462 -0.000000053 10 6 -0.000000140 0.000000078 0.000000040 11 6 0.000000070 -0.000000414 -0.000001671 12 6 0.000000099 -0.000001283 0.000001275 13 6 -0.000000225 0.000000353 0.000000058 14 6 -0.000000031 0.000001097 -0.000002868 15 6 0.000000230 -0.000001035 -0.000001728 16 6 0.000000303 -0.000000744 -0.000000389 17 6 -0.000000117 0.000001974 0.000000499 18 6 0.000000236 -0.000001142 -0.000001682 19 6 0.000000188 -0.000000485 -0.000000380 20 6 -0.000000238 0.000002384 0.000000154 21 6 0.000000292 -0.000001891 0.000003627 22 6 0.000000465 -0.000002777 -0.000001966 23 6 -0.000000155 0.000001073 -0.000000090 24 6 0.000000114 -0.000000429 -0.000001229 25 6 -0.000000470 0.000000594 0.000005102 26 6 -0.000000122 -0.000001414 -0.000001360 27 6 -0.000000109 0.000001170 -0.000000458 28 6 0.000000111 -0.000000721 -0.000000633 29 6 -0.000000592 0.000001955 -0.000000580 30 6 -0.000000170 0.000001072 -0.000000689 31 6 0.000000028 0.000001882 -0.000000353 32 1 0.000000248 -0.000001347 -0.000002128 33 1 0.000000164 -0.000001505 0.000001434 34 1 0.000000291 -0.000002496 0.000000848 35 1 -0.000000155 0.000002070 -0.000002439 36 1 -0.000000065 0.000001580 -0.000002904 37 1 0.000000074 0.000000717 -0.000004098 38 1 -0.000000250 0.000001521 0.000001798 39 1 -0.000000396 0.000002944 0.000000632 40 1 0.000000178 -0.000001458 -0.000000825 41 1 -0.000000476 0.000003566 0.000000513 42 1 0.000000286 -0.000002995 0.000003331 43 1 0.000000535 -0.000003817 -0.000002000 44 1 -0.000000353 0.000001173 0.000006066 45 1 0.000000425 -0.000002645 -0.000001654 46 1 -0.000000134 0.000001957 -0.000000635 47 1 0.000000300 -0.000001328 -0.000001092 48 1 -0.000000330 0.000003297 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000068 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= -2.46D-11 DEPred=-3.75D-12 R= 6.54D+00 Trust test= 6.54D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.06933138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42170 0.57830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.705741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714664 2.562759 2 9 0 -3.569173 -1.142506 1.732028 3 9 0 -7.010381 -1.112138 -1.438030 4 8 0 -0.873536 0.290055 -1.258583 5 7 0 -2.130552 2.040724 0.730541 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823199 2.743062 -0.382403 8 7 0 -3.484577 3.761608 0.750826 9 7 0 8.660752 0.930128 -1.670605 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438026 0.801602 1.025498 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805336 -2.513840 -0.940636 15 6 0 0.478389 -1.383428 0.866273 16 6 0 -3.968976 -0.907369 0.461948 17 6 0 -3.519363 -0.242658 -1.770085 18 6 0 2.652131 -0.968644 1.055301 19 6 0 -5.304182 -1.134729 0.170919 20 6 0 -4.851019 -0.456758 -2.113537 21 6 0 -3.121971 2.659736 1.390050 22 6 0 2.404190 -1.316171 2.361076 23 6 0 -5.722443 -0.899768 -1.130606 24 6 0 3.948815 -0.565555 0.491507 25 6 0 -2.665495 3.762673 -0.326757 26 6 0 5.113890 -0.523102 1.273423 27 6 0 4.033619 -0.211615 -0.863686 28 6 0 6.325805 -0.139715 0.723532 29 6 0 5.240587 0.173404 -1.425469 30 6 0 6.396678 0.211800 -0.633147 31 6 0 7.644514 0.607695 -1.204985 32 1 0 -1.527092 -2.012021 1.021019 33 1 0 -0.380017 1.026587 1.182301 34 1 0 -1.859189 0.401379 1.947533 35 1 0 -0.152173 -2.100702 -1.710641 36 1 0 -1.796859 -2.678087 -1.370170 37 1 0 -0.403986 -3.479853 -0.623408 38 1 0 -1.072146 1.245332 -1.315334 39 1 0 -2.815611 0.095415 -2.522217 40 1 0 -5.989093 -1.482403 0.935029 41 1 0 -5.210906 -0.286374 -3.121923 42 1 0 -3.535376 2.283113 2.315320 43 1 0 3.087302 -1.361158 3.197150 44 1 0 -2.679781 4.528950 -1.089802 45 1 0 5.081127 -0.792732 2.323743 46 1 0 3.135062 -0.242855 -1.469293 47 1 0 7.219537 -0.111104 1.337584 48 1 0 5.294161 0.445172 -2.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076026 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130624 4.811782 7 N 5.930788 4.755721 6.548570 2.772507 1.351440 8 N 7.156591 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862534 15.805358 9.564627 11.110858 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919234 14 C 3.916136 4.081970 6.380810 2.822688 5.029222 15 C 1.749960 4.146123 7.839967 3.023782 4.306949 16 C 5.229511 1.352122 3.591934 3.738422 3.484708 17 C 6.259425 3.616213 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400989 5.660019 19 C 6.536681 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843694 6.111039 4.205485 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200957 6.618802 25 C 7.072921 5.395925 6.623952 4.017275 2.090252 26 C 4.702432 8.717199 12.437720 6.551454 7.703887 27 C 4.977163 8.087443 11.095527 4.948513 6.753636 28 C 6.077530 9.996661 13.545176 7.479571 8.732945 29 C 6.294672 9.450571 12.318238 6.117513 7.903731 30 C 6.767082 10.331814 13.496291 7.297486 8.827132 31 C 8.191656 11.723311 14.757305 8.524138 10.067361 32 H 2.767173 2.330598 6.076444 3.305038 4.107710 33 H 3.271146 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944290 6.934450 2.537802 5.198535 36 H 4.784362 3.888797 5.444043 3.110441 5.176052 37 H 3.821341 4.585813 7.064994 3.851770 5.940621 38 H 5.208337 4.606878 6.390254 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938206 2.570359 2.609892 5.841443 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475088 6.139301 4.881645 2.131621 43 H 2.446120 6.819314 11.113509 6.186137 6.699475 44 H 8.006087 6.396808 7.120199 4.610774 3.131545 45 H 4.433168 8.677567 12.667182 7.033029 7.910442 46 H 4.909700 7.483622 10.182663 4.049351 6.146600 47 H 6.775565 10.845074 14.532606 8.508750 9.613690 48 H 7.118542 9.938474 12.445922 6.288299 8.242794 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717248 12.703921 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587864 2.428952 3.609079 10.453268 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026080 5.383557 7.029980 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702918 12.939636 2.577686 17 C 5.504703 3.703669 4.731844 12.236851 2.548754 18 C 1.377609 5.989351 7.754172 6.865816 4.444595 19 C 6.855668 5.240293 5.255604 14.236369 3.867901 20 C 6.839787 4.733219 5.278859 13.589981 3.844840 21 C 6.058010 2.198941 1.324467 12.296003 3.606673 22 C 2.315168 6.471079 7.940675 7.774630 4.816463 23 C 7.399787 5.388332 5.502386 14.509183 4.332998 24 C 2.454814 6.710202 8.605052 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752153 4.127460 26 C 3.746091 7.844284 9.621096 4.833157 6.830107 27 C 2.830747 6.577542 8.655427 4.833741 5.641647 28 C 4.880646 8.714342 10.557683 3.511186 7.934391 29 C 4.216399 7.588690 9.681941 3.511445 6.933079 30 C 5.073934 8.604448 10.590360 2.591977 7.984428 31 C 6.468496 9.740330 11.731540 1.163402 9.303309 32 H 3.329301 4.966699 6.102422 10.940440 2.143387 33 H 2.968552 2.734476 4.159905 9.480710 2.160943 34 H 4.072874 3.303540 3.919839 11.137309 2.194398 35 H 2.799424 5.293260 7.178469 9.319612 2.833946 36 H 4.064482 5.510466 6.986894 11.066666 2.768327 37 H 3.257143 6.387247 7.988575 10.134793 3.502390 38 H 3.792946 1.917717 4.052220 9.744479 1.934181 39 H 5.279602 3.545944 4.959970 11.538149 2.710545 40 H 7.586466 6.078228 5.814308 15.074069 4.730549 41 H 7.581753 5.306507 5.862129 14.000324 4.714281 42 H 6.411563 3.228129 2.153177 12.902081 4.016853 43 H 3.359285 7.332861 8.684287 7.746507 5.836393 44 H 7.099365 2.103222 2.150447 11.912033 4.961053 45 H 4.111186 8.215521 9.827888 5.633540 7.108127 46 H 2.449407 5.889090 8.048868 5.652403 4.881262 47 H 5.847215 9.637204 11.398256 3.494347 8.904615 48 H 4.844644 7.766175 9.923051 3.495020 7.271916 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491009 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909969 2.534015 3.634284 6.129012 5.439128 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798010 5.178730 6.532363 24 C 4.942829 5.583218 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147332 26 C 6.174326 6.689089 8.337990 6.625884 4.732209 27 C 5.223852 5.876608 7.086697 5.359258 4.123780 28 C 7.366348 7.826515 9.445901 7.697993 5.979922 29 C 6.586737 7.141831 8.356891 6.633968 5.509477 30 C 7.548959 8.030041 9.459899 7.706664 6.310242 31 C 8.923371 9.354421 10.760410 9.011871 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653877 4.951695 40 H 5.147926 5.092845 3.427755 5.608325 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943552 6.408208 5.626151 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982584 45 H 6.362577 6.835693 8.595086 6.947578 4.863984 46 H 4.570928 5.313004 6.256317 4.578601 3.716676 47 H 8.305853 8.711133 10.422625 8.681130 6.876337 48 H 7.049106 7.595954 8.616030 6.950682 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309091 6.827697 4.543819 4.997725 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925220 7.809785 1.470284 9.276028 9.177972 25 C 4.912271 4.342231 7.250696 5.585239 5.076681 26 C 9.127135 9.158311 2.511243 10.494085 10.524985 27 C 8.141431 7.607237 2.482763 9.440183 8.975467 28 C 10.326675 10.156577 3.780618 11.685547 11.535634 29 C 9.462899 8.776594 3.762792 10.744851 10.134646 30 C 10.483250 9.991348 4.273867 11.805498 11.364383 31 C 11.829929 11.210468 5.702423 13.137651 12.573657 32 H 2.737812 3.858763 4.307634 3.969726 4.826259 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551063 3.846275 4.098306 5.569252 4.994400 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938809 5.077771 4.220677 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715127 4.803156 7.102592 4.405539 5.371460 43 H 7.581445 8.341012 2.220576 8.923359 9.593657 44 H 5.798579 4.892436 7.953256 6.368215 5.533497 45 H 9.240335 9.540988 2.745890 10.611609 10.883467 46 H 7.391794 6.661220 2.670874 8.643296 8.014879 47 H 11.250937 11.180290 4.655777 12.619526 12.558982 48 H 9.811069 8.868334 4.630101 11.037144 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823420 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632891 7.946837 0.000000 26 C 8.830259 3.025627 11.106185 1.403779 9.024815 27 C 8.032836 3.778118 9.783942 1.403215 7.807777 28 C 9.876317 4.409610 12.213753 2.425955 9.857749 29 C 9.167409 4.960031 11.019377 2.426836 8.751924 30 C 10.034460 5.219198 12.180153 2.803776 9.737841 31 C 11.263316 6.624126 13.451896 4.232350 10.817646 32 H 4.950267 4.211286 4.844334 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663786 3.871283 34 H 2.646806 4.614910 5.108097 6.065302 4.137732 35 H 6.410597 4.871279 5.727704 4.901452 6.527717 36 H 6.153624 5.781507 4.316250 6.398547 6.582297 37 H 7.009709 4.634061 5.932965 5.355655 7.593196 38 H 3.677149 5.671172 5.124533 5.635072 3.138958 39 H 4.687796 7.285976 3.372928 7.434842 4.276840 40 H 5.058136 8.515188 2.162733 9.989961 6.336342 41 H 5.779370 9.439991 2.145523 9.850650 5.539572 42 H 1.081145 6.945170 5.175751 8.213058 3.150613 43 H 7.615003 1.080595 9.826187 2.948846 8.471496 44 H 3.136743 8.480610 6.223378 8.508396 1.081491 45 H 8.948863 2.727888 11.342888 2.165832 9.369473 46 H 7.466682 4.044491 8.888286 2.147339 7.141156 47 H 10.706404 5.068263 13.198817 3.408811 10.746629 48 H 9.522047 5.902193 11.179452 3.409985 8.886744 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709015 5.019899 6.821933 6.254565 7.062812 34 H 7.066323 6.557736 8.293677 7.863583 8.651889 35 H 6.254988 4.669778 7.192695 5.859585 7.028236 36 H 7.706556 6.350943 8.763823 7.593399 8.719443 37 H 6.541200 5.516471 7.632880 6.771322 7.738051 38 H 6.935132 5.328744 7.797756 6.404043 7.570792 39 H 8.812856 7.053859 9.703383 8.130883 9.404700 40 H 11.149484 10.261823 12.389683 11.593936 12.599079 41 H 11.223926 9.516641 12.161608 10.598257 11.881842 42 H 9.152606 8.580177 10.278462 9.770462 10.565486 43 H 2.917212 4.325200 4.254247 5.325423 5.300693 44 H 9.583808 8.221546 10.304619 9.045202 10.061233 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382583 3.251912 0.000000 34 H 10.015054 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854808 4.877635 1.774132 38 H 8.740647 4.034336 2.600975 3.460924 3.492644 39 H 10.555176 4.319271 4.530194 4.581160 3.546194 40 H 13.957915 4.494145 6.149626 4.650796 6.438284 41 H 13.028270 5.806231 6.602098 6.116077 5.556463 42 H 11.840166 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667252 5.397763 5.926848 44 H 11.044481 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844875 5.868296 7.052335 6.736057 46 H 4.596569 5.573803 4.582380 6.085415 3.783617 47 H 2.676179 8.956406 7.685809 9.113613 8.221452 48 H 2.676178 8.048918 6.775370 8.409853 6.060307 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712108 2.412166 0.000000 40 H 4.931372 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768566 2.498569 4.300573 42 H 6.420186 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667631 8.347284 9.354829 44 H 7.266329 8.338927 3.662991 4.661169 7.154568 45 H 8.031578 6.781798 7.433663 9.307556 11.178280 46 H 5.501275 4.870168 4.465311 6.052568 9.516692 47 H 9.757906 8.562246 8.810783 10.753832 13.285722 48 H 7.826659 7.162457 6.520238 8.117451 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807190 4.167815 9.291425 0.000000 45 H 11.654939 9.149045 2.249731 10.010209 0.000000 46 H 8.508129 8.074562 4.798809 7.531702 4.298448 47 H 13.207340 11.061483 4.700637 11.199053 2.451514 48 H 10.550398 10.211756 6.348172 9.065211 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115581012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 3486 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000514 -0.000003123 -0.000002170 2 9 0.000000334 -0.000002340 -0.000000646 3 9 -0.000000086 0.000001426 -0.000000188 4 8 -0.000000216 0.000001459 0.000000585 5 7 0.000000198 -0.000001029 0.000002734 6 7 -0.000000053 -0.000000247 -0.000001402 7 7 -0.000000290 0.000000475 0.000003739 8 7 -0.000000104 -0.000000969 0.000005186 9 7 -0.000000360 0.000002415 0.000000007 10 6 0.000000064 0.000000055 0.000000138 11 6 0.000000123 -0.000000346 -0.000001671 12 6 0.000000125 -0.000001404 0.000001351 13 6 0.000000066 0.000000458 -0.000000051 14 6 -0.000000011 0.000001102 -0.000002849 15 6 0.000000177 -0.000001078 -0.000001681 16 6 0.000000003 -0.000000805 -0.000000395 17 6 -0.000000337 0.000001990 0.000000236 18 6 0.000000161 -0.000001229 -0.000001354 19 6 -0.000000022 -0.000000482 -0.000000587 20 6 -0.000000329 0.000002321 0.000000341 21 6 -0.000000024 -0.000001869 0.000003962 22 6 0.000000401 -0.000002847 -0.000001783 23 6 -0.000000095 0.000001114 -0.000000160 24 6 0.000000100 -0.000000454 -0.000001119 25 6 -0.000000102 0.000000049 0.000005173 26 6 0.000000403 -0.000001312 -0.000001272 27 6 -0.000000111 0.000001260 -0.000000892 28 6 0.000000111 -0.000000562 -0.000001185 29 6 -0.000000019 0.000001990 -0.000000376 30 6 -0.000000107 0.000001041 -0.000000487 31 6 -0.000000286 0.000001795 -0.000000242 32 1 0.000000245 -0.000001358 -0.000002125 33 1 0.000000100 -0.000001494 0.000001426 34 1 0.000000258 -0.000002509 0.000000910 35 1 -0.000000158 0.000002071 -0.000002448 36 1 -0.000000090 0.000001572 -0.000002919 37 1 0.000000068 0.000000724 -0.000004109 38 1 -0.000000261 0.000001564 0.000001802 39 1 -0.000000370 0.000002941 0.000000653 40 1 0.000000224 -0.000001451 -0.000000816 41 1 -0.000000435 0.000003567 0.000000553 42 1 0.000000192 -0.000003066 0.000003545 43 1 0.000000534 -0.000003809 -0.000002022 44 1 -0.000000391 0.000001191 0.000006091 45 1 0.000000370 -0.000002649 -0.000001585 46 1 -0.000000257 0.000001920 -0.000000666 47 1 0.000000149 -0.000001332 -0.000001107 48 1 -0.000000409 0.000003265 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001646 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 0.000000041 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= 2.05D-11 DEPred=-1.71D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.19646861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89053 0.10947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 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0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24511 0.00000 0.00000 0.00001 0.00001 -1.24510 D65 -2.17215 -0.00000 0.00000 0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00001 0.00001 0.93812 D67 -0.10991 0.00000 0.00000 0.00001 0.00001 -0.10990 D68 3.00035 0.00000 0.00000 0.00001 0.00001 3.00036 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11764 -0.00000 -0.00000 -0.00000 -0.00000 -3.11765 D90 0.02430 -0.00000 -0.00000 -0.00000 -0.00000 0.02430 D91 0.02308 -0.00000 -0.00000 -0.00000 -0.00000 0.02308 D92 -3.11816 -0.00000 -0.00000 -0.00000 -0.00000 -3.11816 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.418078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714684 2.562755 2 9 0 -3.569173 -1.142498 1.732032 3 9 0 -7.010385 -1.112126 -1.438020 4 8 0 -0.873535 0.290045 -1.258588 5 7 0 -2.130541 2.040722 0.730535 6 7 0 1.550231 -1.017786 0.229943 7 7 0 -1.823191 2.743056 -0.382413 8 7 0 -3.484559 3.761613 0.750821 9 7 0 8.660742 0.930157 -1.670595 10 6 0 -1.561269 -0.209901 -0.138847 11 6 0 -0.886744 -1.562355 0.256225 12 6 0 -1.438019 0.801599 1.025492 13 6 0 -3.038200 -0.457646 -0.476213 14 6 0 -0.805341 -2.513848 -0.940637 15 6 0 0.478387 -1.383438 0.866271 16 6 0 -3.968976 -0.907363 0.461951 17 6 0 -3.519365 -0.242662 -1.770084 18 6 0 2.652128 -0.968652 1.055301 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851022 -0.456758 -2.113533 21 6 0 -3.121954 2.659741 1.390047 22 6 0 2.404189 -1.316188 2.361074 23 6 0 -5.722446 -0.899761 -1.130599 24 6 0 3.948811 -0.565557 0.491508 25 6 0 -2.665482 3.762670 -0.326766 26 6 0 5.113886 -0.523101 1.273425 27 6 0 4.033614 -0.211611 -0.863684 28 6 0 6.325799 -0.139706 0.723535 29 6 0 5.240581 0.173416 -1.425465 30 6 0 6.396671 0.211815 -0.633142 31 6 0 7.644505 0.607717 -1.204978 32 1 0 -1.527095 -2.012026 1.021018 33 1 0 -0.380008 1.026580 1.182292 34 1 0 -1.859181 0.401379 1.947530 35 1 0 -0.152176 -2.100713 -1.710642 36 1 0 -1.796865 -2.678092 -1.370171 37 1 0 -0.403994 -3.479863 -0.623408 38 1 0 -1.072144 1.245321 -1.315342 39 1 0 -2.815612 0.095406 -2.522219 40 1 0 -5.989095 -1.482387 0.935038 41 1 0 -5.210910 -0.286376 -3.121920 42 1 0 -3.535356 2.283123 2.315321 43 1 0 3.087301 -1.361180 3.197147 44 1 0 -2.679769 4.528945 -1.089813 45 1 0 5.081124 -0.792734 2.323744 46 1 0 3.135058 -0.242853 -1.469291 47 1 0 7.219531 -0.111093 1.337588 48 1 0 5.294154 0.445188 -2.474372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297555 0.000000 5 N 5.076034 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722108 3.130622 4.811772 7 N 5.930798 4.755718 6.548566 2.772506 1.351440 8 N 7.156599 5.002023 6.401235 4.786121 2.189804 9 N 9.352697 12.862526 15.805355 9.564619 11.110831 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660012 19 C 6.536682 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959387 3.843694 6.111043 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140565 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141176 5.200954 6.618788 25 C 7.072930 5.395923 6.623950 4.017275 2.090252 26 C 4.702433 8.717195 12.437719 6.551451 7.703872 27 C 4.977163 8.087438 11.095527 4.948507 6.753617 28 C 6.077531 9.996656 13.545174 7.479567 8.732927 29 C 6.294672 9.450565 12.318237 6.117506 7.903709 30 C 6.767082 10.331808 13.496289 7.297479 8.827110 31 C 8.191656 11.723304 14.757303 8.524131 10.067336 32 H 2.767173 2.330601 6.076443 3.305038 4.107712 33 H 3.271156 3.895880 7.443252 2.596912 2.072905 34 H 3.416394 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944294 6.934454 2.537801 5.198534 36 H 4.784359 3.888803 5.444047 3.110438 5.176052 37 H 3.821334 4.585818 7.064997 3.851769 5.940621 38 H 5.208345 4.606877 6.390252 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866908 3.475090 6.139309 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186142 6.699477 44 H 8.006097 6.396805 7.120195 4.610774 3.131544 45 H 4.433169 8.677563 12.667181 7.033028 7.910430 46 H 4.909699 7.483617 10.182663 4.049345 6.146583 47 H 6.775566 10.845068 14.532604 8.508746 9.613671 48 H 7.118542 9.938468 12.445921 6.288290 8.242770 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717223 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587855 2.428952 3.609079 10.453248 1.547258 13 C 4.676122 3.424841 4.416673 11.841359 1.535096 14 C 3.026084 5.383555 7.029982 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702919 12.939630 2.577687 17 C 5.504701 3.703667 4.731849 12.236846 2.548754 18 C 1.377609 5.989347 7.754163 6.865815 4.444593 19 C 6.855667 5.240289 5.255604 14.236364 3.867901 20 C 6.839787 4.733217 5.278863 13.589977 3.844840 21 C 6.058000 2.198941 1.324467 12.295971 3.606675 22 C 2.315168 6.471083 7.940675 7.774630 4.816464 23 C 7.399787 5.388328 5.502389 14.509179 4.332998 24 C 2.454814 6.710191 8.605035 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752122 4.127460 26 C 3.746092 7.844273 9.621078 4.833157 6.830102 27 C 2.830747 6.577525 8.655406 4.833741 5.641640 28 C 4.880646 8.714326 10.557658 3.511186 7.934385 29 C 4.216399 7.588668 9.681914 3.511445 6.933072 30 C 5.073934 8.604428 10.590331 2.591977 7.984421 31 C 6.468495 9.740306 11.731508 1.163402 9.303301 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968540 2.734478 4.159905 9.480687 2.160942 34 H 4.072865 3.303541 3.919839 11.137289 2.194398 35 H 2.799427 5.293257 7.178470 9.319619 2.833946 36 H 4.064484 5.510463 6.986897 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134807 3.502389 38 H 3.792943 1.917716 4.052221 9.744465 1.934181 39 H 5.279601 3.545944 4.959975 11.538144 2.710545 40 H 7.586465 6.078223 5.814308 15.074064 4.730549 41 H 7.581753 5.306504 5.862135 14.000322 4.714281 42 H 6.411552 3.228129 2.153177 12.902048 4.016856 43 H 3.359286 7.332867 8.684288 7.746508 5.836395 44 H 7.099358 2.103221 2.150446 11.912000 4.961052 45 H 4.111186 8.215514 9.827873 5.633539 7.108124 46 H 2.449406 5.889073 8.048849 5.652403 4.881255 47 H 5.847215 9.637188 11.398231 3.494347 8.904609 48 H 4.844644 7.766150 9.923021 3.495020 7.271908 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634288 6.129013 5.439126 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798010 5.178733 6.532363 24 C 4.942830 5.583207 7.054535 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337987 6.625889 4.732209 27 C 5.223852 5.876593 7.086693 5.359264 4.123780 28 C 7.366349 7.826500 9.445896 7.697999 5.979922 29 C 6.586737 7.141814 8.356886 6.633975 5.509477 30 C 7.548959 8.030024 9.459894 7.706671 6.310242 31 C 8.923371 9.354402 10.760404 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828877 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626149 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835684 8.595084 6.947582 4.863985 46 H 4.570928 5.312989 6.256313 4.578607 3.716676 47 H 8.305853 8.711118 10.422620 8.681135 6.876337 48 H 7.049106 7.595936 8.616024 6.950689 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827688 4.543821 4.997731 22 C 6.662660 7.301193 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809784 1.470284 9.276025 9.177971 25 C 4.912269 4.342231 7.250690 5.585236 5.076681 26 C 9.127132 9.158309 2.511244 10.494082 10.524984 27 C 8.141427 7.607235 2.482764 9.440181 8.975465 28 C 10.326671 10.156574 3.780619 11.685544 11.535632 29 C 9.462895 8.776591 3.762792 10.744848 10.134644 30 C 10.483245 9.991344 4.273867 11.805494 11.364380 31 C 11.829923 11.210464 5.702423 13.137646 12.573654 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122094 4.798434 4.169409 5.116615 35 H 4.551067 3.846277 4.098308 5.569257 4.994403 36 H 3.348167 3.009694 5.347770 4.130166 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022991 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803164 7.102581 4.405545 5.371468 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798575 4.892435 7.953251 6.368210 5.533495 45 H 9.240332 9.540987 2.745891 10.611607 10.883466 46 H 7.391791 6.661218 2.670874 8.643294 8.014878 47 H 11.250932 11.180287 4.655777 12.619522 12.558979 48 H 9.811064 8.868330 4.630101 11.037141 10.191580 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078018 8.854794 0.000000 24 C 7.823403 2.538618 9.812041 0.000000 25 C 2.090996 7.662953 5.632889 7.946823 0.000000 26 C 8.830240 3.025628 11.106183 1.403779 9.024800 27 C 8.032815 3.778118 9.783941 1.403216 7.807758 28 C 9.876294 4.409611 12.213751 2.425955 9.857729 29 C 9.167383 4.960032 11.019375 2.426836 8.751899 30 C 10.034433 5.219198 12.180150 2.803776 9.737816 31 C 11.263286 6.624126 13.451892 4.232350 10.817617 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824897 6.132039 4.663771 3.871284 34 H 2.646806 4.614908 5.108098 6.065290 4.137732 35 H 6.410598 4.871278 5.727708 4.901456 6.527716 36 H 6.153628 5.781507 4.316254 6.398551 6.582296 37 H 7.009710 4.634059 5.932967 5.355664 7.593195 38 H 3.677150 5.671177 5.124531 5.635067 3.138958 39 H 4.687802 7.285978 3.372928 7.434840 4.276843 40 H 5.058138 8.515187 2.162733 9.989959 6.336338 41 H 5.779376 9.439992 2.145523 9.850649 5.539572 42 H 1.081145 6.945166 5.175759 8.213040 3.150613 43 H 7.615003 1.080595 9.826186 2.948847 8.471501 44 H 3.136743 8.480614 6.223375 8.508384 1.081491 45 H 8.948847 2.727889 11.342886 2.165832 9.369462 46 H 7.466663 4.044491 8.888285 2.147339 7.141138 47 H 10.706380 5.068263 13.198814 3.408811 10.746609 48 H 9.522020 5.902193 11.179449 3.409985 8.886716 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.709001 5.019880 6.821915 6.254543 7.062791 34 H 7.066310 6.557721 8.293662 7.863567 8.651872 35 H 6.254992 4.669784 7.192700 5.859592 7.028242 36 H 7.706560 6.350948 8.763828 7.593405 8.719449 37 H 6.541209 5.516481 7.632890 6.771334 7.738063 38 H 6.935128 5.328735 7.797749 6.404031 7.570781 39 H 8.812855 7.053857 9.703381 8.130880 9.404697 40 H 11.149481 10.261821 12.389679 11.593933 12.599075 41 H 11.223925 9.516640 12.161607 10.598256 11.881841 42 H 9.152586 8.580156 10.278437 9.770436 10.565458 43 H 2.917212 4.325201 4.254248 5.325424 5.300693 44 H 9.583794 8.221527 10.304600 9.045178 10.061208 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382561 3.251914 0.000000 34 H 10.015035 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716688 4.527049 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740635 4.034337 2.600976 3.460925 3.492642 39 H 10.555171 4.319268 4.530194 4.581161 3.546193 40 H 13.957910 4.494146 6.149626 4.650796 6.438289 41 H 13.028268 5.806229 6.602099 6.116078 5.556465 42 H 11.840135 4.914940 3.580346 2.546722 6.846335 43 H 6.635011 5.143130 4.667255 5.397763 5.926847 44 H 11.044452 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844876 5.868286 7.052324 6.736061 46 H 4.596569 5.573803 4.582362 6.085402 3.783623 47 H 2.676179 8.956407 7.685793 9.113597 8.221457 48 H 2.676178 8.048919 6.775347 8.409836 6.060314 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931379 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420192 7.187041 4.508454 5.357792 4.701604 43 H 6.815404 5.592369 6.667638 8.347286 9.354827 44 H 7.266327 8.338926 3.662991 4.661170 7.154563 45 H 8.031582 6.781805 7.433662 9.307556 11.178277 46 H 5.501279 4.870178 4.465301 6.052565 9.516691 47 H 9.757911 8.562257 8.810776 10.753829 13.285717 48 H 7.826665 7.162470 6.520224 8.117447 11.943673 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807189 4.167815 9.291431 0.000000 45 H 11.654939 9.149027 2.249732 10.010200 0.000000 46 H 8.508128 8.074544 4.798810 7.531684 4.298448 47 H 13.207338 11.061457 4.700638 11.199034 2.451514 48 H 10.550397 10.211729 6.348173 9.065182 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118423039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2428 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1640 1443. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000499 -0.000003107 -0.000002122 2 9 0.000000345 -0.000002339 -0.000000705 3 9 -0.000000101 0.000001417 -0.000000195 4 8 -0.000000212 0.000001495 0.000000627 5 7 0.000000201 -0.000001043 0.000002687 6 7 -0.000000003 -0.000000247 -0.000001452 7 7 -0.000000294 0.000000482 0.000003813 8 7 -0.000000131 -0.000000989 0.000005169 9 7 -0.000000335 0.000002417 -0.000000002 10 6 0.000000049 0.000000119 0.000000047 11 6 0.000000171 -0.000000416 -0.000001651 12 6 0.000000117 -0.000001371 0.000001317 13 6 0.000000036 0.000000441 0.000000041 14 6 -0.000000028 0.000001086 -0.000002849 15 6 0.000000181 -0.000001061 -0.000001630 16 6 0.000000033 -0.000000797 -0.000000412 17 6 -0.000000360 0.000001998 0.000000218 18 6 0.000000203 -0.000001223 -0.000001362 19 6 0.000000030 -0.000000488 -0.000000540 20 6 -0.000000296 0.000002331 0.000000339 21 6 -0.000000040 -0.000001863 0.000003977 22 6 0.000000364 -0.000002822 -0.000001829 23 6 -0.000000130 0.000001101 -0.000000189 24 6 0.000000089 -0.000000446 -0.000001149 25 6 -0.000000087 0.000000056 0.000005167 26 6 0.000000339 -0.000001330 -0.000001237 27 6 -0.000000145 0.000001245 -0.000000827 28 6 0.000000117 -0.000000598 -0.000001081 29 6 -0.000000119 0.000001994 -0.000000444 30 6 -0.000000153 0.000001013 -0.000000495 31 6 -0.000000159 0.000001841 -0.000000309 32 1 0.000000229 -0.000001349 -0.000002139 33 1 0.000000121 -0.000001496 0.000001439 34 1 0.000000250 -0.000002525 0.000000908 35 1 -0.000000155 0.000002075 -0.000002449 36 1 -0.000000086 0.000001574 -0.000002915 37 1 0.000000067 0.000000725 -0.000004103 38 1 -0.000000260 0.000001535 0.000001832 39 1 -0.000000374 0.000002950 0.000000673 40 1 0.000000218 -0.000001462 -0.000000815 41 1 -0.000000439 0.000003570 0.000000556 42 1 0.000000205 -0.000003073 0.000003496 43 1 0.000000540 -0.000003805 -0.000002032 44 1 -0.000000384 0.000001189 0.000006106 45 1 0.000000345 -0.000002649 -0.000001613 46 1 -0.000000238 0.000001927 -0.000000651 47 1 0.000000178 -0.000001336 -0.000001098 48 1 -0.000000405 0.000003257 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001646 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 0.000000034 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 3.73D-11 DEPred=-1.42D-12 R=-2.63D+01 Trust test=-2.63D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.54198281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30695 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-7.036656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751478 -1.714631 2.562764 2 9 0 -3.569181 -1.142530 1.732015 3 9 0 -7.010368 -1.112149 -1.438065 4 8 0 -0.873533 0.290081 -1.258563 5 7 0 -2.130575 2.040722 0.730568 6 7 0 1.550239 -1.017776 0.229941 7 7 0 -1.823215 2.743075 -0.382366 8 7 0 -3.484614 3.761597 0.750856 9 7 0 8.660770 0.930064 -1.670630 10 6 0 -1.561272 -0.209885 -0.138834 11 6 0 -0.886738 -1.562336 0.256229 12 6 0 -1.438043 0.801603 1.025518 13 6 0 -3.038198 -0.457640 -0.476216 14 6 0 -0.805329 -2.513821 -0.940640 15 6 0 0.478393 -1.383413 0.866274 16 6 0 -3.968977 -0.907381 0.461934 17 6 0 -3.519355 -0.242641 -1.770087 18 6 0 2.652135 -0.968629 1.055299 19 6 0 -5.304180 -1.134747 0.170895 20 6 0 -4.851007 -0.456745 -2.113550 21 6 0 -3.122006 2.659720 1.390073 22 6 0 2.404193 -1.316141 2.361078 23 6 0 -5.722434 -0.899774 -1.130630 24 6 0 3.948821 -0.565553 0.491500 25 6 0 -2.665520 3.762679 -0.326718 26 6 0 5.113887 -0.523051 1.273428 27 6 0 4.033637 -0.211677 -0.863709 28 6 0 6.325805 -0.139680 0.723531 29 6 0 5.240609 0.173325 -1.425497 30 6 0 6.396690 0.211769 -0.633163 31 6 0 7.644530 0.607646 -1.205007 32 1 0 -1.527085 -2.012017 1.021019 33 1 0 -0.380036 1.026593 1.182332 34 1 0 -1.859210 0.401369 1.947547 35 1 0 -0.152169 -2.100675 -1.710644 36 1 0 -1.796851 -2.678071 -1.370173 37 1 0 -0.403972 -3.479834 -0.623418 38 1 0 -1.072148 1.245357 -1.315305 39 1 0 -2.815600 0.095447 -2.522212 40 1 0 -5.989093 -1.482435 0.934997 41 1 0 -5.210888 -0.286352 -3.121937 42 1 0 -3.535418 2.283084 2.315335 43 1 0 3.087305 -1.361124 3.197152 44 1 0 -2.679804 4.528964 -1.089754 45 1 0 5.081114 -0.792626 2.323761 46 1 0 3.135088 -0.242954 -1.469324 47 1 0 7.219529 -0.111031 1.337592 48 1 0 5.294192 0.445042 -2.474418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753049 4.678899 0.000000 4 O 4.611081 4.273458 6.297556 0.000000 5 N 5.076008 3.633949 6.201286 2.932838 0.000000 6 N 2.562360 5.336689 8.722107 3.130624 4.811801 7 N 5.930766 4.755726 6.548573 2.772507 1.351440 8 N 7.156574 5.002028 6.401227 4.786118 2.189804 9 N 9.352697 12.862556 15.805357 9.564639 11.110916 10 C 3.861568 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672678 2.969939 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420109 2.919233 14 C 3.916145 4.081960 6.380802 2.822693 5.029222 15 C 1.749960 4.146129 7.839968 3.023776 4.306952 16 C 5.229515 1.352123 3.591934 3.738422 3.484710 17 C 6.259423 3.616214 3.612957 2.746966 3.660018 18 C 2.538005 6.260428 9.980052 4.400982 5.660032 19 C 6.536688 2.333962 2.345280 4.868687 4.524225 20 C 7.405270 4.111173 2.355563 4.136309 4.661234 21 C 5.959365 3.843696 6.111033 4.205483 1.342028 22 C 1.711998 6.008914 10.154263 5.140548 5.872922 23 C 7.497778 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641475 11.141177 5.200955 6.618828 25 C 7.072899 5.395930 6.623952 4.017274 2.090252 26 C 4.702432 8.717209 12.437717 6.551440 7.703886 27 C 4.977164 8.087466 11.095530 4.948534 6.753705 28 C 6.077530 9.996674 13.545173 7.479563 8.732958 29 C 6.294673 9.450595 12.318241 6.117535 7.903806 30 C 6.767082 10.331833 13.496290 7.297493 8.827179 31 C 8.191656 11.723332 14.757305 8.524149 10.067414 32 H 2.767176 2.330596 6.076450 3.305039 4.107708 33 H 3.271120 3.895881 7.443252 2.596913 2.072905 34 H 3.416378 2.313888 6.347246 3.356052 2.059650 35 H 4.384931 4.944280 6.934434 2.537806 5.198536 36 H 4.784370 3.888780 5.444032 3.110451 5.176051 37 H 3.821356 4.585804 7.064988 3.851773 5.940621 38 H 5.208317 4.606880 6.390256 0.977354 2.436897 39 H 6.469730 4.494320 4.497749 2.325148 3.851484 40 H 6.938215 2.570359 2.609892 5.841444 5.229014 41 H 8.360958 5.195102 2.599133 4.755743 5.453934 42 H 5.866892 3.475088 6.139291 4.881643 2.131621 43 H 2.446120 6.819326 11.113515 6.186122 6.699468 44 H 8.006064 6.396813 7.120201 4.610774 3.131544 45 H 4.433167 8.677569 12.667177 7.033003 7.910410 46 H 4.909701 7.483650 10.182669 4.049394 6.146699 47 H 6.775564 10.845083 14.532601 8.508735 9.613687 48 H 7.118543 9.938503 12.445927 6.288335 8.242894 6 7 8 9 10 6 N 0.000000 7 N 5.089117 0.000000 8 N 6.961573 2.254290 0.000000 9 N 7.613534 10.717303 12.703997 0.000000 10 C 3.235766 2.974541 4.501495 10.398848 0.000000 11 C 2.497217 4.452119 5.944567 10.053843 1.562113 12 C 3.587884 2.428952 3.609079 10.453313 1.547258 13 C 4.676127 3.424845 4.416667 11.841376 1.535096 14 C 3.026072 5.383560 7.029978 10.099518 2.553912 15 C 1.299024 4.887168 6.495373 8.873520 2.558837 16 C 5.525192 4.317750 4.702918 12.939650 2.577686 17 C 5.504701 3.703669 4.731837 12.236853 2.548755 18 C 1.377609 5.989357 7.754187 6.865816 4.444598 19 C 6.855671 5.240297 5.255602 14.236379 3.867901 20 C 6.839784 4.733220 5.278850 13.589979 3.844840 21 C 6.058032 2.198941 1.324467 12.296074 3.606671 22 C 2.315168 6.471066 7.940673 7.774630 4.816459 23 C 7.399787 5.388335 5.502381 14.509185 4.332998 24 C 2.454815 6.710222 8.605083 5.395752 5.557423 25 C 6.398065 1.323694 1.353544 11.752219 4.127460 26 C 3.746092 7.844273 9.621097 4.833156 6.830103 27 C 2.830748 6.577612 8.655508 4.833741 5.641672 28 C 4.880647 8.714345 10.557700 3.511186 7.934393 29 C 4.216400 7.588765 9.682031 3.511445 6.933105 30 C 5.073935 8.604491 10.590418 2.591977 7.984442 31 C 6.468497 9.740380 11.731609 1.163402 9.303325 32 H 3.329301 4.966698 6.102420 10.940439 2.143387 33 H 2.968578 2.734475 4.159906 9.480764 2.160943 34 H 4.072897 3.303541 3.919839 11.137357 2.194398 35 H 2.799417 5.293263 7.178467 9.319596 2.833945 36 H 4.064476 5.510471 6.986890 11.066651 2.768328 37 H 3.257129 6.387249 7.988573 10.134762 3.502390 38 H 3.792950 1.917717 4.052219 9.744504 1.934181 39 H 5.279598 3.545942 4.959960 11.538148 2.710545 40 H 7.586470 6.078233 5.814309 15.074081 4.730549 41 H 7.581748 5.306506 5.862119 14.000317 4.714281 42 H 6.411587 3.228129 2.153178 12.902155 4.016850 43 H 3.359286 7.332844 8.684282 7.746507 5.836388 44 H 7.099378 2.103221 2.150446 11.912099 4.961053 45 H 4.111186 8.215478 9.827852 5.633539 7.108112 46 H 2.449407 5.889195 8.048980 5.652403 4.881301 47 H 5.847216 9.637189 11.398254 3.494347 8.904610 48 H 4.844645 7.766282 9.923173 3.495020 7.271951 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070712 0.000000 15 C 1.505905 2.910736 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815302 4.491013 17 C 3.574665 3.638367 1.397083 3.634856 4.922779 18 C 3.676224 4.456924 5.914942 4.280823 2.221020 19 C 4.438908 4.407589 2.451918 4.834978 5.829540 20 C 4.749064 4.804738 2.442773 4.687727 6.175805 21 C 4.909968 2.534015 3.634280 6.129008 5.439133 22 C 3.914234 4.585994 6.197328 4.757815 2.438784 23 C 5.074083 5.089171 2.798011 5.178722 6.532364 24 C 4.942829 5.583243 7.054542 5.333734 3.585139 25 C 5.644438 3.478967 4.239378 6.575079 6.147331 26 C 6.174327 6.689093 8.337987 6.625887 4.732209 27 C 5.223852 5.876666 7.086713 5.359233 4.123781 28 C 7.366349 7.826528 9.445900 7.697992 5.979923 29 C 6.586737 7.141891 8.356907 6.633944 5.509478 30 C 7.548960 8.030080 9.459908 7.706650 6.310243 31 C 8.923371 9.354464 10.760420 9.011856 7.720624 32 H 1.094149 2.815032 2.634628 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149990 2.577775 34 H 2.768104 1.089820 2.828875 4.236817 3.133527 35 H 2.167484 4.190856 3.542956 1.090969 2.748195 36 H 2.172177 4.239837 2.696371 1.092975 3.443047 37 H 2.164171 4.703084 4.011792 1.093114 2.718957 38 H 3.222924 2.410446 2.733061 3.787214 3.751519 39 H 3.766760 3.870750 2.131092 3.653880 4.951692 40 H 5.147925 5.092845 3.427755 5.608313 6.468609 41 H 5.633686 5.711339 3.427793 5.397094 7.034009 42 H 5.103203 2.873568 3.943545 6.408202 5.626158 43 H 4.947982 5.465543 7.199423 5.796777 3.498558 44 H 6.490816 4.462014 5.036972 7.289493 6.982582 45 H 6.362578 6.835672 8.595075 6.947592 4.863984 46 H 4.570928 5.313085 6.256342 4.578561 3.716678 47 H 8.305854 8.711134 10.422620 8.681134 6.876338 48 H 7.049106 7.596031 8.616053 6.950648 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647929 6.826211 0.000000 19 C 1.385340 2.783678 8.007041 0.000000 20 C 2.759378 1.391799 8.160929 2.425642 0.000000 21 C 3.781933 4.309083 6.827715 4.543816 4.997717 22 C 6.662666 7.301188 1.373789 8.015536 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925229 7.809783 1.470284 9.276034 9.177968 25 C 4.912274 4.342227 7.250704 5.585241 5.076678 26 C 9.127138 9.158302 2.511244 10.494088 10.524977 27 C 8.141448 7.607245 2.482764 9.440195 8.975470 28 C 10.326680 10.156570 3.780619 11.685551 11.535626 29 C 9.462917 8.776602 3.762793 10.744864 10.134650 30 C 10.483262 9.991348 4.273867 11.805506 11.364380 31 C 11.829942 11.210470 5.702423 13.137660 12.573655 32 H 2.737815 3.858770 4.307634 3.969730 4.826266 33 H 4.140015 4.492556 3.631957 5.471891 5.749148 34 H 2.893266 4.122091 4.798462 4.169408 5.116612 35 H 4.551051 3.846266 4.098303 5.569238 4.994388 36 H 3.348148 3.009697 5.347765 4.130144 3.848995 37 H 4.528219 4.636797 4.296979 5.490210 5.579935 38 H 4.022994 2.899964 4.938804 5.077773 4.220678 39 H 3.352771 1.084097 6.620194 3.867716 2.148209 40 H 2.152984 3.867062 8.657325 1.083441 3.411878 41 H 3.843456 2.165800 8.929834 3.401649 1.084155 42 H 3.715122 4.803146 7.102615 4.405532 5.371448 43 H 7.581451 8.341009 2.220576 8.923368 9.593656 44 H 5.798582 4.892434 7.953261 6.368218 5.533496 45 H 9.240331 9.540972 2.745890 10.611607 10.883454 46 H 7.391817 6.661236 2.670875 8.643312 8.014889 47 H 11.250939 11.180279 4.655777 12.619527 12.558971 48 H 9.811092 8.868349 4.630102 11.037160 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078008 8.854798 0.000000 24 C 7.823453 2.538618 9.812043 0.000000 25 C 2.090996 7.662940 5.632891 7.946860 0.000000 26 C 8.830265 3.025627 11.106182 1.403779 9.024806 27 C 8.032912 3.778118 9.783948 1.403216 7.807853 28 C 9.876338 4.409610 12.213751 2.425955 9.857756 29 C 9.167493 4.960032 11.019383 2.426837 8.752009 30 C 10.034517 5.219198 12.180155 2.803776 9.737891 31 C 11.263380 6.624126 13.451898 4.232351 10.817706 32 H 4.950263 4.211288 4.844340 5.688427 6.038174 33 H 3.198227 3.824889 6.132038 4.663817 3.871283 34 H 2.646806 4.614916 5.108096 6.065331 4.137732 35 H 6.410595 4.871283 5.727689 4.901445 6.527718 36 H 6.153618 5.781510 4.316239 6.398540 6.582298 37 H 7.009706 4.634066 5.932960 5.355640 7.593196 38 H 3.677147 5.671156 5.124534 5.635076 3.138957 39 H 4.687787 7.285968 3.372928 7.434836 4.276834 40 H 5.058135 8.515198 2.162733 9.989970 6.336346 41 H 5.779360 9.439988 2.145523 9.850643 5.539567 42 H 1.081145 6.945178 5.175741 8.213096 3.150613 43 H 7.615003 1.080595 9.826191 2.948846 8.471482 44 H 3.136743 8.480596 6.223380 8.508416 1.081491 45 H 8.948835 2.727887 11.342881 2.165832 9.369428 46 H 7.466786 4.044492 8.888297 2.147339 7.141267 47 H 10.706408 5.068262 13.198812 3.408811 10.746616 48 H 9.522157 5.902193 11.179461 3.409985 8.886864 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141258 8.078492 7.520828 8.394508 33 H 5.709018 5.019971 6.821950 6.254638 7.062859 34 H 7.066334 6.557792 8.293698 7.863642 8.651931 35 H 6.254993 4.669752 7.192695 5.859560 7.028223 36 H 7.706559 6.350922 8.763822 7.593377 8.719432 37 H 6.541205 5.516426 7.632876 6.771277 7.738025 38 H 6.935116 5.328783 7.797749 6.404085 7.570810 39 H 8.812842 7.053865 9.703371 8.130889 9.404697 40 H 11.149490 10.261836 12.389690 11.593950 12.599090 41 H 11.223914 9.516639 12.161596 10.598255 11.881835 42 H 9.152620 8.580253 10.278489 9.770546 10.565546 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583794 8.221621 10.304621 9.045289 10.061281 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382635 3.251907 0.000000 34 H 10.015100 2.606376 1.778881 0.000000 35 H 8.269170 3.059450 4.266267 4.749376 0.000000 36 H 9.998144 2.496838 4.716692 4.527042 1.776031 37 H 9.045668 2.473872 4.854811 4.877634 1.774132 38 H 8.740670 4.034336 2.600974 3.460923 3.492647 39 H 10.555173 4.319277 4.530193 4.581159 3.546189 40 H 13.957926 4.494148 6.149627 4.650796 6.438269 41 H 13.028263 5.806239 6.602097 6.116075 5.556452 42 H 11.840234 4.914931 3.580349 2.546722 6.846329 43 H 6.635010 5.143132 4.667242 5.397768 5.926853 44 H 11.044540 6.969114 4.766330 5.189953 7.122257 45 H 4.580837 6.844877 5.868269 7.052323 6.736072 46 H 4.596569 5.573800 4.582481 6.085489 3.783572 47 H 2.676179 8.956407 7.685811 9.113623 8.221458 48 H 2.676178 8.048916 6.775463 8.409926 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990175 4.822095 0.000000 39 H 3.171348 4.712112 2.412166 0.000000 40 H 4.931353 6.132849 6.056489 4.951066 0.000000 41 H 4.521576 6.288670 4.768566 2.498569 4.300572 42 H 6.420175 7.187033 4.508450 5.357774 4.701594 43 H 6.815408 5.592378 6.667613 8.347275 9.354841 44 H 7.266333 8.338928 3.662991 4.661164 7.154574 45 H 8.031591 6.781822 7.433627 9.307536 11.178282 46 H 5.501241 4.870101 4.465381 6.052584 9.516709 47 H 9.757910 8.562252 8.810764 10.753815 13.285727 48 H 7.826628 7.162397 6.520302 8.117465 11.943693 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.485515 7.610408 0.000000 44 H 5.807187 4.167815 9.291407 0.000000 45 H 11.654924 9.149027 2.249728 10.010157 0.000000 46 H 8.508133 8.074662 4.798811 7.531815 4.298448 47 H 13.207325 11.061495 4.700636 11.199034 2.451514 48 H 10.550400 10.211863 6.348173 9.065336 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3108669941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3485 3057. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000366 -0.000003134 -0.000002179 2 9 0.000000253 -0.000002300 -0.000000836 3 9 -0.000000249 0.000001399 -0.000000230 4 8 -0.000000200 0.000001440 0.000000556 5 7 -0.000000095 -0.000001009 0.000003169 6 7 0.000000226 -0.000000206 -0.000001308 7 7 -0.000000152 0.000000213 0.000003740 8 7 -0.000000001 -0.000001238 0.000005260 9 7 -0.000000275 0.000002464 -0.000000040 10 6 -0.000000048 -0.000000034 0.000000181 11 6 0.000000032 -0.000000311 -0.000001708 12 6 0.000000102 -0.000001320 0.000001310 13 6 -0.000000151 0.000000423 -0.000000147 14 6 -0.000000021 0.000001058 -0.000002877 15 6 0.000000193 -0.000001139 -0.000001518 16 6 0.000000132 -0.000000792 -0.000000338 17 6 -0.000000110 0.000001974 0.000000496 18 6 0.000000191 -0.000001154 -0.000001554 19 6 0.000000176 -0.000000474 -0.000000409 20 6 -0.000000351 0.000002342 0.000000227 21 6 0.000000195 -0.000001911 0.000003761 22 6 0.000000469 -0.000002835 -0.000001906 23 6 -0.000000078 0.000001123 -0.000000152 24 6 0.000000131 -0.000000442 -0.000001162 25 6 -0.000000363 0.000000486 0.000005164 26 6 0.000000102 -0.000001370 -0.000001340 27 6 -0.000000103 0.000001234 -0.000000733 28 6 0.000000059 -0.000000667 -0.000000864 29 6 -0.000000347 0.000001952 -0.000000434 30 6 -0.000000079 0.000001097 -0.000000659 31 6 -0.000000196 0.000001798 -0.000000258 32 1 0.000000285 -0.000001354 -0.000002140 33 1 0.000000121 -0.000001479 0.000001440 34 1 0.000000278 -0.000002486 0.000000859 35 1 -0.000000153 0.000002077 -0.000002447 36 1 -0.000000065 0.000001578 -0.000002902 37 1 0.000000068 0.000000728 -0.000004108 38 1 -0.000000258 0.000001572 0.000001772 39 1 -0.000000372 0.000002934 0.000000633 40 1 0.000000195 -0.000001455 -0.000000815 41 1 -0.000000460 0.000003572 0.000000504 42 1 0.000000274 -0.000002988 0.000003392 43 1 0.000000539 -0.000003818 -0.000002002 44 1 -0.000000374 0.000001195 0.000006051 45 1 0.000000426 -0.000002643 -0.000001612 46 1 -0.000000163 0.000001942 -0.000000623 47 1 0.000000241 -0.000001332 -0.000001062 48 1 -0.000000390 0.000003289 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000042 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= 1.14D-11 DEPred=-7.04D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.02818414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20903 0.79097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.493382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714652 2.562764 2 9 0 -3.569178 -1.142514 1.732023 3 9 0 -7.010374 -1.112142 -1.438046 4 8 0 -0.873533 0.290062 -1.258574 5 7 0 -2.130560 2.040724 0.730549 6 7 0 1.550235 -1.017780 0.229945 7 7 0 -1.823202 2.743066 -0.382392 8 7 0 -3.484589 3.761606 0.750831 9 7 0 8.660754 0.930110 -1.670617 10 6 0 -1.561270 -0.209892 -0.138839 11 6 0 -0.886741 -1.562344 0.256231 12 6 0 -1.438033 0.801603 1.025506 13 6 0 -3.038198 -0.457644 -0.476214 14 6 0 -0.805335 -2.513835 -0.940632 15 6 0 0.478390 -1.383423 0.866276 16 6 0 -3.968977 -0.907373 0.461943 17 6 0 -3.519358 -0.242653 -1.770086 18 6 0 2.652132 -0.968639 1.055302 19 6 0 -5.304182 -1.134735 0.170908 20 6 0 -4.851012 -0.456755 -2.113543 21 6 0 -3.121984 2.659733 1.390054 22 6 0 2.404192 -1.316161 2.361079 23 6 0 -5.722438 -0.899771 -1.130617 24 6 0 3.948817 -0.565555 0.491505 25 6 0 -2.665501 3.762675 -0.326747 26 6 0 5.113892 -0.523095 1.273422 27 6 0 4.033621 -0.211626 -0.863691 28 6 0 6.325806 -0.139712 0.723527 29 6 0 5.240590 0.173389 -1.425477 30 6 0 6.396680 0.211792 -0.633154 31 6 0 7.644516 0.607681 -1.204996 32 1 0 -1.527090 -2.012019 1.021024 33 1 0 -0.380025 1.026589 1.182314 34 1 0 -1.859199 0.401377 1.947539 35 1 0 -0.152172 -2.100696 -1.710637 36 1 0 -1.796857 -2.678084 -1.370166 37 1 0 -0.403982 -3.479848 -0.623405 38 1 0 -1.072145 1.245339 -1.315323 39 1 0 -2.815604 0.095425 -2.522215 40 1 0 -5.989094 -1.482413 0.935015 41 1 0 -5.210896 -0.286368 -3.121930 42 1 0 -3.535393 2.283106 2.315322 43 1 0 3.087304 -1.361146 3.197152 44 1 0 -2.679784 4.528953 -1.089790 45 1 0 5.081128 -0.792716 2.323743 46 1 0 3.135064 -0.242871 -1.469298 47 1 0 7.219538 -0.111096 1.337579 48 1 0 5.294164 0.445148 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076022 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336684 8.722106 3.130622 4.811788 7 N 5.930781 4.755724 6.548571 2.772507 1.351440 8 N 7.156588 5.002028 6.401231 4.786119 2.189804 9 N 9.352698 12.862542 15.805352 9.564626 11.110874 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672691 2.969939 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081966 6.380806 2.822690 5.029222 15 C 1.749960 4.146127 7.839968 3.023779 4.306951 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660020 18 C 2.538004 6.260422 9.980051 4.400985 5.660024 19 C 6.536687 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843697 6.111037 4.205484 1.342028 22 C 1.711999 6.008911 10.154262 5.140556 5.872927 23 C 7.497778 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641467 11.141176 5.200953 6.618810 25 C 7.072915 5.395928 6.623953 4.017274 2.090252 26 C 4.702433 8.717207 12.437719 6.551449 7.703892 27 C 4.977163 8.087449 11.095524 4.948513 6.753651 28 C 6.077531 9.996669 13.545174 7.479567 8.732954 29 C 6.294672 9.450578 12.318234 6.117513 7.903748 30 C 6.767082 10.331821 13.496287 7.297484 8.827145 31 C 8.191656 11.723319 14.757301 8.524137 10.067376 32 H 2.767175 2.330598 6.076447 3.305038 4.107709 33 H 3.271138 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347246 3.356052 2.059650 35 H 4.384926 4.944285 6.934442 2.537804 5.198535 36 H 4.784365 3.888788 5.444037 3.110446 5.176051 37 H 3.821345 4.585809 7.064991 3.851771 5.940621 38 H 5.208330 4.606879 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851486 40 H 6.938213 2.570359 2.609892 5.841444 5.229014 41 H 8.360959 5.195102 2.599133 4.755742 5.453936 42 H 5.866903 3.475090 6.139298 4.881644 2.131622 43 H 2.446120 6.819322 11.113513 6.186131 6.699474 44 H 8.006080 6.396811 7.120200 4.610773 3.131544 45 H 4.433168 8.677574 12.667183 7.033022 7.910442 46 H 4.909700 7.483628 10.182659 4.049355 6.146619 47 H 6.775566 10.845082 14.532605 8.508745 9.613696 48 H 7.118542 9.938481 12.445916 6.288302 8.242815 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961559 2.254290 0.000000 9 N 7.613533 10.717261 12.703942 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587871 2.428952 3.609079 10.453282 1.547258 13 C 4.676124 3.424844 4.416669 11.841366 1.535096 14 C 3.026077 5.383558 7.029979 10.099528 2.553912 15 C 1.299024 4.887168 6.495372 8.873519 2.558837 16 C 5.525189 4.317748 4.702919 12.939639 2.577687 17 C 5.504700 3.703668 4.731841 12.236846 2.548755 18 C 1.377609 5.989352 7.754177 6.865816 4.444596 19 C 6.855669 5.240295 5.255604 14.236370 3.867901 20 C 6.839785 4.733220 5.278855 13.589974 3.844840 21 C 6.058018 2.198941 1.324467 12.296024 3.606673 22 C 2.315168 6.471075 7.940677 7.774630 4.816462 23 C 7.399786 5.388333 5.502385 14.509179 4.332998 24 C 2.454815 6.710207 8.605062 5.395752 5.557418 25 C 6.398053 1.323694 1.353544 11.752169 4.127460 26 C 3.746092 7.844284 9.621103 4.833156 6.830107 27 C 2.830747 6.577555 8.655445 4.833741 5.641651 28 C 4.880646 8.714345 10.557693 3.511186 7.934392 29 C 4.216399 7.588704 9.681961 3.511445 6.933084 30 C 5.073934 8.604458 10.590376 2.591977 7.984431 31 C 6.468496 9.740341 11.731559 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968561 2.734476 4.159905 9.480728 2.160943 34 H 4.072883 3.303541 3.919839 11.137326 2.194398 35 H 2.799421 5.293260 7.178468 9.319606 2.833945 36 H 4.064480 5.510468 6.986893 11.066660 2.768328 37 H 3.257139 6.387248 7.988574 10.134783 3.502390 38 H 3.792945 1.917716 4.052219 9.744481 1.934181 39 H 5.279598 3.545943 4.959965 11.538141 2.710545 40 H 7.586468 6.078230 5.814310 15.074072 4.730549 41 H 7.581749 5.306506 5.862125 14.000314 4.714281 42 H 6.411572 3.228129 2.153178 12.902105 4.016853 43 H 3.359286 7.332855 8.684288 7.746508 5.836391 44 H 7.099368 2.103221 2.150446 11.912046 4.961053 45 H 4.111186 8.215516 9.827889 5.633539 7.108126 46 H 2.449407 5.889108 8.048889 5.652403 4.881267 47 H 5.847215 9.637204 11.398265 3.494347 8.904615 48 H 4.844644 7.766195 9.923076 3.495020 7.271922 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815307 4.491012 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456916 5.914940 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834983 5.829539 20 C 4.749064 4.804739 2.442773 4.687729 6.175805 21 C 4.909969 2.534015 3.634283 6.129010 5.439131 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178726 6.532364 24 C 4.942829 5.583228 7.054538 5.333739 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689096 8.337990 6.625883 4.732209 27 C 5.223852 5.876623 7.086698 5.359252 4.123780 28 C 7.366348 7.826524 9.445901 7.697991 5.979922 29 C 6.586736 7.141847 8.356892 6.633962 5.509477 30 C 7.548959 8.030053 9.459899 7.706659 6.310242 31 C 8.923370 9.354434 10.760410 9.011866 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149988 2.577773 34 H 2.768104 1.089820 2.828875 4.236818 3.133523 35 H 2.167484 4.190854 3.542960 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751522 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092845 3.427755 5.608319 6.468607 41 H 5.633685 5.711340 3.427793 5.397095 7.034010 42 H 5.103205 2.873568 3.943550 6.408206 5.626155 43 H 4.947982 5.465547 7.199425 5.796774 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835696 8.595086 6.947578 4.863984 46 H 4.570927 5.313021 6.256318 4.578593 3.716676 47 H 8.305853 8.711140 10.422624 8.681128 6.876337 48 H 7.049106 7.595972 8.616031 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647926 6.826212 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781935 4.309088 6.827705 4.543819 4.997722 22 C 6.662665 7.301191 1.373789 8.015534 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809782 1.470284 9.276030 9.177968 25 C 4.912273 4.342229 7.250698 5.585241 5.076680 26 C 9.127139 9.158307 2.511244 10.494088 10.524982 27 C 8.141433 7.607234 2.482764 9.440184 8.975462 28 C 10.326679 10.156573 3.780619 11.685550 11.535630 29 C 9.462902 8.776591 3.762792 10.744852 10.134641 30 C 10.483254 9.991344 4.273867 11.805499 11.364377 31 C 11.829932 11.210463 5.702423 13.137652 12.573651 32 H 2.737814 3.858767 4.307634 3.969729 4.826263 33 H 4.140015 4.492556 3.631948 5.471891 5.749149 34 H 2.893265 4.122092 4.798452 4.169408 5.116612 35 H 4.551057 3.846270 4.098305 5.569245 4.994394 36 H 3.348155 3.009696 5.347766 4.130152 3.848997 37 H 4.528222 4.636796 4.296983 5.490214 5.579936 38 H 4.022993 2.899963 4.938805 5.077772 4.220677 39 H 3.352771 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657322 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715126 4.803153 7.102603 4.405537 5.371456 43 H 7.581450 8.341011 2.220576 8.923365 9.593658 44 H 5.798581 4.892435 7.953256 6.368217 5.533497 45 H 9.240338 9.540984 2.745890 10.611613 10.883464 46 H 7.391796 6.661217 2.670874 8.643296 8.014874 47 H 11.250941 11.180286 4.655777 12.619529 12.558977 48 H 9.811072 8.868330 4.630101 11.037144 10.191576 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078012 8.854797 0.000000 24 C 7.823432 2.538618 9.812041 0.000000 25 C 2.090996 7.662947 5.632891 7.946843 0.000000 26 C 8.830268 3.025628 11.106184 1.403779 9.024817 27 C 8.032854 3.778118 9.783940 1.403216 7.807791 28 C 9.876330 4.409611 12.213752 2.425955 9.857754 29 C 9.167429 4.960032 11.019374 2.426837 8.751940 30 C 10.034478 5.219198 12.180150 2.803776 9.737853 31 C 11.263335 6.624126 13.451892 4.232350 10.817660 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198227 3.824895 6.132038 4.663798 3.871283 34 H 2.646806 4.614916 5.108096 6.065315 4.137732 35 H 6.410596 4.871280 5.727696 4.901449 6.527717 36 H 6.153622 5.781508 4.316245 6.398544 6.582297 37 H 7.009708 4.634062 5.932962 5.355650 7.593195 38 H 3.677148 5.671166 5.124533 5.635070 3.138956 39 H 4.687792 7.285973 3.372928 7.434836 4.276837 40 H 5.058137 8.515195 2.162733 9.989965 6.336344 41 H 5.779366 9.439990 2.145523 9.850644 5.539569 42 H 1.081145 6.945177 5.175748 8.213073 3.150613 43 H 7.615006 1.080595 9.826190 2.948847 8.471492 44 H 3.136743 8.480606 6.223379 8.508400 1.081491 45 H 8.948867 2.727889 11.342888 2.165832 9.369469 46 H 7.466703 4.044491 8.888283 2.147339 7.141175 47 H 10.706415 5.068263 13.198816 3.408811 10.746632 48 H 9.522071 5.902193 11.179447 3.409985 8.886766 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709022 5.019918 6.821944 6.254585 7.062828 34 H 7.066334 6.557752 8.293690 7.863601 8.651905 35 H 6.254987 4.669772 7.192692 5.859579 7.028231 36 H 7.706555 6.350938 8.763820 7.593393 8.719439 37 H 6.541198 5.516460 7.632875 6.771311 7.738042 38 H 6.935128 5.328748 7.797753 6.404048 7.570793 39 H 8.812850 7.053854 9.703376 8.130877 9.404693 40 H 11.149489 10.261825 12.389687 11.593938 12.599082 41 H 11.223921 9.516634 12.161601 10.598249 11.881834 42 H 9.152620 8.580197 10.278478 9.770484 10.565506 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583807 8.221558 10.304621 9.045218 10.061243 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382600 3.251909 0.000000 34 H 10.015071 2.606378 1.778881 0.000000 35 H 8.269180 3.059450 4.266263 4.749375 0.000000 36 H 9.998153 2.496839 4.716691 4.527044 1.776031 37 H 9.045687 2.473871 4.854810 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492645 39 H 10.555168 4.319274 4.530193 4.581159 3.546191 40 H 13.957918 4.494147 6.149627 4.650796 6.438276 41 H 13.028261 5.806235 6.602098 6.116076 5.556457 42 H 11.840188 4.914935 3.580348 2.546722 6.846331 43 H 6.635011 5.143132 4.667250 5.397769 5.926849 44 H 11.044493 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844876 5.868298 7.052342 6.736058 46 H 4.596569 5.573802 4.582404 6.085433 3.783607 47 H 2.676179 8.956406 7.685818 9.113625 8.221451 48 H 2.676178 8.048917 6.775394 8.409873 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990171 4.822093 0.000000 39 H 3.171342 4.712110 2.412165 0.000000 40 H 4.931362 6.132854 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300572 42 H 6.420182 7.187036 4.508451 5.357780 4.701598 43 H 6.815406 5.592373 6.667624 8.347280 9.354837 44 H 7.266331 8.338927 3.662990 4.661166 7.154572 45 H 8.031579 6.781799 7.433655 9.307550 11.178286 46 H 5.501267 4.870154 4.465320 6.052564 9.516693 47 H 9.757904 8.562243 8.810778 10.753824 13.285727 48 H 7.826651 7.162443 6.520247 8.117446 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485517 7.610408 0.000000 44 H 5.807189 4.167815 9.291418 0.000000 45 H 11.654935 9.149054 2.249731 10.010202 0.000000 46 H 8.508122 8.074584 4.798810 7.531720 4.298448 47 H 13.207332 11.061498 4.700638 11.199052 2.451514 48 H 10.550389 10.211782 6.348172 9.065232 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113399204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000438 -0.000003156 -0.000002104 2 9 0.000000304 -0.000002322 -0.000000736 3 9 -0.000000181 0.000001412 -0.000000215 4 8 -0.000000204 0.000001459 0.000000583 5 7 -0.000000060 -0.000000990 0.000003067 6 7 0.000000138 -0.000000230 -0.000001350 7 7 -0.000000151 0.000000357 0.000003715 8 7 -0.000000042 -0.000001192 0.000005340 9 7 -0.000000277 0.000002434 -0.000000035 10 6 -0.000000027 0.000000021 0.000000145 11 6 0.000000057 -0.000000339 -0.000001722 12 6 0.000000123 -0.000001400 0.000001326 13 6 -0.000000064 0.000000428 -0.000000047 14 6 -0.000000015 0.000001101 -0.000002865 15 6 0.000000214 -0.000001080 -0.000001618 16 6 0.000000092 -0.000000773 -0.000000458 17 6 -0.000000199 0.000001982 0.000000405 18 6 0.000000178 -0.000001198 -0.000001511 19 6 0.000000096 -0.000000485 -0.000000475 20 6 -0.000000314 0.000002344 0.000000261 21 6 0.000000071 -0.000001887 0.000003825 22 6 0.000000427 -0.000002803 -0.000001877 23 6 -0.000000119 0.000001098 -0.000000124 24 6 0.000000098 -0.000000443 -0.000001160 25 6 -0.000000242 0.000000300 0.000005083 26 6 0.000000178 -0.000001350 -0.000001300 27 6 -0.000000111 0.000001227 -0.000000760 28 6 0.000000107 -0.000000604 -0.000000999 29 6 -0.000000223 0.000001955 -0.000000428 30 6 -0.000000077 0.000001075 -0.000000595 31 6 -0.000000260 0.000001806 -0.000000243 32 1 0.000000257 -0.000001359 -0.000002129 33 1 0.000000122 -0.000001484 0.000001436 34 1 0.000000278 -0.000002488 0.000000866 35 1 -0.000000162 0.000002066 -0.000002437 36 1 -0.000000074 0.000001575 -0.000002907 37 1 0.000000071 0.000000722 -0.000004104 38 1 -0.000000251 0.000001561 0.000001789 39 1 -0.000000380 0.000002941 0.000000640 40 1 0.000000209 -0.000001456 -0.000000821 41 1 -0.000000454 0.000003573 0.000000520 42 1 0.000000265 -0.000003013 0.000003401 43 1 0.000000531 -0.000003815 -0.000002005 44 1 -0.000000379 0.000001201 0.000006066 45 1 0.000000398 -0.000002631 -0.000001600 46 1 -0.000000194 0.000001921 -0.000000635 47 1 0.000000203 -0.000001324 -0.000001077 48 1 -0.000000395 0.000003263 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000020 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= -6.87D-11 DEPred=-1.49D-11 R= 4.60D+00 Trust test= 4.60D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.11527163D-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: 0.62817 0.37183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 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0.00000 1.06214 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92781 -0.00000 -0.00000 0.00001 0.00000 1.92781 D64 -1.24512 -0.00000 -0.00000 0.00001 0.00001 -1.24511 D65 -2.17215 -0.00000 -0.00000 0.00001 0.00000 -2.17215 D66 0.93811 0.00000 -0.00000 0.00001 0.00001 0.93812 D67 -0.10992 -0.00000 -0.00000 0.00001 0.00000 -0.10991 D68 3.00034 0.00000 -0.00000 0.00001 0.00001 3.00035 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00001 -0.00001 -0.00002 -3.11767 D90 0.02430 -0.00000 -0.00001 -0.00001 -0.00002 0.02428 D91 0.02308 -0.00000 -0.00001 -0.00001 -0.00002 0.02306 D92 -3.11816 -0.00000 -0.00001 -0.00000 -0.00002 -3.11818 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.861291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562755 2 9 0 -3.569174 -1.142508 1.732027 3 9 0 -7.010381 -1.112130 -1.438031 4 8 0 -0.873536 0.290056 -1.258582 5 7 0 -2.130551 2.040721 0.730546 6 7 0 1.550234 -1.017784 0.229941 7 7 0 -1.823200 2.743061 -0.382398 8 7 0 -3.484575 3.761607 0.750836 9 7 0 8.660752 0.930128 -1.670604 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562350 0.256224 12 6 0 -1.438025 0.801599 1.025500 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940641 15 6 0 0.478389 -1.383432 0.866270 16 6 0 -3.968977 -0.907368 0.461947 17 6 0 -3.519363 -0.242655 -1.770085 18 6 0 2.652130 -0.968646 1.055299 19 6 0 -5.304183 -1.134726 0.170917 20 6 0 -4.851019 -0.456752 -2.113537 21 6 0 -3.121968 2.659734 1.390058 22 6 0 2.404189 -1.316176 2.361073 23 6 0 -5.722443 -0.899763 -1.130607 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665495 3.762673 -0.326749 26 6 0 5.113884 -0.523076 1.273429 27 6 0 4.033624 -0.211640 -0.863694 28 6 0 6.325799 -0.139689 0.723538 29 6 0 5.240593 0.173379 -1.425476 30 6 0 6.396677 0.211801 -0.633147 31 6 0 7.644514 0.607695 -1.204985 32 1 0 -1.527092 -2.012025 1.021015 33 1 0 -0.380015 1.026583 1.182303 34 1 0 -1.859188 0.401374 1.947535 35 1 0 -0.152174 -2.100700 -1.710646 36 1 0 -1.796860 -2.678085 -1.370176 37 1 0 -0.403987 -3.479853 -0.623416 38 1 0 -1.072147 1.245333 -1.315332 39 1 0 -2.815610 0.095419 -2.522217 40 1 0 -5.989094 -1.482400 0.935027 41 1 0 -5.210905 -0.286366 -3.121923 42 1 0 -3.535371 2.283110 2.315329 43 1 0 3.087301 -1.361166 3.197147 44 1 0 -2.679782 4.528950 -1.089793 45 1 0 5.081117 -0.792684 2.323754 46 1 0 3.135071 -0.242900 -1.469305 47 1 0 7.219526 -0.111058 1.337595 48 1 0 5.294171 0.445127 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611096 4.273458 6.297555 0.000000 5 N 5.076025 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811781 7 N 5.930788 4.755719 6.548566 2.772507 1.351440 8 N 7.156591 5.002023 6.401232 4.786121 2.189804 9 N 9.352697 12.862535 15.805357 9.564627 11.110857 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746965 3.660022 18 C 2.538004 6.260417 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843693 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141177 5.200956 6.618799 25 C 7.072921 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717196 12.437717 6.551447 7.703870 27 C 4.977163 8.087448 11.095530 4.948520 6.753649 28 C 6.077530 9.996659 13.545173 7.479565 8.732931 29 C 6.294673 9.450576 12.318241 6.117519 7.903743 30 C 6.767082 10.331815 13.496291 7.297485 8.827130 31 C 8.191656 11.723312 14.757305 8.524138 10.067360 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271145 3.895881 7.443252 2.596912 2.072905 34 H 3.416387 2.313887 6.347248 3.356052 2.059650 35 H 4.384924 4.944291 6.934450 2.537802 5.198534 36 H 4.784363 3.888798 5.444044 3.110441 5.176052 37 H 3.821341 4.585815 7.064995 3.851770 5.940621 38 H 5.208337 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866900 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186137 6.699473 44 H 8.006087 6.396806 7.120193 4.610774 3.131544 45 H 4.433168 8.677560 12.667178 7.033018 7.910414 46 H 4.909700 7.483631 10.182669 4.049367 6.146629 47 H 6.775565 10.845069 14.532602 8.508741 9.613668 48 H 7.118542 9.938481 12.445927 6.288309 8.242816 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613534 10.717249 12.703920 0.000000 10 C 3.235760 2.974539 4.501497 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587863 2.428953 3.609079 10.453267 1.547258 13 C 4.676124 3.424841 4.416671 11.841365 1.535096 14 C 3.026080 5.383556 7.029981 10.099535 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525188 4.317744 4.702917 12.939637 2.577687 17 C 5.504702 3.703666 4.731846 12.236851 2.548754 18 C 1.377609 5.989351 7.754169 6.865816 4.444594 19 C 6.855668 5.240290 5.255602 14.236370 3.867901 20 C 6.839787 4.733216 5.278859 13.589980 3.844840 21 C 6.058009 2.198941 1.324467 12.296002 3.606674 22 C 2.315168 6.471079 7.940673 7.774630 4.816462 23 C 7.399787 5.388328 5.502386 14.509183 4.332998 24 C 2.454815 6.710201 8.605049 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844269 9.621076 4.833157 6.830101 27 C 2.830747 6.577559 8.655444 4.833741 5.641653 28 C 4.880646 8.714328 10.557665 3.511186 7.934386 29 C 4.216399 7.588705 9.681956 3.511445 6.933084 30 C 5.073935 8.604448 10.590358 2.591977 7.984428 31 C 6.468496 9.740330 11.731539 1.163402 9.303309 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968550 2.734477 4.159905 9.480709 2.160943 34 H 4.072873 3.303541 3.919839 11.137308 2.194399 35 H 2.799424 5.293259 7.178470 9.319613 2.833946 36 H 4.064482 5.510465 6.986895 11.066667 2.768327 37 H 3.257144 6.387247 7.988575 10.134793 3.502389 38 H 3.792947 1.917717 4.052221 9.744480 1.934181 39 H 5.279601 3.545943 4.959972 11.538148 2.710545 40 H 7.586467 6.078224 5.814306 15.074070 4.730549 41 H 7.581752 5.306504 5.862130 14.000323 4.714281 42 H 6.411561 3.228129 2.153178 12.902079 4.016855 43 H 3.359286 7.332861 8.684285 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912034 4.961052 45 H 4.111186 8.215494 9.827854 5.633539 7.108117 46 H 2.449407 5.889124 8.048901 5.652403 4.881274 47 H 5.847215 9.637182 11.398228 3.494347 8.904607 48 H 4.844644 7.766202 9.923079 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829538 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798010 5.178731 6.532363 24 C 4.942830 5.583216 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689077 8.337985 6.625891 4.732209 27 C 5.223852 5.876619 7.086702 5.359252 4.123780 28 C 7.366349 7.826504 9.445897 7.697999 5.979922 29 C 6.586737 7.141840 8.356895 6.633964 5.509478 30 C 7.548960 8.030040 9.459899 7.706665 6.310242 31 C 8.923371 9.354420 10.760410 9.011872 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608327 6.468606 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362579 6.835672 8.595078 6.947589 4.863984 46 H 4.570928 5.313026 6.256326 4.578588 3.716677 47 H 8.305854 8.711116 10.422618 8.681138 6.876337 48 H 7.049106 7.595970 8.616037 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309093 6.827694 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342229 7.250694 5.585236 5.076679 26 C 9.127132 9.158306 2.511244 10.494082 10.524981 27 C 8.141435 7.607241 2.482764 9.440187 8.975470 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462904 8.776598 3.762792 10.744855 10.134649 30 C 10.483251 9.991347 4.273867 11.805498 11.364382 31 C 11.829929 11.210467 5.702423 13.137651 12.573657 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631938 5.471890 5.749149 34 H 2.893266 4.122094 4.798440 4.169409 5.116614 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348163 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296987 5.490219 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102588 4.405542 5.371464 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798575 4.892434 7.953255 6.368210 5.533493 45 H 9.240328 9.540980 2.745890 10.611604 10.883461 46 H 7.391803 6.661228 2.670874 8.643303 8.014886 47 H 11.250932 11.180284 4.655777 12.619522 12.558976 48 H 9.811076 8.868341 4.630101 11.037150 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823417 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632888 7.946835 0.000000 26 C 8.830240 3.025628 11.106182 1.403779 9.024797 27 C 8.032850 3.778118 9.783946 1.403216 7.807795 28 C 9.876300 4.409610 12.213750 2.425955 9.857733 29 C 9.167421 4.960032 11.019380 2.426837 8.751940 30 C 10.034458 5.219198 12.180153 2.803776 9.737841 31 C 11.263314 6.624126 13.451896 4.232350 10.817646 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663783 3.871284 34 H 2.646806 4.614908 5.108098 6.065300 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153625 5.781508 4.316251 6.398548 6.582296 37 H 7.009709 4.634062 5.932966 5.355657 7.593195 38 H 3.677150 5.671172 5.124531 5.635071 3.138958 39 H 4.687799 7.285975 3.372928 7.434840 4.276840 40 H 5.058136 8.515189 2.162733 9.989962 6.336338 41 H 5.779372 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945166 5.175755 8.213054 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471495 44 H 3.136743 8.480610 6.223373 8.508395 1.081491 45 H 8.948831 2.727888 11.342882 2.165832 9.369441 46 H 7.466711 4.044492 8.888293 2.147339 7.141191 47 H 10.706379 5.068263 13.198813 3.408811 10.746603 48 H 9.522070 5.902193 11.179457 3.409985 8.886774 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019911 6.821921 6.254575 7.062811 34 H 7.066311 6.557745 8.293668 7.863591 8.651888 35 H 6.254995 4.669773 7.192701 5.859581 7.028237 36 H 7.706562 6.350938 8.763828 7.593395 8.719444 37 H 6.541212 5.516461 7.632889 6.771314 7.738052 38 H 6.935123 5.328756 7.797748 6.404053 7.570792 39 H 8.812851 7.053863 9.703378 8.130887 9.404699 40 H 11.149482 10.261827 12.389681 11.593940 12.599080 41 H 11.223922 9.516643 12.161604 10.598260 11.881841 42 H 9.152587 8.580189 10.278445 9.770472 10.565483 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221565 10.304603 9.045221 10.061234 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382582 3.251913 0.000000 34 H 10.015053 2.606381 1.778881 0.000000 35 H 8.269186 3.059450 4.266259 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854809 4.877635 1.774132 38 H 8.740648 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319270 4.530194 4.581161 3.546192 40 H 13.957916 4.494147 6.149627 4.650796 6.438285 41 H 13.028269 5.806231 6.602098 6.116078 5.556462 42 H 11.840163 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397762 5.926849 44 H 11.044483 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868271 7.052314 6.736068 46 H 4.596569 5.573802 4.582406 6.085434 3.783602 47 H 2.676179 8.956407 7.685791 9.113598 8.221461 48 H 2.676178 8.048918 6.775388 8.409867 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412164 0.000000 40 H 4.931373 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300573 42 H 6.420188 7.187039 4.508453 5.357788 4.701601 43 H 6.815405 5.592372 6.667631 8.347283 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154563 45 H 8.031589 6.781817 7.433647 9.307548 11.178275 46 H 5.501264 4.870147 4.465336 6.052577 9.516699 47 H 9.757914 8.562260 8.810770 10.753825 13.285718 48 H 7.826651 7.162442 6.520256 8.117458 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807186 4.167815 9.291425 0.000000 45 H 11.654933 9.149013 2.249730 10.010177 0.000000 46 H 8.508135 8.074589 4.798810 7.531739 4.298448 47 H 13.207334 11.061457 4.700637 11.199027 2.451514 48 H 10.550403 10.211777 6.348173 9.065243 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115479555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2822 2624. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003149 -0.000002033 2 9 0.000000353 -0.000002343 -0.000000669 3 9 -0.000000088 0.000001425 -0.000000196 4 8 -0.000000186 0.000001478 0.000000638 5 7 -0.000000034 -0.000001038 0.000002942 6 7 0.000000055 -0.000000254 -0.000001346 7 7 -0.000000114 0.000000513 0.000003564 8 7 -0.000000067 -0.000001244 0.000005355 9 7 -0.000000345 0.000002419 -0.000000000 10 6 0.000000041 0.000000123 -0.000000003 11 6 0.000000129 -0.000000439 -0.000001685 12 6 0.000000180 -0.000001448 0.000001287 13 6 0.000000026 0.000000435 0.000000083 14 6 -0.000000024 0.000001110 -0.000002858 15 6 0.000000262 -0.000000995 -0.000001733 16 6 0.000000020 -0.000000778 -0.000000472 17 6 -0.000000347 0.000001996 0.000000225 18 6 0.000000112 -0.000001204 -0.000001534 19 6 0.000000035 -0.000000483 -0.000000539 20 6 -0.000000292 0.000002332 0.000000323 21 6 -0.000000109 -0.000001682 0.000003910 22 6 0.000000415 -0.000002811 -0.000001821 23 6 -0.000000150 0.000001084 -0.000000163 24 6 0.000000097 -0.000000447 -0.000001150 25 6 -0.000000147 0.000000141 0.000005146 26 6 0.000000237 -0.000001353 -0.000001257 27 6 -0.000000140 0.000001229 -0.000000746 28 6 0.000000128 -0.000000629 -0.000000978 29 6 -0.000000227 0.000001993 -0.000000473 30 6 -0.000000185 0.000001023 -0.000000538 31 6 -0.000000048 0.000001868 -0.000000344 32 1 0.000000215 -0.000001358 -0.000002108 33 1 0.000000142 -0.000001496 0.000001432 34 1 0.000000241 -0.000002525 0.000000919 35 1 -0.000000162 0.000002070 -0.000002433 36 1 -0.000000080 0.000001577 -0.000002910 37 1 0.000000067 0.000000726 -0.000004097 38 1 -0.000000268 0.000001545 0.000001840 39 1 -0.000000375 0.000002950 0.000000666 40 1 0.000000219 -0.000001456 -0.000000822 41 1 -0.000000441 0.000003566 0.000000557 42 1 0.000000246 -0.000003057 0.000003425 43 1 0.000000542 -0.000003811 -0.000002013 44 1 -0.000000369 0.000001181 0.000006093 45 1 0.000000369 -0.000002664 -0.000001625 46 1 -0.000000222 0.000001945 -0.000000643 47 1 0.000000213 -0.000001345 -0.000001106 48 1 -0.000000383 0.000003281 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000036 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= 5.50D-11 DEPred=-2.86D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.91705144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37131 0.62869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 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0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.787362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714657 2.562761 2 9 0 -3.569177 -1.142512 1.732024 3 9 0 -7.010376 -1.112139 -1.438042 4 8 0 -0.873534 0.290061 -1.258576 5 7 0 -2.130558 2.040723 0.730549 6 7 0 1.550235 -1.017781 0.229944 7 7 0 -1.823202 2.743065 -0.382393 8 7 0 -3.484587 3.761605 0.750833 9 7 0 8.660754 0.930113 -1.670614 10 6 0 -1.561270 -0.209893 -0.138840 11 6 0 -0.886741 -1.562346 0.256229 12 6 0 -1.438031 0.801602 1.025504 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805335 -2.513836 -0.940636 15 6 0 0.478390 -1.383425 0.866274 16 6 0 -3.968977 -0.907371 0.461944 17 6 0 -3.519360 -0.242654 -1.770086 18 6 0 2.652132 -0.968641 1.055301 19 6 0 -5.304182 -1.134732 0.170911 20 6 0 -4.851014 -0.456754 -2.113542 21 6 0 -3.121980 2.659732 1.390056 22 6 0 2.404191 -1.316164 2.361077 23 6 0 -5.722439 -0.899768 -1.130614 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665501 3.762674 -0.326746 26 6 0 5.113889 -0.523088 1.273424 27 6 0 4.033622 -0.211632 -0.863692 28 6 0 6.325804 -0.139704 0.723530 29 6 0 5.240592 0.173383 -1.425477 30 6 0 6.396680 0.211793 -0.633152 31 6 0 7.644516 0.607683 -1.204993 32 1 0 -1.527090 -2.012021 1.021021 33 1 0 -0.380022 1.026588 1.182311 34 1 0 -1.859195 0.401376 1.947538 35 1 0 -0.152173 -2.100696 -1.710640 36 1 0 -1.796858 -2.678084 -1.370169 37 1 0 -0.403983 -3.479849 -0.623409 38 1 0 -1.072145 1.245338 -1.315325 39 1 0 -2.815605 0.095423 -2.522216 40 1 0 -5.989094 -1.482409 0.935019 41 1 0 -5.210898 -0.286367 -3.121928 42 1 0 -3.535388 2.283105 2.315324 43 1 0 3.087303 -1.361151 3.197151 44 1 0 -2.679786 4.528953 -1.089789 45 1 0 5.081124 -0.792703 2.323747 46 1 0 3.135067 -0.242882 -1.469301 47 1 0 7.219535 -0.111083 1.337585 48 1 0 5.294167 0.445138 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076022 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336683 8.722107 3.130623 4.811786 7 N 5.930783 4.755722 6.548570 2.772507 1.351440 8 N 7.156588 5.002024 6.401230 4.786119 2.189804 9 N 9.352698 12.862540 15.805354 9.564627 11.110871 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081968 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260421 9.980051 4.400986 5.660022 19 C 6.536685 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959377 3.843694 6.111037 4.205485 1.342028 22 C 1.711999 6.008909 10.154261 5.140557 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141176 5.200954 6.618808 25 C 7.072916 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717204 12.437719 6.551448 7.703885 27 C 4.977163 8.087450 11.095526 4.948516 6.753653 28 C 6.077531 9.996666 13.545174 7.479566 8.732947 29 C 6.294672 9.450578 12.318236 6.117516 7.903749 30 C 6.767082 10.331820 13.496288 7.297485 8.827142 31 C 8.191656 11.723317 14.757303 8.524138 10.067373 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271139 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944287 6.934444 2.537803 5.198535 36 H 4.784364 3.888792 5.444040 3.110444 5.176051 37 H 3.821344 4.585811 7.064992 3.851771 5.940621 38 H 5.208331 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938211 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475087 6.139298 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186132 6.699473 44 H 8.006082 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677570 12.667181 7.033020 7.910433 46 H 4.909700 7.483629 10.182662 4.049360 6.146625 47 H 6.775565 10.845078 14.532604 8.508744 9.613688 48 H 7.118542 9.938482 12.445920 6.288306 8.242819 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613533 10.717260 12.703939 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497217 4.452118 5.944567 10.053842 1.562113 12 C 3.587869 2.428953 3.609079 10.453278 1.547258 13 C 4.676124 3.424843 4.416669 11.841366 1.535096 14 C 3.026078 5.383558 7.029979 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317747 4.702917 12.939639 2.577687 17 C 5.504701 3.703668 4.731842 12.236848 2.548755 18 C 1.377609 5.989352 7.754175 6.865816 4.444595 19 C 6.855669 5.240293 5.255602 14.236370 3.867901 20 C 6.839785 4.733219 5.278855 13.589977 3.844840 21 C 6.058016 2.198941 1.324467 12.296020 3.606673 22 C 2.315168 6.471076 7.940675 7.774630 4.816462 23 C 7.399787 5.388332 5.502384 14.509181 4.332998 24 C 2.454815 6.710206 8.605059 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752168 4.127460 26 C 3.746092 7.844280 9.621096 4.833157 6.830105 27 C 2.830747 6.577559 8.655447 4.833741 5.641652 28 C 4.880646 8.714341 10.557686 3.511186 7.934390 29 C 4.216399 7.588707 9.681963 3.511445 6.933085 30 C 5.073935 8.604457 10.590373 2.591977 7.984430 31 C 6.468496 9.740340 11.731556 1.163402 9.303312 32 H 3.329301 4.966698 6.102421 10.940440 2.143387 33 H 2.968558 2.734476 4.159905 9.480724 2.160943 34 H 4.072880 3.303541 3.919839 11.137321 2.194398 35 H 2.799422 5.293260 7.178468 9.319608 2.833945 36 H 4.064480 5.510467 6.986893 11.066662 2.768327 37 H 3.257140 6.387248 7.988574 10.134785 3.502390 38 H 3.792946 1.917717 4.052220 9.744482 1.934181 39 H 5.279599 3.545943 4.959967 11.538144 2.710545 40 H 7.586468 6.078228 5.814307 15.074072 4.730549 41 H 7.581750 5.306506 5.862125 14.000317 4.714281 42 H 6.411569 3.228129 2.153178 12.902100 4.016853 43 H 3.359286 7.332856 8.684286 7.746507 5.836391 44 H 7.099368 2.103221 2.150446 11.912047 4.961053 45 H 4.111186 8.215508 9.827878 5.633539 7.108123 46 H 2.449407 5.889116 8.048896 5.652403 4.881270 47 H 5.847215 9.637197 11.398254 3.494347 8.904613 48 H 4.844644 7.766201 9.923081 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439130 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532364 24 C 4.942829 5.583224 7.054538 5.333740 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689090 8.337989 6.625885 4.732209 27 C 5.223852 5.876623 7.086700 5.359251 4.123780 28 C 7.366348 7.826518 9.445900 7.697993 5.979922 29 C 6.586737 7.141846 8.356893 6.633962 5.509477 30 C 7.548959 8.030050 9.459900 7.706661 6.310242 31 C 8.923371 9.354431 10.760410 9.011867 7.720623 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190853 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103204 2.873568 3.943550 6.408206 5.626154 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835688 8.595083 6.947582 4.863984 46 H 4.570928 5.313024 6.256321 4.578590 3.716676 47 H 8.305853 8.711132 10.422622 8.681131 6.876337 48 H 7.049106 7.595973 8.616034 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826212 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781933 4.309089 6.827702 4.543817 4.997723 22 C 6.662664 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809783 1.470284 9.276029 9.177969 25 C 4.912271 4.342229 7.250697 5.585238 5.076679 26 C 9.127137 9.158307 2.511244 10.494087 10.524981 27 C 8.141435 7.607237 2.482764 9.440186 8.975465 28 C 10.326677 10.156573 3.780619 11.685549 11.535630 29 C 9.462903 8.776593 3.762792 10.744853 10.134644 30 C 10.483253 9.991345 4.273867 11.805499 11.364379 31 C 11.829932 11.210465 5.702423 13.137652 12.573653 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631945 5.471891 5.749149 34 H 2.893266 4.122093 4.798448 4.169408 5.116613 35 H 4.551059 3.846271 4.098305 5.569248 4.994395 36 H 3.348158 3.009695 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296984 5.490216 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715126 4.803154 7.102598 4.405537 5.371457 43 H 7.581448 8.341011 2.220576 8.923363 9.593657 44 H 5.798578 4.892434 7.953257 6.368214 5.533495 45 H 9.240335 9.540983 2.745890 10.611610 10.883463 46 H 7.391799 6.661221 2.670874 8.643299 8.014879 47 H 11.250938 11.180285 4.655777 12.619527 12.558977 48 H 9.811074 8.868335 4.630101 11.037147 10.191581 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078012 8.854796 0.000000 24 C 7.823428 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946842 0.000000 26 C 8.830260 3.025628 11.106183 1.403779 9.024811 27 C 8.032855 3.778118 9.783942 1.403216 7.807796 28 C 9.876322 4.409611 12.213752 2.425955 9.857748 29 C 9.167430 4.960032 11.019376 2.426836 8.751944 30 C 10.034474 5.219198 12.180151 2.803776 9.737852 31 C 11.263331 6.624126 13.451894 4.232350 10.817659 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198227 3.824894 6.132039 4.663794 3.871283 34 H 2.646806 4.614913 5.108097 6.065310 4.137732 35 H 6.410597 4.871280 5.727699 4.901450 6.527717 36 H 6.153622 5.781508 4.316247 6.398545 6.582297 37 H 7.009708 4.634062 5.932964 5.355652 7.593195 38 H 3.677148 5.671167 5.124532 5.635071 3.138957 39 H 4.687794 7.285973 3.372928 7.434837 4.276838 40 H 5.058135 8.515193 2.162733 9.989964 6.336341 41 H 5.779367 9.439990 2.145523 9.850646 5.539569 42 H 1.081145 6.945173 5.175748 8.213068 3.150613 43 H 7.615004 1.080595 9.826189 2.948847 8.471492 44 H 3.136743 8.480607 6.223377 8.508400 1.081491 45 H 8.948855 2.727889 11.342886 2.165832 9.369460 46 H 7.466708 4.044491 8.888286 2.147339 7.141184 47 H 10.706404 5.068263 13.198815 3.408811 10.746624 48 H 9.522075 5.902193 11.179451 3.409985 8.886773 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709015 5.019918 6.821937 6.254584 7.062824 34 H 7.066327 6.557751 8.293683 7.863599 8.651900 35 H 6.254990 4.669772 7.192695 5.859579 7.028233 36 H 7.706557 6.350937 8.763823 7.593393 8.719440 37 H 6.541202 5.516459 7.632879 6.771310 7.738044 38 H 6.935126 5.328752 7.797752 6.404051 7.570794 39 H 8.812850 7.053857 9.703377 8.130881 9.404695 40 H 11.149487 10.261826 12.389685 11.593939 12.599082 41 H 11.223921 9.516637 12.161602 10.598253 11.881836 42 H 9.152610 8.580197 10.278469 9.770483 10.565501 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583802 8.221564 10.304617 9.045223 10.061243 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382596 3.251911 0.000000 34 H 10.015066 2.606379 1.778881 0.000000 35 H 8.269181 3.059450 4.266262 4.749375 0.000000 36 H 9.998154 2.496839 4.716691 4.527045 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492645 39 H 10.555171 4.319273 4.530193 4.581160 3.546191 40 H 13.957917 4.494148 6.149627 4.650796 6.438279 41 H 13.028264 5.806234 6.602098 6.116077 5.556458 42 H 11.840183 4.914935 3.580348 2.546722 6.846331 43 H 6.635010 5.143131 4.667249 5.397766 5.926850 44 H 11.044494 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868289 7.052332 6.736062 46 H 4.596569 5.573802 4.582407 6.085435 3.783605 47 H 2.676179 8.956407 7.685809 9.113616 8.221454 48 H 2.676178 8.048917 6.775394 8.409872 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931366 6.132856 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420182 7.187036 4.508452 5.357782 4.701597 43 H 6.815406 5.592373 6.667626 8.347280 9.354835 44 H 7.266330 8.338927 3.662991 4.661167 7.154568 45 H 8.031582 6.781805 7.433652 9.307549 11.178282 46 H 5.501265 4.870150 4.465327 6.052569 9.516696 47 H 9.757907 8.562248 8.810775 10.753824 13.285724 48 H 7.826650 7.162441 6.520252 8.117450 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485517 7.610404 0.000000 44 H 5.807188 4.167815 9.291420 0.000000 45 H 11.654934 9.149041 2.249731 10.010194 0.000000 46 H 8.508126 8.074588 4.798810 7.531730 4.298448 47 H 13.207333 11.061486 4.700637 11.199045 2.451514 48 H 10.550394 10.211783 6.348173 9.065241 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114123305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2055. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 814 238. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003141 -0.000002136 2 9 0.000000289 -0.000002307 -0.000000827 3 9 -0.000000210 0.000001410 -0.000000224 4 8 -0.000000194 0.000001503 0.000000588 5 7 0.000000028 -0.000001063 0.000002968 6 7 0.000000097 -0.000000222 -0.000001350 7 7 -0.000000224 0.000000252 0.000003876 8 7 -0.000000068 -0.000001038 0.000005212 9 7 -0.000000247 0.000002458 -0.000000045 10 6 -0.000000051 0.000000068 0.000000131 11 6 0.000000105 -0.000000372 -0.000001664 12 6 0.000000074 -0.000001285 0.000001312 13 6 -0.000000114 0.000000393 -0.000000007 14 6 -0.000000025 0.000001086 -0.000002855 15 6 0.000000139 -0.000001092 -0.000001634 16 6 0.000000178 -0.000000776 -0.000000388 17 6 -0.000000199 0.000001981 0.000000403 18 6 0.000000264 -0.000001191 -0.000001452 19 6 0.000000116 -0.000000483 -0.000000448 20 6 -0.000000283 0.000002357 0.000000234 21 6 0.000000214 -0.000001951 0.000003749 22 6 0.000000422 -0.000002810 -0.000001890 23 6 -0.000000130 0.000001097 -0.000000140 24 6 0.000000104 -0.000000446 -0.000001170 25 6 -0.000000300 0.000000336 0.000005142 26 6 0.000000160 -0.000001356 -0.000001313 27 6 -0.000000109 0.000001220 -0.000000703 28 6 0.000000109 -0.000000621 -0.000000982 29 6 -0.000000237 0.000001971 -0.000000447 30 6 -0.000000055 0.000001076 -0.000000601 31 6 -0.000000305 0.000001782 -0.000000226 32 1 0.000000257 -0.000001350 -0.000002144 33 1 0.000000118 -0.000001503 0.000001434 34 1 0.000000283 -0.000002501 0.000000866 35 1 -0.000000152 0.000002072 -0.000002452 36 1 -0.000000077 0.000001575 -0.000002912 37 1 0.000000071 0.000000719 -0.000004106 38 1 -0.000000245 0.000001527 0.000001792 39 1 -0.000000387 0.000002938 0.000000643 40 1 0.000000196 -0.000001456 -0.000000817 41 1 -0.000000458 0.000003568 0.000000526 42 1 0.000000226 -0.000003037 0.000003473 43 1 0.000000530 -0.000003815 -0.000002018 44 1 -0.000000378 0.000001189 0.000006080 45 1 0.000000394 -0.000002633 -0.000001613 46 1 -0.000000200 0.000001925 -0.000000653 47 1 0.000000201 -0.000001321 -0.000001087 48 1 -0.000000388 0.000003265 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 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 0.000000022 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= -5.78D-11 DEPred=-4.79D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.41328030D-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: 0.83538 0.16462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.344637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714674 2.562756 2 9 0 -3.569174 -1.142505 1.732028 3 9 0 -7.010382 -1.112130 -1.438029 4 8 0 -0.873535 0.290053 -1.258583 5 7 0 -2.130548 2.040722 0.730542 6 7 0 1.550233 -1.017784 0.229942 7 7 0 -1.823197 2.743060 -0.382403 8 7 0 -3.484571 3.761609 0.750829 9 7 0 8.660748 0.930137 -1.670602 10 6 0 -1.561270 -0.209898 -0.138845 11 6 0 -0.886743 -1.562351 0.256225 12 6 0 -1.438024 0.801599 1.025498 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805339 -2.513842 -0.940639 15 6 0 0.478388 -1.383433 0.866271 16 6 0 -3.968976 -0.907367 0.461948 17 6 0 -3.519363 -0.242657 -1.770085 18 6 0 2.652130 -0.968647 1.055300 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851019 -0.456754 -2.113536 21 6 0 -3.121965 2.659737 1.390053 22 6 0 2.404189 -1.316179 2.361074 23 6 0 -5.722444 -0.899763 -1.130605 24 6 0 3.948814 -0.565556 0.491507 25 6 0 -2.665491 3.762672 -0.326755 26 6 0 5.113886 -0.523087 1.273427 27 6 0 4.033620 -0.211628 -0.863690 28 6 0 6.325800 -0.139698 0.723536 29 6 0 5.240588 0.173393 -1.425472 30 6 0 6.396675 0.211805 -0.633146 31 6 0 7.644511 0.607701 -1.204983 32 1 0 -1.527093 -2.012025 1.021017 33 1 0 -0.380014 1.026583 1.182301 34 1 0 -1.859187 0.401376 1.947534 35 1 0 -0.152175 -2.100704 -1.710643 36 1 0 -1.796861 -2.678087 -1.370173 37 1 0 -0.403989 -3.479856 -0.623412 38 1 0 -1.072145 1.245329 -1.315334 39 1 0 -2.815610 0.095415 -2.522218 40 1 0 -5.989094 -1.482397 0.935030 41 1 0 -5.210906 -0.286370 -3.121923 42 1 0 -3.535368 2.283114 2.315325 43 1 0 3.087302 -1.361170 3.197148 44 1 0 -2.679777 4.528949 -1.089800 45 1 0 5.081121 -0.792706 2.323749 46 1 0 3.135065 -0.242879 -1.469299 47 1 0 7.219529 -0.111075 1.337591 48 1 0 5.294164 0.445152 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076028 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811779 7 N 5.930791 4.755720 6.548567 2.772506 1.351440 8 N 7.156594 5.002024 6.401233 4.786120 2.189804 9 N 9.352697 12.862532 15.805356 9.564624 11.110849 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672696 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980051 4.400988 5.660016 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959382 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141177 5.200955 6.618796 25 C 7.072924 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717197 12.437718 6.551449 7.703873 27 C 4.977163 8.087444 11.095528 4.948514 6.753638 28 C 6.077531 9.996659 13.545174 7.479566 8.732932 29 C 6.294672 9.450572 12.318239 6.117513 7.903731 30 C 6.767082 10.331813 13.496289 7.297483 8.827124 31 C 8.191656 11.723309 14.757304 8.524135 10.067353 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888799 5.444045 3.110440 5.176052 37 H 3.821339 4.585815 7.064995 3.851770 5.940621 38 H 5.208339 4.606878 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186138 6.699475 44 H 8.006090 6.396806 7.120195 4.610774 3.131544 45 H 4.433168 8.677562 12.667180 7.033022 7.910423 46 H 4.909700 7.483625 10.182666 4.049358 6.146611 47 H 6.775565 10.845070 14.532603 8.508744 9.613672 48 H 7.118542 9.938476 12.445923 6.288301 8.242799 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717241 12.703910 0.000000 10 C 3.235759 2.974539 4.501497 10.398827 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587861 2.428953 3.609079 10.453261 1.547258 13 C 4.676123 3.424842 4.416671 11.841363 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939634 2.577687 17 C 5.504702 3.703667 4.731846 12.236849 2.548755 18 C 1.377609 5.989349 7.754168 6.865816 4.444594 19 C 6.855668 5.240290 5.255603 14.236368 3.867901 20 C 6.839787 4.733217 5.278860 13.589979 3.844841 21 C 6.058007 2.198941 1.324467 12.295993 3.606674 22 C 2.315168 6.471080 7.940675 7.774630 4.816463 23 C 7.399787 5.388329 5.502387 14.509181 4.332998 24 C 2.454815 6.710198 8.605045 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752143 4.127460 26 C 3.746092 7.844272 9.621080 4.833157 6.830102 27 C 2.830747 6.577546 8.655430 4.833741 5.641648 28 C 4.880646 8.714329 10.557666 3.511186 7.934386 29 C 4.216399 7.588691 9.681941 3.511445 6.933080 30 C 5.073934 8.604442 10.590350 2.591977 7.984426 31 C 6.468496 9.740322 11.731530 1.163402 9.303307 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968548 2.734477 4.159905 9.480703 2.160943 34 H 4.072871 3.303541 3.919839 11.137303 2.194398 35 H 2.799425 5.293258 7.178470 9.319614 2.833946 36 H 4.064483 5.510464 6.986895 11.066668 2.768327 37 H 3.257145 6.387247 7.988576 10.134797 3.502389 38 H 3.792945 1.917716 4.052221 9.744474 1.934181 39 H 5.279601 3.545943 4.959972 11.538146 2.710545 40 H 7.586466 6.078225 5.814307 15.074068 4.730549 41 H 7.581752 5.306504 5.862131 14.000322 4.714281 42 H 6.411559 3.228129 2.153177 12.902070 4.016855 43 H 3.359286 7.332863 8.684287 7.746508 5.836393 44 H 7.099363 2.103221 2.150446 11.912023 4.961052 45 H 4.111186 8.215503 9.827865 5.633539 7.108121 46 H 2.449406 5.889103 8.048881 5.652403 4.881266 47 H 5.847215 9.637186 11.398233 3.494347 8.904609 48 H 4.844644 7.766182 9.923057 3.495020 7.271918 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583214 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689079 8.337986 6.625889 4.732209 27 C 5.223852 5.876610 7.086698 5.359256 4.123780 28 C 7.366349 7.826505 9.445897 7.697998 5.979922 29 C 6.586737 7.141831 8.356891 6.633968 5.509477 30 C 7.548959 8.030035 9.459897 7.706666 6.310242 31 C 8.923371 9.354415 10.760407 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835679 8.595081 6.947585 4.863984 46 H 4.570928 5.313012 6.256320 4.578595 3.716676 47 H 8.305853 8.711120 10.422620 8.681136 6.876337 48 H 7.049106 7.595958 8.616031 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309093 6.827693 4.543820 4.997728 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250693 5.585237 5.076680 26 C 9.127133 9.158307 2.511244 10.494083 10.524982 27 C 8.141432 7.607238 2.482764 9.440185 8.975467 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462900 8.776594 3.762792 10.744852 10.134647 30 C 10.483249 9.991346 4.273867 11.805497 11.364381 31 C 11.829927 11.210466 5.702423 13.137649 12.573655 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102587 4.405542 5.371464 43 H 7.581445 8.341013 2.220576 8.923360 9.593658 44 H 5.798576 4.892434 7.953254 6.368211 5.533495 45 H 9.240331 9.540983 2.745891 10.611606 10.883463 46 H 7.391797 6.661223 2.670874 8.643299 8.014882 47 H 11.250933 11.180285 4.655777 12.619523 12.558977 48 H 9.811071 8.868336 4.630101 11.037146 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823414 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632889 7.946832 0.000000 26 C 8.830243 3.025628 11.106182 1.403779 9.024800 27 C 8.032837 3.778118 9.783943 1.403216 7.807781 28 C 9.876301 4.409611 12.213751 2.425955 9.857733 29 C 9.167408 4.960032 11.019377 2.426837 8.751925 30 C 10.034451 5.219198 12.180152 2.803776 9.737833 31 C 11.263306 6.624126 13.451894 4.232350 10.817637 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663781 3.871284 34 H 2.646806 4.614909 5.108097 6.065298 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634061 5.932966 5.355659 7.593195 38 H 3.677149 5.671173 5.124531 5.635070 3.138957 39 H 4.687799 7.285976 3.372928 7.434840 4.276840 40 H 5.058137 8.515189 2.162733 9.989961 6.336339 41 H 5.779372 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945167 5.175755 8.213051 3.150613 43 H 7.615003 1.080595 9.826187 2.948847 8.471497 44 H 3.136743 8.480611 6.223375 8.508391 1.081491 45 H 8.948841 2.727889 11.342884 2.165832 9.369452 46 H 7.466693 4.044491 8.888289 2.147339 7.141170 47 H 10.706383 5.068263 13.198814 3.408811 10.746608 48 H 9.522052 5.902193 11.179453 3.409985 8.886751 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709003 5.019901 6.821921 6.254565 7.062806 34 H 7.066314 6.557737 8.293668 7.863584 8.651884 35 H 6.254993 4.669777 7.192699 5.859585 7.028238 36 H 7.706560 6.350942 8.763827 7.593398 8.719446 37 H 6.541209 5.516468 7.632888 6.771321 7.738055 38 H 6.935125 5.328747 7.797748 6.404044 7.570788 39 H 8.812852 7.053860 9.703379 8.130883 9.404698 40 H 11.149482 10.261824 12.389680 11.593937 12.599078 41 H 11.223923 9.516641 12.161605 10.598257 11.881840 42 H 9.152590 8.580178 10.278446 9.770460 10.565476 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221550 10.304604 9.045205 10.061225 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382576 3.251913 0.000000 34 H 10.015049 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740643 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319270 4.530194 4.581161 3.546193 40 H 13.957914 4.494147 6.149626 4.650796 6.438286 41 H 13.028268 5.806231 6.602098 6.116078 5.556463 42 H 11.840155 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667253 5.397763 5.926848 44 H 11.044472 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868280 7.052321 6.736064 46 H 4.596569 5.573802 4.582390 6.085422 3.783610 47 H 2.676179 8.956407 7.685794 9.113601 8.221458 48 H 2.676178 8.048918 6.775374 8.409856 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357788 4.701602 43 H 6.815405 5.592371 6.667633 8.347284 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154565 45 H 8.031585 6.781811 7.433653 9.307551 11.178277 46 H 5.501269 4.870159 4.465321 6.052571 9.516695 47 H 9.757912 8.562257 8.810772 10.753826 13.285718 48 H 7.826656 7.162453 6.520243 8.117453 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610399 0.000000 44 H 5.807188 4.167815 9.291427 0.000000 45 H 11.654936 9.149023 2.249731 10.010188 0.000000 46 H 8.508131 8.074572 4.798810 7.531717 4.298448 47 H 13.207335 11.061461 4.700637 11.199032 2.451514 48 H 10.550399 10.211760 6.348173 9.065219 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116355026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003139 -0.000002087 2 9 0.000000284 -0.000002314 -0.000000844 3 9 -0.000000195 0.000001405 -0.000000226 4 8 -0.000000214 0.000001508 0.000000617 5 7 0.000000014 -0.000000993 0.000002860 6 7 0.000000116 -0.000000242 -0.000001366 7 7 -0.000000183 0.000000241 0.000003925 8 7 -0.000000102 -0.000001044 0.000005202 9 7 -0.000000265 0.000002442 -0.000000038 10 6 -0.000000048 0.000000117 0.000000063 11 6 0.000000139 -0.000000409 -0.000001651 12 6 0.000000068 -0.000001235 0.000001305 13 6 -0.000000111 0.000000385 0.000000017 14 6 -0.000000029 0.000001089 -0.000002854 15 6 0.000000143 -0.000001073 -0.000001660 16 6 0.000000215 -0.000000767 -0.000000368 17 6 -0.000000216 0.000001987 0.000000383 18 6 0.000000282 -0.000001177 -0.000001465 19 6 0.000000105 -0.000000495 -0.000000452 20 6 -0.000000254 0.000002365 0.000000235 21 6 0.000000201 -0.000002001 0.000003816 22 6 0.000000409 -0.000002796 -0.000001906 23 6 -0.000000153 0.000001088 -0.000000148 24 6 0.000000097 -0.000000438 -0.000001169 25 6 -0.000000264 0.000000303 0.000005140 26 6 0.000000112 -0.000001360 -0.000001314 27 6 -0.000000139 0.000001195 -0.000000631 28 6 0.000000105 -0.000000644 -0.000000900 29 6 -0.000000307 0.000001973 -0.000000504 30 6 -0.000000101 0.000001049 -0.000000581 31 6 -0.000000157 0.000001836 -0.000000293 32 1 0.000000243 -0.000001347 -0.000002135 33 1 0.000000125 -0.000001516 0.000001435 34 1 0.000000277 -0.000002515 0.000000879 35 1 -0.000000153 0.000002074 -0.000002449 36 1 -0.000000076 0.000001577 -0.000002910 37 1 0.000000072 0.000000722 -0.000004102 38 1 -0.000000246 0.000001515 0.000001800 39 1 -0.000000391 0.000002950 0.000000652 40 1 0.000000194 -0.000001463 -0.000000819 41 1 -0.000000459 0.000003568 0.000000538 42 1 0.000000207 -0.000003043 0.000003464 43 1 0.000000532 -0.000003807 -0.000002022 44 1 -0.000000371 0.000001193 0.000006081 45 1 0.000000382 -0.000002639 -0.000001632 46 1 -0.000000194 0.000001936 -0.000000660 47 1 0.000000227 -0.000001326 -0.000001096 48 1 -0.000000371 0.000003267 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000026 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 4.55D-11 DEPred=-1.34D-12 R=-3.38D+01 Trust test=-3.38D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.15720426D-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= 4.19018969D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 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-0.98138 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00001 -0.00001 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00001 -0.00001 -2.06857 D15 -0.01073 -0.00000 0.00000 -0.00001 -0.00001 -0.01074 D16 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92413 D31 1.24691 -0.00000 0.00000 -0.00001 -0.00001 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00001 -0.00001 -0.82321 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22456 D36 1.17208 -0.00000 0.00000 -0.00001 -0.00001 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00001 -0.00001 -2.94008 D38 -0.89230 -0.00000 0.00000 -0.00001 -0.00001 -0.89231 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05306 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 -0.00000 -0.00000 -2.01286 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 -0.00000 0.00000 -0.00002 -0.00002 1.92779 D64 -1.24511 -0.00000 0.00000 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0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11766 0.00000 0.00000 -0.00003 -0.00003 -3.11768 D90 0.02429 0.00000 0.00000 -0.00003 -0.00003 0.02426 D91 0.02307 -0.00000 0.00000 -0.00003 -0.00003 0.02304 D92 -3.11817 -0.00000 0.00000 -0.00003 -0.00003 -3.11820 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D103 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000036 0.000004 NO Predicted change in Energy=-3.806764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714635 2.562761 2 9 0 -3.569178 -1.142529 1.732016 3 9 0 -7.010371 -1.112148 -1.438058 4 8 0 -0.873535 0.290080 -1.258566 5 7 0 -2.130573 2.040722 0.730566 6 7 0 1.550239 -1.017776 0.229940 7 7 0 -1.823215 2.743075 -0.382368 8 7 0 -3.484611 3.761597 0.750857 9 7 0 8.660771 0.930066 -1.670626 10 6 0 -1.561272 -0.209885 -0.138836 11 6 0 -0.886738 -1.562337 0.256225 12 6 0 -1.438041 0.801603 1.025516 13 6 0 -3.038199 -0.457640 -0.476216 14 6 0 -0.805329 -2.513821 -0.940644 15 6 0 0.478393 -1.383414 0.866271 16 6 0 -3.968976 -0.907380 0.461936 17 6 0 -3.519358 -0.242641 -1.770087 18 6 0 2.652135 -0.968630 1.055298 19 6 0 -5.304180 -1.134746 0.170899 20 6 0 -4.851010 -0.456746 -2.113547 21 6 0 -3.122002 2.659721 1.390073 22 6 0 2.404192 -1.316144 2.361076 23 6 0 -5.722436 -0.899773 -1.130626 24 6 0 3.948821 -0.565554 0.491501 25 6 0 -2.665520 3.762679 -0.326719 26 6 0 5.113886 -0.523048 1.273430 27 6 0 4.033639 -0.211679 -0.863709 28 6 0 6.325804 -0.139676 0.723535 29 6 0 5.240611 0.173323 -1.425496 30 6 0 6.396691 0.211771 -0.633161 31 6 0 7.644530 0.607647 -1.205003 32 1 0 -1.527085 -2.012019 1.021015 33 1 0 -0.380034 1.026593 1.182328 34 1 0 -1.859207 0.401369 1.947546 35 1 0 -0.152169 -2.100674 -1.710647 36 1 0 -1.796851 -2.678071 -1.370177 37 1 0 -0.403972 -3.479834 -0.623423 38 1 0 -1.072149 1.245356 -1.315309 39 1 0 -2.815604 0.095446 -2.522212 40 1 0 -5.989092 -1.482433 0.935002 41 1 0 -5.210893 -0.286353 -3.121933 42 1 0 -3.535413 2.283085 2.315336 43 1 0 3.087303 -1.361128 3.197150 44 1 0 -2.679804 4.528963 -1.089756 45 1 0 5.081111 -0.792621 2.323764 46 1 0 3.135090 -0.242959 -1.469326 47 1 0 7.219527 -0.111025 1.337597 48 1 0 5.294195 0.445039 -2.474417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611083 4.273458 6.297556 0.000000 5 N 5.076008 3.633948 6.201286 2.932838 0.000000 6 N 2.562360 5.336687 8.722108 3.130626 4.811800 7 N 5.930767 4.755725 6.548573 2.772508 1.351440 8 N 7.156574 5.002027 6.401228 4.786118 2.189804 9 N 9.352697 12.862554 15.805361 9.564642 11.110913 10 C 3.861568 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672678 2.969939 6.386117 2.407769 1.449832 13 C 5.017674 2.372193 4.139043 2.420109 2.919233 14 C 3.916145 4.081962 6.380804 2.822691 5.029222 15 C 1.749960 4.146127 7.839968 3.023777 4.306952 16 C 5.229513 1.352123 3.591934 3.738422 3.484709 17 C 6.259422 3.616214 3.612957 2.746966 3.660019 18 C 2.538005 6.260425 9.980052 4.400985 5.660031 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405268 4.111173 2.355563 4.136309 4.661234 21 C 5.959364 3.843696 6.111033 4.205483 1.342028 22 C 1.711998 6.008911 10.154261 5.140551 5.872922 23 C 7.497776 3.590287 1.341042 4.994393 5.001202 24 C 3.979136 7.641472 11.141178 5.200958 6.618826 25 C 7.072900 5.395929 6.623952 4.017274 2.090252 26 C 4.702432 8.717205 12.437717 6.551442 7.703882 27 C 4.977164 8.087465 11.095534 4.948538 6.753705 28 C 6.077530 9.996670 13.545174 7.479565 8.732954 29 C 6.294673 9.450594 12.318245 6.117539 7.903805 30 C 6.767082 10.331831 13.496293 7.297496 8.827176 31 C 8.191656 11.723330 14.757308 8.524151 10.067412 32 H 2.767176 2.330596 6.076449 3.305038 4.107708 33 H 3.271122 3.895881 7.443252 2.596913 2.072905 34 H 3.416376 2.313888 6.347246 3.356052 2.059650 35 H 4.384931 4.944282 6.934437 2.537805 5.198535 36 H 4.784369 3.888783 5.444034 3.110448 5.176051 37 H 3.821355 4.585806 7.064989 3.851772 5.940621 38 H 5.208319 4.606879 6.390256 0.977353 2.436898 39 H 6.469730 4.494320 4.497749 2.325148 3.851485 40 H 6.938212 2.570359 2.609892 5.841444 5.229014 41 H 8.360957 5.195102 2.599133 4.755743 5.453935 42 H 5.866890 3.475087 6.139291 4.881643 2.131621 43 H 2.446120 6.819322 11.113513 6.186125 6.699467 44 H 8.006065 6.396812 7.120201 4.610774 3.131544 45 H 4.433166 8.677564 12.667176 7.033004 7.910405 46 H 4.909701 7.483651 10.182674 4.049398 6.146701 47 H 6.775564 10.845079 14.532601 8.508737 9.613682 48 H 7.118543 9.938503 12.445932 6.288339 8.242895 6 7 8 9 10 6 N 0.000000 7 N 5.089117 0.000000 8 N 6.961571 2.254290 0.000000 9 N 7.613534 10.717303 12.703994 0.000000 10 C 3.235767 2.974541 4.501495 10.398848 0.000000 11 C 2.497217 4.452119 5.944567 10.053843 1.562113 12 C 3.587882 2.428952 3.609079 10.453310 1.547258 13 C 4.676127 3.424845 4.416667 11.841378 1.535096 14 C 3.026073 5.383559 7.029978 10.099519 2.553912 15 C 1.299024 4.887168 6.495373 8.873520 2.558837 16 C 5.525192 4.317750 4.702918 12.939651 2.577686 17 C 5.504702 3.703669 4.731838 12.236857 2.548754 18 C 1.377609 5.989357 7.754185 6.865816 4.444598 19 C 6.855671 5.240297 5.255602 14.236380 3.867901 20 C 6.839786 4.733220 5.278851 13.589984 3.844840 21 C 6.058030 2.198941 1.324467 12.296070 3.606671 22 C 2.315168 6.471067 7.940671 7.774630 4.816459 23 C 7.399788 5.388335 5.502382 14.509189 4.332998 24 C 2.454815 6.710221 8.605081 5.395752 5.557424 25 C 6.398065 1.323694 1.353544 11.752219 4.127460 26 C 3.746092 7.844271 9.621092 4.833157 6.830103 27 C 2.830747 6.577613 8.655509 4.833741 5.641673 28 C 4.880647 8.714343 10.557695 3.511186 7.934392 29 C 4.216400 7.588767 9.682031 3.511445 6.933106 30 C 5.073935 8.604490 10.590415 2.591977 7.984443 31 C 6.468497 9.740379 11.731606 1.163402 9.303326 32 H 3.329301 4.966698 6.102420 10.940439 2.143387 33 H 2.968575 2.734475 4.159906 9.480761 2.160943 34 H 4.072894 3.303540 3.919839 11.137353 2.194398 35 H 2.799417 5.293262 7.178468 9.319598 2.833945 36 H 4.064476 5.510470 6.986890 11.066652 2.768328 37 H 3.257130 6.387249 7.988573 10.134763 3.502390 38 H 3.792951 1.917717 4.052219 9.744506 1.934181 39 H 5.279600 3.545943 4.959961 11.538153 2.710545 40 H 7.586470 6.078232 5.814308 15.074082 4.730549 41 H 7.581750 5.306507 5.862120 14.000323 4.714281 42 H 6.411584 3.228129 2.153178 12.902150 4.016850 43 H 3.359285 7.332846 8.684281 7.746507 5.836388 44 H 7.099378 2.103221 2.150446 11.912100 4.961053 45 H 4.111186 8.215474 9.827845 5.633539 7.108111 46 H 2.449407 5.889199 8.048983 5.652403 4.881303 47 H 5.847216 9.637186 11.398248 3.494347 8.904609 48 H 4.844645 7.766285 9.923175 3.495020 7.271953 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070713 0.000000 15 C 1.505905 2.910735 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815304 4.491012 17 C 3.574664 3.638367 1.397083 3.634857 4.922779 18 C 3.676224 4.456922 5.914942 4.280824 2.221020 19 C 4.438908 4.407589 2.451918 4.834980 5.829539 20 C 4.749064 4.804738 2.442773 4.687728 6.175805 21 C 4.909968 2.534014 3.634280 6.129009 5.439132 22 C 3.914234 4.585993 6.197327 4.757815 2.438784 23 C 5.074083 5.089171 2.798011 5.178724 6.532364 24 C 4.942830 5.583241 7.054542 5.333735 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689089 8.337986 6.625888 4.732209 27 C 5.223852 5.876665 7.086715 5.359233 4.123781 28 C 7.366349 7.826525 9.445901 7.697993 5.979922 29 C 6.586737 7.141890 8.356909 6.633944 5.509478 30 C 7.548960 8.030077 9.459909 7.706651 6.310243 31 C 8.923372 9.354461 10.760421 9.011857 7.720624 32 H 1.094149 2.815034 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149989 2.577775 34 H 2.768104 1.089820 2.828875 4.236818 3.133525 35 H 2.167484 4.190855 3.542958 1.090969 2.748195 36 H 2.172177 4.239837 2.696372 1.092975 3.443047 37 H 2.164171 4.703084 4.011792 1.093114 2.718957 38 H 3.222924 2.410447 2.733061 3.787212 3.751521 39 H 3.766760 3.870750 2.131092 3.653879 4.951692 40 H 5.147925 5.092845 3.427755 5.608316 6.468608 41 H 5.633685 5.711339 3.427793 5.397095 7.034010 42 H 5.103203 2.873568 3.943546 6.408203 5.626157 43 H 4.947982 5.465542 7.199422 5.796777 3.498558 44 H 6.490816 4.462014 5.036972 7.289492 6.982583 45 H 6.362578 6.835667 8.595073 6.947594 4.863984 46 H 4.570929 5.313085 6.256345 4.578561 3.716678 47 H 8.305854 8.711130 10.422619 8.681136 6.876337 48 H 7.049107 7.596031 8.616056 6.950648 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647928 6.826213 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759378 1.391799 8.160930 2.425642 0.000000 21 C 3.781932 4.309084 6.827713 4.543816 4.997718 22 C 6.662664 7.301188 1.373789 8.015533 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925228 7.809785 1.470284 9.276033 9.177971 25 C 4.912273 4.342227 7.250704 5.585241 5.076679 26 C 9.127136 9.158303 2.511243 10.494086 10.524978 27 C 8.141448 7.607249 2.482764 9.440197 8.975474 28 C 10.326679 10.156572 3.780618 11.685550 11.535629 29 C 9.462918 8.776606 3.762793 10.744865 10.134654 30 C 10.483262 9.991352 4.273867 11.805507 11.364384 31 C 11.829942 11.210473 5.702423 13.137661 12.573660 32 H 2.737815 3.858769 4.307634 3.969729 4.826265 33 H 4.140015 4.492556 3.631955 5.471890 5.749149 34 H 2.893266 4.122092 4.798459 4.169408 5.116612 35 H 4.551054 3.846268 4.098304 5.569241 4.994391 36 H 3.348151 3.009696 5.347765 4.130148 3.848996 37 H 4.528220 4.636797 4.296980 5.490211 5.579935 38 H 4.022994 2.899964 4.938806 5.077773 4.220678 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152985 3.867062 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715122 4.803147 7.102612 4.405532 5.371449 43 H 7.581449 8.341009 2.220576 8.923365 9.593656 44 H 5.798581 4.892434 7.953261 6.368218 5.533496 45 H 9.240328 9.540972 2.745890 10.611604 10.883454 46 H 7.391819 6.661241 2.670875 8.643315 8.014894 47 H 11.250937 11.180280 4.655776 12.619526 12.558972 48 H 9.811094 8.868354 4.630101 11.037163 10.191596 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078008 8.854796 0.000000 24 C 7.823450 2.538617 9.812044 0.000000 25 C 2.090996 7.662940 5.632891 7.946860 0.000000 26 C 8.830259 3.025626 11.106181 1.403779 9.024803 27 C 8.032912 3.778118 9.783951 1.403215 7.807855 28 C 9.876332 4.409610 12.213752 2.425955 9.857753 29 C 9.167492 4.960032 11.019386 2.426837 8.752010 30 C 10.034513 5.219198 12.180157 2.803776 9.737890 31 C 11.263377 6.624126 13.451901 4.232351 10.817705 32 H 4.950264 4.211287 4.844338 5.688427 6.038174 33 H 3.198227 3.824889 6.132038 4.663814 3.871283 34 H 2.646806 4.614913 5.108096 6.065327 4.137732 35 H 6.410596 4.871283 5.727692 4.901446 6.527718 36 H 6.153619 5.781510 4.316242 6.398541 6.582298 37 H 7.009706 4.634066 5.932961 5.355641 7.593196 38 H 3.677147 5.671159 5.124534 5.635078 3.138957 39 H 4.687788 7.285970 3.372928 7.434839 4.276835 40 H 5.058135 8.515195 2.162733 9.989969 6.336345 41 H 5.779361 9.439988 2.145523 9.850646 5.539568 42 H 1.081145 6.945174 5.175741 8.213092 3.150613 43 H 7.615001 1.080595 9.826189 2.948846 8.471483 44 H 3.136743 8.480598 6.223380 8.508416 1.081491 45 H 8.948828 2.727887 11.342879 2.165832 9.369424 46 H 7.466788 4.044492 8.888301 2.147339 7.141271 47 H 10.706401 5.068262 13.198812 3.408811 10.746612 48 H 9.522158 5.902193 11.179466 3.409985 8.886867 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141258 8.078491 7.520827 8.394508 33 H 5.709014 5.019969 6.821945 6.254635 7.062856 34 H 7.066328 6.557790 8.293692 7.863640 8.651927 35 H 6.254994 4.669753 7.192696 5.859560 7.028224 36 H 7.706560 6.350922 8.763823 7.593377 8.719433 37 H 6.541207 5.516426 7.632878 6.771277 7.738026 38 H 6.935117 5.328787 7.797750 6.404088 7.570812 39 H 8.812845 7.053870 9.703375 8.130894 9.404702 40 H 11.149487 10.261837 12.389688 11.593951 12.599090 41 H 11.223916 9.516644 12.161600 10.598261 11.881840 42 H 9.152612 8.580251 10.278482 9.770543 10.565541 43 H 2.917210 4.325201 4.254245 5.325423 5.300692 44 H 9.583792 8.221624 10.304620 9.045291 10.061282 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382631 3.251908 0.000000 34 H 10.015095 2.606377 1.778881 0.000000 35 H 8.269172 3.059450 4.266266 4.749376 0.000000 36 H 9.998145 2.496838 4.716692 4.527043 1.776031 37 H 9.045669 2.473872 4.854811 4.877635 1.774132 38 H 8.740672 4.034336 2.600975 3.460924 3.492646 39 H 10.555179 4.319276 4.530193 4.581159 3.546190 40 H 13.957926 4.494148 6.149627 4.650796 6.438272 41 H 13.028268 5.806237 6.602097 6.116075 5.556454 42 H 11.840229 4.914932 3.580349 2.546722 6.846329 43 H 6.635010 5.143132 4.667242 5.397765 5.926853 44 H 11.044541 6.969115 4.766330 5.189954 7.122257 45 H 4.580837 6.844877 5.868264 7.052316 6.736074 46 H 4.596569 5.573800 4.582480 6.085489 3.783572 47 H 2.676179 8.956407 7.685806 9.113616 8.221460 48 H 2.676178 8.048916 6.775461 8.409924 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990173 4.822094 0.000000 39 H 3.171345 4.712111 2.412165 0.000000 40 H 4.931357 6.132851 6.056489 4.951066 0.000000 41 H 4.521576 6.288670 4.768566 2.498569 4.300572 42 H 6.420176 7.187034 4.508451 5.357775 4.701594 43 H 6.815408 5.592378 6.667616 8.347276 9.354837 44 H 7.266332 8.338927 3.662991 4.661164 7.154573 45 H 8.031593 6.781825 7.433628 9.307537 11.178278 46 H 5.501240 4.870100 4.465386 6.052590 9.516711 47 H 9.757912 8.562255 8.810765 10.753818 13.285724 48 H 7.826628 7.162396 6.520306 8.117471 11.943695 41 42 43 44 45 41 H 0.000000 42 H 6.242847 0.000000 43 H 10.485515 7.610405 0.000000 44 H 5.807188 4.167815 9.291409 0.000000 45 H 11.654925 9.149018 2.249728 10.010154 0.000000 46 H 8.508139 8.074662 4.798811 7.531820 4.298448 47 H 13.207328 11.061486 4.700635 11.199031 2.451514 48 H 10.550407 10.211862 6.348173 9.065340 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623007 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3108945121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000438 -0.000003126 -0.000002145 2 9 0.000000325 -0.000002335 -0.000000653 3 9 -0.000000111 0.000001421 -0.000000192 4 8 -0.000000193 0.000001421 0.000000573 5 7 0.000000031 -0.000001009 0.000002959 6 7 0.000000028 -0.000000235 -0.000001355 7 7 -0.000000203 0.000000495 0.000003529 8 7 -0.000000008 -0.000001204 0.000005234 9 7 -0.000000383 0.000002426 0.000000015 10 6 0.000000064 -0.000000011 0.000000117 11 6 0.000000063 -0.000000324 -0.000001681 12 6 0.000000160 -0.000001471 0.000001322 13 6 0.000000032 0.000000477 -0.000000088 14 6 -0.000000015 0.000001079 -0.000002864 15 6 0.000000306 -0.000001072 -0.000001648 16 6 -0.000000051 -0.000000811 -0.000000391 17 6 -0.000000294 0.000001984 0.000000281 18 6 0.000000009 -0.000001206 -0.000001486 19 6 0.000000038 -0.000000467 -0.000000566 20 6 -0.000000380 0.000002307 0.000000339 21 6 -0.000000083 -0.000001774 0.000003998 22 6 0.000000435 -0.000002875 -0.000001765 23 6 -0.000000053 0.000001125 -0.000000155 24 6 0.000000106 -0.000000449 -0.000001154 25 6 -0.000000174 0.000000204 0.000005193 26 6 0.000000403 -0.000001327 -0.000001251 27 6 -0.000000085 0.000001288 -0.000000946 28 6 0.000000103 -0.000000597 -0.000001104 29 6 -0.000000125 0.000001977 -0.000000353 30 6 -0.000000128 0.000001058 -0.000000552 31 6 -0.000000209 0.000001799 -0.000000264 32 1 0.000000257 -0.000001361 -0.000002122 33 1 0.000000129 -0.000001473 0.000001432 34 1 0.000000248 -0.000002508 0.000000910 35 1 -0.000000155 0.000002076 -0.000002443 36 1 -0.000000082 0.000001574 -0.000002912 37 1 0.000000065 0.000000730 -0.000004106 38 1 -0.000000281 0.000001588 0.000001817 39 1 -0.000000356 0.000002939 0.000000646 40 1 0.000000224 -0.000001447 -0.000000819 41 1 -0.000000437 0.000003569 0.000000538 42 1 0.000000251 -0.000003021 0.000003442 43 1 0.000000550 -0.000003813 -0.000002001 44 1 -0.000000380 0.000001170 0.000006087 45 1 0.000000382 -0.000002662 -0.000001579 46 1 -0.000000225 0.000001930 -0.000000631 47 1 0.000000172 -0.000001339 -0.000001090 48 1 -0.000000411 0.000003276 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 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=-3.81D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.40612336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18399 0.81601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.068729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714651 2.562762 2 9 0 -3.569177 -1.142516 1.732023 3 9 0 -7.010375 -1.112143 -1.438045 4 8 0 -0.873534 0.290065 -1.258574 5 7 0 -2.130561 2.040723 0.730552 6 7 0 1.550236 -1.017779 0.229943 7 7 0 -1.823205 2.743067 -0.382388 8 7 0 -3.484592 3.761604 0.750836 9 7 0 8.660758 0.930103 -1.670616 10 6 0 -1.561271 -0.209891 -0.138839 11 6 0 -0.886740 -1.562343 0.256228 12 6 0 -1.438034 0.801603 1.025507 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805333 -2.513832 -0.940637 15 6 0 0.478391 -1.383422 0.866274 16 6 0 -3.968977 -0.907374 0.461942 17 6 0 -3.519360 -0.242651 -1.770086 18 6 0 2.652132 -0.968638 1.055301 19 6 0 -5.304181 -1.134736 0.170909 20 6 0 -4.851013 -0.456753 -2.113543 21 6 0 -3.121985 2.659730 1.390058 22 6 0 2.404191 -1.316159 2.361077 23 6 0 -5.722439 -0.899770 -1.130616 24 6 0 3.948818 -0.565555 0.491504 25 6 0 -2.665505 3.762675 -0.326742 26 6 0 5.113889 -0.523083 1.273425 27 6 0 4.033625 -0.211638 -0.863695 28 6 0 6.325805 -0.139702 0.723531 29 6 0 5.240595 0.173374 -1.425480 30 6 0 6.396682 0.211788 -0.633154 31 6 0 7.644519 0.607675 -1.204995 32 1 0 -1.527089 -2.012020 1.021020 33 1 0 -0.380025 1.026589 1.182315 34 1 0 -1.859199 0.401375 1.947540 35 1 0 -0.152172 -2.100691 -1.710641 36 1 0 -1.796856 -2.678081 -1.370170 37 1 0 -0.403980 -3.479846 -0.623411 38 1 0 -1.072146 1.245342 -1.315322 39 1 0 -2.815605 0.095428 -2.522215 40 1 0 -5.989093 -1.482416 0.935015 41 1 0 -5.210898 -0.286365 -3.121929 42 1 0 -3.535394 2.283102 2.315325 43 1 0 3.087303 -1.361145 3.197151 44 1 0 -2.679789 4.528955 -1.089784 45 1 0 5.081123 -0.792693 2.323749 46 1 0 3.135071 -0.242892 -1.469304 47 1 0 7.219535 -0.111078 1.337586 48 1 0 5.294172 0.445123 -2.474394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611090 4.273458 6.297556 0.000000 5 N 5.076019 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336684 8.722107 3.130624 4.811790 7 N 5.930779 4.755724 6.548572 2.772507 1.351440 8 N 7.156585 5.002027 6.401231 4.786119 2.189804 9 N 9.352698 12.862543 15.805356 9.564631 11.110881 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090257 6.369627 2.392952 3.841115 12 C 3.672688 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916140 4.081966 6.380807 2.822690 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306951 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259424 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260422 9.980051 4.400986 5.660025 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843696 6.111036 4.205484 1.342028 22 C 1.711999 6.008909 10.154261 5.140556 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641467 11.141177 5.200956 6.618812 25 C 7.072912 5.395928 6.623952 4.017274 2.090252 26 C 4.702433 8.717204 12.437719 6.551448 7.703887 27 C 4.977163 8.087452 11.095528 4.948520 6.753662 28 C 6.077530 9.996667 13.545174 7.479567 8.732951 29 C 6.294672 9.450581 12.318238 6.117520 7.903760 30 C 6.767082 10.331822 13.496289 7.297488 8.827150 31 C 8.191656 11.723320 14.757304 8.524142 10.067382 32 H 2.767175 2.330598 6.076447 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596913 2.072905 34 H 3.416385 2.313887 6.347246 3.356052 2.059650 35 H 4.384927 4.944286 6.934443 2.537803 5.198535 36 H 4.784365 3.888789 5.444038 3.110445 5.176051 37 H 3.821347 4.585809 7.064991 3.851771 5.940621 38 H 5.208329 4.606879 6.390255 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325148 3.851487 40 H 6.938211 2.570359 2.609892 5.841444 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453936 42 H 5.866900 3.475089 6.139297 4.881644 2.131621 43 H 2.446120 6.819320 11.113512 6.186131 6.699472 44 H 8.006078 6.396811 7.120200 4.610774 3.131544 45 H 4.433168 8.677569 12.667181 7.033018 7.910431 46 H 4.909700 7.483633 10.182664 4.049366 6.146637 47 H 6.775565 10.845079 14.532604 8.508744 9.613690 48 H 7.118542 9.938485 12.445922 6.288312 8.242832 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961561 2.254290 0.000000 9 N 7.613534 10.717269 12.703951 0.000000 10 C 3.235763 2.974540 4.501495 10.398837 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587872 2.428952 3.609079 10.453286 1.547258 13 C 4.676125 3.424844 4.416669 11.841369 1.535096 14 C 3.026077 5.383558 7.029979 10.099527 2.553912 15 C 1.299024 4.887168 6.495372 8.873519 2.558837 16 C 5.525190 4.317748 4.702918 12.939642 2.577686 17 C 5.504702 3.703669 4.731841 12.236851 2.548754 18 C 1.377609 5.989353 7.754178 6.865816 4.444596 19 C 6.855669 5.240295 5.255604 14.236373 3.867901 20 C 6.839786 4.733220 5.278855 13.589979 3.844840 21 C 6.058019 2.198941 1.324467 12.296031 3.606672 22 C 2.315168 6.471074 7.940675 7.774630 4.816462 23 C 7.399787 5.388333 5.502384 14.509183 4.332998 24 C 2.454815 6.710209 8.605064 5.395752 5.557419 25 C 6.398056 1.323694 1.353544 11.752178 4.127460 26 C 3.746092 7.844280 9.621098 4.833157 6.830106 27 C 2.830747 6.577568 8.655458 4.833741 5.641656 28 C 4.880646 8.714343 10.557690 3.511186 7.934392 29 C 4.216399 7.588718 9.681975 3.511445 6.933089 30 C 5.073935 8.604464 10.590383 2.591977 7.984433 31 C 6.468496 9.740348 11.731567 1.163402 9.303315 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968563 2.734476 4.159905 9.480732 2.160943 34 H 4.072884 3.303540 3.919839 11.137329 2.194398 35 H 2.799421 5.293260 7.178468 9.319605 2.833945 36 H 4.064479 5.510468 6.986892 11.066659 2.768328 37 H 3.257137 6.387248 7.988574 10.134780 3.502390 38 H 3.792947 1.917717 4.052219 9.744488 1.934181 39 H 5.279600 3.545943 4.959965 11.538146 2.710545 40 H 7.586468 6.078230 5.814309 15.074074 4.730549 41 H 7.581751 5.306506 5.862124 14.000319 4.714281 42 H 6.411573 3.228129 2.153178 12.902111 4.016852 43 H 3.359285 7.332854 8.684286 7.746507 5.836391 44 H 7.099370 2.103221 2.150446 11.912057 4.961053 45 H 4.111186 8.215505 9.827876 5.633539 7.108122 46 H 2.449407 5.889129 8.048910 5.652403 4.881276 47 H 5.847215 9.637198 11.398257 3.494347 8.904613 48 H 4.844644 7.766215 9.923097 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910734 3.876305 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815308 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456916 5.914941 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834984 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634283 6.129010 5.439130 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178727 6.532364 24 C 4.942829 5.583229 7.054539 5.333738 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689092 8.337989 6.625885 4.732209 27 C 5.223852 5.876631 7.086703 5.359248 4.123780 28 C 7.366348 7.826521 9.445901 7.697992 5.979922 29 C 6.586737 7.141855 8.356896 6.633958 5.509478 30 C 7.548959 8.030057 9.459902 7.706658 6.310242 31 C 8.923371 9.354438 10.760413 9.011865 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133522 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696374 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092845 3.427755 5.608320 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943549 6.408206 5.626155 43 H 4.947982 5.465546 7.199424 5.796775 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835687 8.595082 6.947583 4.863984 46 H 4.570928 5.313035 6.256325 4.578586 3.716677 47 H 8.305853 8.711135 10.422623 8.681131 6.876337 48 H 7.049106 7.595984 8.616038 6.950669 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007039 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309087 6.827705 4.543818 4.997722 22 C 6.662664 7.301190 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809784 1.470284 9.276030 9.177970 25 C 4.912273 4.342229 7.250699 5.585241 5.076680 26 C 9.127137 9.158307 2.511244 10.494087 10.524981 27 C 8.141437 7.607239 2.482764 9.440188 8.975467 28 C 10.326678 10.156573 3.780618 11.685549 11.535630 29 C 9.462906 8.776596 3.762792 10.744855 10.134646 30 C 10.483255 9.991347 4.273867 11.805501 11.364381 31 C 11.829934 11.210467 5.702423 13.137654 12.573655 32 H 2.737814 3.858767 4.307634 3.969728 4.826263 33 H 4.140015 4.492556 3.631948 5.471890 5.749149 34 H 2.893266 4.122092 4.798451 4.169408 5.116613 35 H 4.551058 3.846271 4.098305 5.569246 4.994394 36 H 3.348156 3.009696 5.347766 4.130153 3.848997 37 H 4.528223 4.636796 4.296983 5.490214 5.579936 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715126 4.803152 7.102602 4.405536 5.371455 43 H 7.581448 8.341011 2.220576 8.923364 9.593657 44 H 5.798580 4.892435 7.953257 6.368217 5.533497 45 H 9.240334 9.540982 2.745890 10.611610 10.883462 46 H 7.391802 6.661225 2.670874 8.643302 8.014881 47 H 11.250939 11.180285 4.655777 12.619527 12.558977 48 H 9.811077 8.868338 4.630101 11.037150 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078012 8.854796 0.000000 24 C 7.823434 2.538618 9.812042 0.000000 25 C 2.090996 7.662946 5.632891 7.946846 0.000000 26 C 8.830263 3.025627 11.106184 1.403779 9.024812 27 C 8.032865 3.778118 9.783944 1.403215 7.807806 28 C 9.876327 4.409610 12.213752 2.425955 9.857752 29 C 9.167441 4.960032 11.019378 2.426836 8.751955 30 C 10.034483 5.219198 12.180153 2.803776 9.737860 31 C 11.263341 6.624126 13.451896 4.232350 10.817668 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198227 3.824894 6.132038 4.663799 3.871283 34 H 2.646806 4.614914 5.108096 6.065315 4.137732 35 H 6.410596 4.871280 5.727697 4.901449 6.527717 36 H 6.153622 5.781508 4.316245 6.398544 6.582297 37 H 7.009708 4.634063 5.932963 5.355649 7.593195 38 H 3.677148 5.671166 5.124533 5.635073 3.138957 39 H 4.687792 7.285973 3.372928 7.434838 4.276837 40 H 5.058137 8.515193 2.162733 9.989965 6.336344 41 H 5.779365 9.439990 2.145523 9.850646 5.539569 42 H 1.081145 6.945175 5.175747 8.213075 3.150613 43 H 7.615004 1.080595 9.826189 2.948846 8.471491 44 H 3.136743 8.480605 6.223379 8.508403 1.081491 45 H 8.948854 2.727888 11.342886 2.165832 9.369457 46 H 7.466721 4.044491 8.888289 2.147339 7.141197 47 H 10.706408 5.068263 13.198815 3.408811 10.746625 48 H 9.522089 5.902193 11.179454 3.409985 8.886789 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141259 8.078491 7.520828 8.394508 33 H 5.709018 5.019927 6.821941 6.254594 7.062832 34 H 7.066329 6.557759 8.293687 7.863607 8.651907 35 H 6.254990 4.669768 7.192694 5.859575 7.028231 36 H 7.706556 6.350935 8.763822 7.593390 8.719438 37 H 6.541201 5.516453 7.632877 6.771304 7.738040 38 H 6.935126 5.328758 7.797753 6.404058 7.570798 39 H 8.812850 7.053860 9.703377 8.130884 9.404697 40 H 11.149487 10.261828 12.389686 11.593941 12.599084 41 H 11.223921 9.516639 12.161603 10.598255 11.881838 42 H 9.152614 8.580207 10.278475 9.770495 10.565511 43 H 2.917211 4.325200 4.254247 5.325424 5.300693 44 H 9.583802 8.221573 10.304620 9.045234 10.061251 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382604 3.251910 0.000000 34 H 10.015073 2.606379 1.778881 0.000000 35 H 8.269179 3.059450 4.266262 4.749375 0.000000 36 H 9.998152 2.496839 4.716691 4.527045 1.776031 37 H 9.045685 2.473871 4.854810 4.877635 1.774132 38 H 8.740655 4.034336 2.600975 3.460924 3.492645 39 H 10.555173 4.319274 4.530193 4.581159 3.546191 40 H 13.957919 4.494147 6.149627 4.650796 6.438277 41 H 13.028265 5.806235 6.602098 6.116076 5.556458 42 H 11.840193 4.914935 3.580348 2.546722 6.846331 43 H 6.635010 5.143131 4.667248 5.397767 5.926850 44 H 11.044503 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868288 7.052333 6.736062 46 H 4.596569 5.573802 4.582419 6.085444 3.783599 47 H 2.676179 8.956406 7.685812 9.113619 8.221454 48 H 2.676178 8.048917 6.775406 8.409882 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171342 4.712109 2.412165 0.000000 40 H 4.931364 6.132854 6.056488 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300572 42 H 6.420181 7.187036 4.508451 5.357780 4.701597 43 H 6.815406 5.592374 6.667624 8.347280 9.354835 44 H 7.266330 8.338927 3.662991 4.661166 7.154571 45 H 8.031583 6.781807 7.433650 9.307548 11.178282 46 H 5.501261 4.870142 4.465336 6.052572 9.516698 47 H 9.757907 8.562247 8.810775 10.753824 13.285724 48 H 7.826646 7.162433 6.520261 8.117454 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485517 7.610406 0.000000 44 H 5.807189 4.167815 9.291417 0.000000 45 H 11.654933 9.149041 2.249730 10.010190 0.000000 46 H 8.508129 8.074601 4.798810 7.531743 4.298448 47 H 13.207333 11.061490 4.700637 11.199046 2.451514 48 H 10.550396 10.211798 6.348172 9.065257 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3112717416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3486 3311. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1627 719. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000465 -0.000003136 -0.000002131 2 9 0.000000308 -0.000002323 -0.000000746 3 9 -0.000000172 0.000001411 -0.000000214 4 8 -0.000000200 0.000001474 0.000000593 5 7 -0.000000040 -0.000000984 0.000003003 6 7 0.000000059 -0.000000234 -0.000001380 7 7 -0.000000156 0.000000333 0.000003735 8 7 -0.000000052 -0.000001147 0.000005286 9 7 -0.000000245 0.000002450 -0.000000046 10 6 -0.000000026 0.000000028 0.000000113 11 6 0.000000082 -0.000000346 -0.000001679 12 6 0.000000116 -0.000001372 0.000001319 13 6 -0.000000060 0.000000427 -0.000000036 14 6 -0.000000022 0.000001090 -0.000002856 15 6 0.000000191 -0.000001086 -0.000001638 16 6 0.000000106 -0.000000775 -0.000000435 17 6 -0.000000214 0.000001983 0.000000388 18 6 0.000000186 -0.000001204 -0.000001450 19 6 0.000000079 -0.000000485 -0.000000496 20 6 -0.000000311 0.000002344 0.000000266 21 6 0.000000097 -0.000001921 0.000003851 22 6 0.000000405 -0.000002826 -0.000001831 23 6 -0.000000111 0.000001098 -0.000000124 24 6 0.000000098 -0.000000442 -0.000001174 25 6 -0.000000255 0.000000306 0.000005115 26 6 0.000000277 -0.000001332 -0.000001279 27 6 -0.000000076 0.000001249 -0.000000821 28 6 0.000000129 -0.000000560 -0.000001157 29 6 -0.000000077 0.000001964 -0.000000351 30 6 0.000000010 0.000001092 -0.000000625 31 6 -0.000000525 0.000001718 -0.000000124 32 1 0.000000259 -0.000001354 -0.000002136 33 1 0.000000123 -0.000001491 0.000001433 34 1 0.000000276 -0.000002500 0.000000878 35 1 -0.000000156 0.000002070 -0.000002445 36 1 -0.000000074 0.000001574 -0.000002910 37 1 0.000000070 0.000000724 -0.000004107 38 1 -0.000000254 0.000001550 0.000001800 39 1 -0.000000385 0.000002944 0.000000643 40 1 0.000000208 -0.000001457 -0.000000823 41 1 -0.000000454 0.000003572 0.000000528 42 1 0.000000247 -0.000003017 0.000003417 43 1 0.000000538 -0.000003810 -0.000002006 44 1 -0.000000375 0.000001193 0.000006074 45 1 0.000000379 -0.000002625 -0.000001584 46 1 -0.000000218 0.000001907 -0.000000650 47 1 0.000000162 -0.000001317 -0.000001081 48 1 -0.000000409 0.000003238 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000035 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.82D-11 DEPred=-1.07D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.11629757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39501 0.60499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.441547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714668 2.562754 2 9 0 -3.569175 -1.142512 1.732024 3 9 0 -7.010380 -1.112130 -1.438035 4 8 0 -0.873536 0.290061 -1.258580 5 7 0 -2.130554 2.040721 0.730551 6 7 0 1.550235 -1.017783 0.229939 7 7 0 -1.823203 2.743063 -0.382391 8 7 0 -3.484579 3.761605 0.750844 9 7 0 8.660755 0.930119 -1.670606 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256222 12 6 0 -1.438027 0.801598 1.025503 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805336 -2.513835 -0.940645 15 6 0 0.478389 -1.383431 0.866268 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519363 -0.242651 -1.770085 18 6 0 2.652131 -0.968644 1.055298 19 6 0 -5.304183 -1.134728 0.170914 20 6 0 -4.851018 -0.456749 -2.113539 21 6 0 -3.121972 2.659731 1.390064 22 6 0 2.404189 -1.316173 2.361072 23 6 0 -5.722443 -0.899762 -1.130610 24 6 0 3.948815 -0.565556 0.491504 25 6 0 -2.665499 3.762674 -0.326740 26 6 0 5.113881 -0.523060 1.273432 27 6 0 4.033629 -0.211658 -0.863699 28 6 0 6.325797 -0.139675 0.723540 29 6 0 5.240599 0.173358 -1.425482 30 6 0 6.396680 0.211796 -0.633149 31 6 0 7.644517 0.607687 -1.204987 32 1 0 -1.527091 -2.012025 1.021013 33 1 0 -0.380018 1.026583 1.182307 34 1 0 -1.859189 0.401371 1.947537 35 1 0 -0.152174 -2.100694 -1.710649 36 1 0 -1.796859 -2.678081 -1.370179 37 1 0 -0.403985 -3.479850 -0.623421 38 1 0 -1.072148 1.245337 -1.315328 39 1 0 -2.815609 0.095425 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210904 -0.286361 -3.121925 42 1 0 -3.535375 2.283104 2.315334 43 1 0 3.087301 -1.361164 3.197146 44 1 0 -2.679787 4.528953 -1.089782 45 1 0 5.081111 -0.792652 2.323761 46 1 0 3.135079 -0.242930 -1.469315 47 1 0 7.219522 -0.111031 1.337602 48 1 0 5.294180 0.445092 -2.474399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076022 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811783 7 N 5.930785 4.755719 6.548566 2.772507 1.351440 8 N 7.156587 5.002023 6.401231 4.786121 2.189804 9 N 9.352697 12.862538 15.805359 9.564630 11.110866 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386118 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260418 9.980051 4.400988 5.660018 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843693 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140559 5.872923 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641462 11.141178 5.200956 6.618803 25 C 7.072917 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717195 12.437716 6.551444 7.703865 27 C 4.977164 8.087453 11.095533 4.948527 6.753665 28 C 6.077530 9.996659 13.545173 7.479563 8.732929 29 C 6.294673 9.450580 12.318244 6.117525 7.903759 30 C 6.767082 10.331817 13.496292 7.297488 8.827137 31 C 8.191656 11.723315 14.757307 8.524141 10.067368 32 H 2.767174 2.330600 6.076446 3.305038 4.107711 33 H 3.271141 3.895881 7.443252 2.596912 2.072905 34 H 3.416384 2.313887 6.347248 3.356052 2.059650 35 H 4.384925 4.944290 6.934449 2.537802 5.198535 36 H 4.784364 3.888797 5.444043 3.110442 5.176052 37 H 3.821344 4.585815 7.064995 3.851770 5.940621 38 H 5.208334 4.606878 6.390252 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325147 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866897 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186135 6.699472 44 H 8.006084 6.396805 7.120193 4.610775 3.131544 45 H 4.433168 8.677557 12.667175 7.033011 7.910400 46 H 4.909701 7.483638 10.182673 4.049380 6.146654 47 H 6.775565 10.845068 14.532600 8.508737 9.613660 48 H 7.118542 9.938488 12.445931 6.288320 8.242840 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717259 12.703932 0.000000 10 C 3.235761 2.974539 4.501497 10.398833 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587865 2.428953 3.609079 10.453273 1.547258 13 C 4.676124 3.424841 4.416671 11.841368 1.535096 14 C 3.026079 5.383557 7.029981 10.099532 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317743 4.702917 12.939639 2.577686 17 C 5.504702 3.703666 4.731845 12.236853 2.548754 18 C 1.377609 5.989351 7.754170 6.865816 4.444595 19 C 6.855669 5.240289 5.255602 14.236372 3.867901 20 C 6.839787 4.733216 5.278859 13.589982 3.844840 21 C 6.058012 2.198941 1.324467 12.296012 3.606674 22 C 2.315168 6.471077 7.940671 7.774630 4.816461 23 C 7.399788 5.388328 5.502385 14.509185 4.332998 24 C 2.454815 6.710205 8.605053 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752165 4.127460 26 C 3.746092 7.844262 9.621070 4.833156 6.830098 27 C 2.830747 6.577577 8.655462 4.833741 5.641659 28 C 4.880646 8.714325 10.557661 3.511186 7.934385 29 C 4.216400 7.588723 9.681975 3.511444 6.933091 30 C 5.073935 8.604456 10.590367 2.591977 7.984430 31 C 6.468496 9.740339 11.731549 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480717 2.160943 34 H 4.072875 3.303541 3.919839 11.137314 2.194399 35 H 2.799423 5.293259 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986895 11.066665 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502389 38 H 3.792948 1.917717 4.052221 9.744485 1.934181 39 H 5.279601 3.545942 4.959972 11.538150 2.710545 40 H 7.586468 6.078224 5.814306 15.074072 4.730549 41 H 7.581752 5.306503 5.862130 14.000324 4.714281 42 H 6.411564 3.228129 2.153178 12.902088 4.016855 43 H 3.359286 7.332859 8.684283 7.746507 5.836391 44 H 7.099368 2.103221 2.150446 11.912046 4.961052 45 H 4.111187 8.215478 9.827836 5.633539 7.108111 46 H 2.449407 5.889152 8.048930 5.652403 4.881285 47 H 5.847215 9.637173 11.398218 3.494347 8.904604 48 H 4.844644 7.766229 9.923108 3.495020 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798010 5.178731 6.532364 24 C 4.942830 5.583219 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689073 8.337983 6.625893 4.732209 27 C 5.223853 5.876631 7.086707 5.359247 4.123780 28 C 7.366349 7.826502 9.445896 7.698001 5.979922 29 C 6.586737 7.141852 8.356900 6.633959 5.509478 30 C 7.548960 8.030045 9.459901 7.706663 6.310242 31 C 8.923371 9.354426 10.760412 9.011870 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092844 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465544 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036969 7.289491 6.982585 45 H 6.362579 6.835661 8.595074 6.947595 4.863984 46 H 4.570928 5.313046 6.256334 4.578578 3.716677 47 H 8.305854 8.711111 10.422615 8.681142 6.876337 48 H 7.049107 7.595987 8.616044 6.950666 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827696 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809785 1.470284 9.276029 9.177971 25 C 4.912269 4.342229 7.250695 5.585235 5.076679 26 C 9.127131 9.158304 2.511244 10.494081 10.524979 27 C 8.141440 7.607245 2.482764 9.440191 8.975473 28 C 10.326672 10.156571 3.780619 11.685545 11.535629 29 C 9.462908 8.776602 3.762793 10.744859 10.134653 30 C 10.483253 9.991349 4.273867 11.805500 11.364383 31 C 11.829932 11.210469 5.702423 13.137653 12.573658 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893266 4.122094 4.798441 4.169409 5.116614 35 H 4.551063 3.846274 4.098307 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528227 4.636796 4.296987 5.490219 5.579937 38 H 4.022992 2.899961 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102590 4.405542 5.371464 43 H 7.581445 8.341011 2.220576 8.923360 9.593657 44 H 5.798575 4.892433 7.953256 6.368210 5.533493 45 H 9.240324 9.540976 2.745891 10.611601 10.883457 46 H 7.391810 6.661236 2.670875 8.643309 8.014892 47 H 11.250930 11.180281 4.655777 12.619520 12.558973 48 H 9.811082 8.868347 4.630101 11.037156 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823421 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632887 7.946839 0.000000 26 C 8.830234 3.025627 11.106180 1.403779 9.024790 27 C 8.032866 3.778118 9.783949 1.403216 7.807814 28 C 9.876298 4.409610 12.213749 2.425955 9.857729 29 C 9.167439 4.960032 11.019383 2.426837 8.751960 30 C 10.034466 5.219198 12.180154 2.803776 9.737849 31 C 11.263323 6.624126 13.451897 4.232350 10.817656 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824893 6.132038 4.663787 3.871284 34 H 2.646806 4.614907 5.108098 6.065303 4.137732 35 H 6.410598 4.871281 5.727703 4.901453 6.527717 36 H 6.153625 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634064 5.932966 5.355655 7.593195 38 H 3.677150 5.671170 5.124530 5.635073 3.138958 39 H 4.687799 7.285974 3.372928 7.434840 4.276840 40 H 5.058136 8.515190 2.162733 9.989963 6.336337 41 H 5.779372 9.439990 2.145523 9.850649 5.539569 42 H 1.081145 6.945165 5.175754 8.213058 3.150613 43 H 7.614999 1.080595 9.826187 2.948847 8.471493 44 H 3.136743 8.480608 6.223373 8.508399 1.081491 45 H 8.948815 2.727888 11.342879 2.165832 9.369424 46 H 7.466737 4.044492 8.888298 2.147339 7.141221 47 H 10.706370 5.068262 13.198810 3.408811 10.746593 48 H 9.522096 5.902193 11.179462 3.409985 8.886804 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708995 5.019926 6.821918 6.254589 7.062817 34 H 7.066308 6.557756 8.293666 7.863602 8.651893 35 H 6.254998 4.669767 7.192703 5.859576 7.028236 36 H 7.706564 6.350934 8.763830 7.593391 8.719443 37 H 6.541216 5.516451 7.632892 6.771304 7.738048 38 H 6.935118 5.328767 7.797745 6.404064 7.570797 39 H 8.812848 7.053867 9.703377 8.130891 9.404701 40 H 11.149481 10.261831 12.389680 11.593944 12.599082 41 H 11.223920 9.516646 12.161603 10.598263 11.881842 42 H 9.152582 8.580205 10.278442 9.770489 10.565490 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583782 8.221585 10.304599 9.045242 10.061242 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382589 3.251913 0.000000 34 H 10.015059 2.606381 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527047 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740653 4.034336 2.600976 3.460924 3.492643 39 H 10.555176 4.319271 4.530194 4.581161 3.546192 40 H 13.957918 4.494148 6.149626 4.650796 6.438284 41 H 13.028270 5.806232 6.602098 6.116078 5.556461 42 H 11.840171 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667249 5.397761 5.926850 44 H 11.044493 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844878 5.868258 7.052305 6.736074 46 H 4.596569 5.573801 4.582430 6.085451 3.783591 47 H 2.676179 8.956408 7.685784 9.113593 8.221464 48 H 2.676178 8.048917 6.775407 8.409882 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412164 0.000000 40 H 4.931372 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300572 42 H 6.420187 7.187039 4.508454 5.357788 4.701601 43 H 6.815406 5.592374 6.667629 8.347282 9.354830 44 H 7.266328 8.338926 3.662992 4.661167 7.154563 45 H 8.031594 6.781828 7.433637 9.307543 11.178272 46 H 5.501255 4.870130 4.465356 6.052585 9.516705 47 H 9.757917 8.562266 8.810763 10.753821 13.285716 48 H 7.826644 7.162428 6.520273 8.117465 11.943687 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807186 4.167815 9.291423 0.000000 45 H 11.654930 9.148998 2.249729 10.010159 0.000000 46 H 8.508140 8.074613 4.798811 7.531771 4.298448 47 H 13.207331 11.061449 4.700636 11.199016 2.451514 48 H 10.550408 10.211801 6.348173 9.065276 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114465648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3043 1662. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003152 -0.000002064 2 9 0.000000331 -0.000002327 -0.000000743 3 9 -0.000000128 0.000001422 -0.000000204 4 8 -0.000000197 0.000001495 0.000000604 5 7 0.000000047 -0.000001093 0.000002892 6 7 0.000000068 -0.000000236 -0.000001383 7 7 -0.000000188 0.000000405 0.000003753 8 7 -0.000000093 -0.000001091 0.000005263 9 7 -0.000000269 0.000002437 -0.000000034 10 6 0.000000014 0.000000132 0.000000075 11 6 0.000000142 -0.000000432 -0.000001667 12 6 0.000000119 -0.000001370 0.000001325 13 6 -0.000000030 0.000000405 0.000000077 14 6 -0.000000019 0.000001100 -0.000002858 15 6 0.000000189 -0.000001026 -0.000001688 16 6 0.000000084 -0.000000779 -0.000000446 17 6 -0.000000310 0.000001991 0.000000267 18 6 0.000000207 -0.000001207 -0.000001464 19 6 0.000000072 -0.000000483 -0.000000503 20 6 -0.000000266 0.000002347 0.000000286 21 6 0.000000039 -0.000001797 0.000003844 22 6 0.000000399 -0.000002801 -0.000001855 23 6 -0.000000173 0.000001079 -0.000000141 24 6 0.000000091 -0.000000442 -0.000001174 25 6 -0.000000204 0.000000182 0.000005157 26 6 0.000000224 -0.000001353 -0.000001254 27 6 -0.000000144 0.000001216 -0.000000723 28 6 0.000000133 -0.000000613 -0.000001001 29 6 -0.000000218 0.000001990 -0.000000465 30 6 -0.000000108 0.000001049 -0.000000556 31 6 -0.000000209 0.000001823 -0.000000275 32 1 0.000000225 -0.000001347 -0.000002129 33 1 0.000000127 -0.000001500 0.000001432 34 1 0.000000267 -0.000002505 0.000000872 35 1 -0.000000159 0.000002069 -0.000002439 36 1 -0.000000083 0.000001575 -0.000002912 37 1 0.000000069 0.000000720 -0.000004099 38 1 -0.000000253 0.000001535 0.000001820 39 1 -0.000000374 0.000002944 0.000000660 40 1 0.000000209 -0.000001455 -0.000000821 41 1 -0.000000450 0.000003566 0.000000540 42 1 0.000000232 -0.000003057 0.000003455 43 1 0.000000540 -0.000003812 -0.000002029 44 1 -0.000000377 0.000001187 0.000006085 45 1 0.000000358 -0.000002655 -0.000001626 46 1 -0.000000215 0.000001933 -0.000000645 47 1 0.000000199 -0.000001338 -0.000001096 48 1 -0.000000391 0.000003268 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 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= 3.68D-11 DEPred=-7.44D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.41983893D-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: 0.76579 0.23421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 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1.98166 0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07769 0.00000 -0.00000 -0.00000 -0.00000 2.07769 A47 2.20557 -0.00000 0.00000 -0.00000 0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 -0.00000 0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 -0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 -0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 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1.01962 D60 -3.11780 -0.00000 -0.00000 -0.00000 -0.00000 -3.11780 D61 1.06214 -0.00000 -0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 D64 -1.24512 0.00000 -0.00000 -0.00000 -0.00000 -1.24512 D65 -2.17215 0.00000 -0.00000 -0.00000 -0.00000 -2.17215 D66 0.93811 -0.00000 -0.00000 -0.00000 -0.00000 0.93811 D67 -0.10992 0.00000 -0.00000 -0.00000 -0.00000 -0.10992 D68 3.00035 -0.00000 -0.00000 -0.00000 -0.00000 3.00034 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 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-3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 0.00000 0.00000 -0.00000 0.00000 0.00239 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.900167D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714659 2.562757 2 9 0 -3.569176 -1.142515 1.732023 3 9 0 -7.010378 -1.112136 -1.438040 4 8 0 -0.873535 0.290064 -1.258576 5 7 0 -2.130558 2.040722 0.730553 6 7 0 1.550235 -1.017781 0.229941 7 7 0 -1.823204 2.743066 -0.382388 8 7 0 -3.484587 3.761604 0.750842 9 7 0 8.660758 0.930108 -1.670611 10 6 0 -1.561271 -0.209893 -0.138841 11 6 0 -0.886741 -1.562346 0.256224 12 6 0 -1.438031 0.801600 1.025505 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805335 -2.513833 -0.940642 15 6 0 0.478390 -1.383426 0.866270 16 6 0 -3.968976 -0.907372 0.461943 17 6 0 -3.519361 -0.242650 -1.770086 18 6 0 2.652132 -0.968641 1.055299 19 6 0 -5.304182 -1.134732 0.170911 20 6 0 -4.851016 -0.456749 -2.113541 21 6 0 -3.121979 2.659729 1.390063 22 6 0 2.404190 -1.316166 2.361074 23 6 0 -5.722441 -0.899766 -1.130613 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665503 3.762675 -0.326738 26 6 0 5.113884 -0.523065 1.273429 27 6 0 4.033629 -0.211654 -0.863699 28 6 0 6.325800 -0.139683 0.723537 29 6 0 5.240599 0.173359 -1.425483 30 6 0 6.396681 0.211791 -0.633152 31 6 0 7.644519 0.607680 -1.204991 32 1 0 -1.527090 -2.012023 1.021016 33 1 0 -0.380022 1.026586 1.182312 34 1 0 -1.859194 0.401372 1.947539 35 1 0 -0.152172 -2.100691 -1.710646 36 1 0 -1.796858 -2.678080 -1.370176 37 1 0 -0.403983 -3.479847 -0.623418 38 1 0 -1.072147 1.245341 -1.315323 39 1 0 -2.815608 0.095429 -2.522215 40 1 0 -5.989093 -1.482411 0.935018 41 1 0 -5.210901 -0.286361 -3.121927 42 1 0 -3.535386 2.283101 2.315331 43 1 0 3.087302 -1.361155 3.197148 44 1 0 -2.679788 4.528955 -1.089780 45 1 0 5.081114 -0.792661 2.323758 46 1 0 3.135078 -0.242922 -1.469313 47 1 0 7.219526 -0.111044 1.337596 48 1 0 5.294179 0.445096 -2.474400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076020 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811787 7 N 5.930782 4.755721 6.548568 2.772507 1.351440 8 N 7.156586 5.002025 6.401230 4.786120 2.189804 9 N 9.352697 12.862541 15.805358 9.564631 11.110875 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672689 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081968 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660022 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843694 6.111037 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140557 5.872924 23 C 7.497775 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641464 11.141177 5.200956 6.618808 25 C 7.072914 5.395925 6.623949 4.017274 2.090252 26 C 4.702433 8.717199 12.437717 6.551444 7.703873 27 C 4.977163 8.087454 11.095531 4.948526 6.753668 28 C 6.077530 9.996662 13.545173 7.479564 8.732938 29 C 6.294673 9.450582 12.318242 6.117525 7.903764 30 C 6.767082 10.331820 13.496291 7.297488 8.827145 31 C 8.191656 11.723318 14.757306 8.524142 10.067376 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416384 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944288 6.934446 2.537803 5.198535 36 H 4.784365 3.888793 5.444041 3.110444 5.176051 37 H 3.821346 4.585812 7.064993 3.851771 5.940621 38 H 5.208331 4.606878 6.390253 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866898 3.475088 6.139300 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186133 6.699472 44 H 8.006080 6.396808 7.120196 4.610774 3.131544 45 H 4.433167 8.677561 12.667177 7.033012 7.910410 46 H 4.909701 7.483638 10.182670 4.049378 6.146654 47 H 6.775565 10.845072 14.532601 8.508739 9.613671 48 H 7.118542 9.938488 12.445928 6.288319 8.242843 6 7 8 9 10 6 N 0.000000 7 N 5.089107 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717266 12.703944 0.000000 10 C 3.235762 2.974540 4.501496 10.398836 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587869 2.428952 3.609079 10.453281 1.547258 13 C 4.676125 3.424843 4.416669 11.841369 1.535096 14 C 3.026078 5.383558 7.029980 10.099529 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702917 12.939641 2.577686 17 C 5.504702 3.703667 4.731843 12.236852 2.548755 18 C 1.377609 5.989352 7.754174 6.865815 4.444595 19 C 6.855669 5.240292 5.255602 14.236373 3.867901 20 C 6.839786 4.733218 5.278856 13.589981 3.844841 21 C 6.058016 2.198941 1.324467 12.296024 3.606673 22 C 2.315168 6.471075 7.940673 7.774630 4.816461 23 C 7.399787 5.388331 5.502384 14.509184 4.332998 24 C 2.454815 6.710207 8.605059 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752174 4.127460 26 C 3.746092 7.844268 9.621081 4.833156 6.830101 27 C 2.830747 6.577577 8.655466 4.833741 5.641659 28 C 4.880646 8.714332 10.557674 3.511186 7.934388 29 C 4.216400 7.588725 9.681981 3.511445 6.933091 30 C 5.073935 8.604461 10.590376 2.591977 7.984432 31 C 6.468496 9.740345 11.731560 1.163402 9.303314 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968559 2.734477 4.159905 9.480726 2.160943 34 H 4.072880 3.303541 3.919839 11.137323 2.194398 35 H 2.799422 5.293260 7.178469 9.319607 2.833946 36 H 4.064480 5.510466 6.986893 11.066661 2.768327 37 H 3.257140 6.387248 7.988575 10.134783 3.502390 38 H 3.792947 1.917717 4.052220 9.744487 1.934181 39 H 5.279601 3.545943 4.959968 11.538149 2.710545 40 H 7.586468 6.078227 5.814307 15.074073 4.730549 41 H 7.581752 5.306505 5.862126 14.000322 4.714281 42 H 6.411569 3.228129 2.153178 12.902102 4.016853 43 H 3.359286 7.332856 8.684284 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912055 4.961052 45 H 4.111187 8.215486 9.827849 5.633539 7.108114 46 H 2.449407 5.889150 8.048930 5.652403 4.881284 47 H 5.847215 9.637181 11.398233 3.494347 8.904607 48 H 4.844644 7.766230 9.923111 3.495020 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583224 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689080 8.337985 6.625890 4.732209 27 C 5.223852 5.876635 7.086706 5.359246 4.123780 28 C 7.366349 7.826510 9.445898 7.697997 5.979922 29 C 6.586737 7.141857 8.356899 6.633957 5.509478 30 C 7.548960 8.030052 9.459902 7.706660 6.310242 31 C 8.923371 9.354433 10.760413 9.011867 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626153 43 H 4.947982 5.465545 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362579 6.835670 8.595076 6.947591 4.863984 46 H 4.570928 5.313046 6.256332 4.578579 3.716677 47 H 8.305854 8.711120 10.422618 8.681138 6.876337 48 H 7.049106 7.595991 8.616043 6.950665 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827701 4.543818 4.997724 22 C 6.662662 7.301191 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276030 9.177971 25 C 4.912270 4.342229 7.250697 5.585238 5.076679 26 C 9.127133 9.158305 2.511244 10.494083 10.524980 27 C 8.141440 7.607243 2.482764 9.440191 8.975471 28 C 10.326674 10.156572 3.780619 11.685546 11.535629 29 C 9.462908 8.776600 3.762793 10.744858 10.134651 30 C 10.483254 9.991348 4.273867 11.805501 11.364382 31 C 11.829933 11.210469 5.702423 13.137654 12.573657 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631944 5.471890 5.749149 34 H 2.893266 4.122093 4.798447 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848998 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102596 4.405538 5.371459 43 H 7.581447 8.341011 2.220576 8.923362 9.593657 44 H 5.798578 4.892434 7.953257 6.368213 5.533494 45 H 9.240328 9.540977 2.745890 10.611604 10.883458 46 H 7.391808 6.661233 2.670874 8.643307 8.014889 47 H 11.250933 11.180282 4.655777 12.619523 12.558974 48 H 9.811082 8.868345 4.630101 11.037154 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823428 2.538618 9.812043 0.000000 25 C 2.090996 7.662946 5.632889 7.946843 0.000000 26 C 8.830246 3.025627 11.106181 1.403779 9.024797 27 C 8.032871 3.778118 9.783947 1.403216 7.807815 28 C 9.876310 4.409610 12.213750 2.425955 9.857738 29 C 9.167445 4.960032 11.019382 2.426837 8.751963 30 C 10.034476 5.219198 12.180154 2.803776 9.737856 31 C 11.263334 6.624126 13.451897 4.232350 10.817664 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663793 3.871284 34 H 2.646806 4.614911 5.108097 6.065309 4.137732 35 H 6.410597 4.871281 5.727700 4.901451 6.527717 36 H 6.153623 5.781509 4.316248 6.398546 6.582296 37 H 7.009708 4.634063 5.932964 5.355652 7.593195 38 H 3.677149 5.671167 5.124532 5.635073 3.138957 39 H 4.687795 7.285973 3.372928 7.434839 4.276838 40 H 5.058136 8.515191 2.162733 9.989964 6.336340 41 H 5.779368 9.439990 2.145523 9.850648 5.539569 42 H 1.081145 6.945170 5.175750 8.213067 3.150613 43 H 7.615002 1.080595 9.826188 2.948846 8.471492 44 H 3.136743 8.480606 6.223376 8.508401 1.081491 45 H 8.948829 2.727888 11.342881 2.165832 9.369434 46 H 7.466738 4.044492 8.888295 2.147339 7.141219 47 H 10.706385 5.068262 13.198812 3.408811 10.746604 48 H 9.522100 5.902193 11.179460 3.409985 8.886805 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.709004 5.019931 6.821928 6.254595 7.062825 34 H 7.066317 6.557760 8.293676 7.863608 8.651901 35 H 6.254995 4.669766 7.192699 5.859574 7.028233 36 H 7.706562 6.350932 8.763827 7.593389 8.719440 37 H 6.541211 5.516449 7.632886 6.771302 7.738044 38 H 6.935120 5.328766 7.797747 6.404064 7.570798 39 H 8.812848 7.053865 9.703376 8.130889 9.404699 40 H 11.149483 10.261830 12.389683 11.593944 12.599083 41 H 11.223920 9.516643 12.161602 10.598260 11.881840 42 H 9.152595 8.580211 10.278457 9.770497 10.565502 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583789 8.221585 10.304607 9.045244 10.061248 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382598 3.251911 0.000000 34 H 10.015067 2.606380 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998154 2.496839 4.716690 4.527046 1.776031 37 H 9.045688 2.473871 4.854809 4.877635 1.774132 38 H 8.740655 4.034336 2.600975 3.460924 3.492644 39 H 10.555175 4.319272 4.530193 4.581160 3.546192 40 H 13.957919 4.494147 6.149626 4.650796 6.438281 41 H 13.028268 5.806233 6.602098 6.116077 5.556460 42 H 11.840184 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667249 5.397764 5.926850 44 H 11.044500 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844877 5.868268 7.052315 6.736070 46 H 4.596569 5.573801 4.582432 6.085453 3.783591 47 H 2.676179 8.956407 7.685795 9.113603 8.221460 48 H 2.676178 8.048917 6.775413 8.409887 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357784 4.701598 43 H 6.815406 5.592374 6.667626 8.347281 9.354833 44 H 7.266329 8.338927 3.662991 4.661166 7.154567 45 H 8.031591 6.781821 7.433639 9.307544 11.178276 46 H 5.501255 4.870131 4.465353 6.052581 9.516703 47 H 9.757913 8.562260 8.810766 10.753822 13.285719 48 H 7.826643 7.162427 6.520272 8.117462 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807187 4.167815 9.291420 0.000000 45 H 11.654930 9.149014 2.249729 10.010167 0.000000 46 H 8.508136 8.074615 4.798811 7.531767 4.298448 47 H 13.207331 11.061466 4.700636 11.199026 2.451514 48 H 10.550404 10.211806 6.348173 9.065276 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113457965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2247 2056. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000003139 -0.000002104 2 9 0.000000329 -0.000002332 -0.000000694 3 9 -0.000000090 0.000001427 -0.000000193 4 8 -0.000000202 0.000001445 0.000000574 5 7 0.000000135 -0.000001061 0.000002837 6 7 0.000000047 -0.000000222 -0.000001396 7 7 -0.000000257 0.000000498 0.000003661 8 7 -0.000000045 -0.000001078 0.000005223 9 7 -0.000000316 0.000002435 -0.000000011 10 6 0.000000074 0.000000078 0.000000109 11 6 0.000000112 -0.000000386 -0.000001689 12 6 0.000000130 -0.000001425 0.000001340 13 6 0.000000042 0.000000443 0.000000024 14 6 -0.000000011 0.000001099 -0.000002851 15 6 0.000000235 -0.000001065 -0.000001661 16 6 -0.000000028 -0.000000815 -0.000000378 17 6 -0.000000345 0.000001993 0.000000202 18 6 0.000000120 -0.000001221 -0.000001434 19 6 0.000000041 -0.000000469 -0.000000568 20 6 -0.000000330 0.000002323 0.000000330 21 6 -0.000000078 -0.000001778 0.000003951 22 6 0.000000395 -0.000002835 -0.000001816 23 6 -0.000000117 0.000001102 -0.000000137 24 6 0.000000087 -0.000000445 -0.000001166 25 6 -0.000000148 0.000000107 0.000005172 26 6 0.000000336 -0.000001333 -0.000001245 27 6 -0.000000113 0.000001247 -0.000000842 28 6 0.000000124 -0.000000586 -0.000001087 29 6 -0.000000138 0.000001977 -0.000000412 30 6 -0.000000114 0.000001049 -0.000000534 31 6 -0.000000240 0.000001804 -0.000000263 32 1 0.000000231 -0.000001353 -0.000002123 33 1 0.000000125 -0.000001489 0.000001431 34 1 0.000000252 -0.000002513 0.000000905 35 1 -0.000000155 0.000002074 -0.000002445 36 1 -0.000000094 0.000001575 -0.000002914 37 1 0.000000067 0.000000726 -0.000004101 38 1 -0.000000273 0.000001566 0.000001817 39 1 -0.000000355 0.000002944 0.000000650 40 1 0.000000226 -0.000001448 -0.000000819 41 1 -0.000000434 0.000003567 0.000000545 42 1 0.000000230 -0.000003059 0.000003490 43 1 0.000000538 -0.000003810 -0.000002022 44 1 -0.000000383 0.000001179 0.000006092 45 1 0.000000361 -0.000002646 -0.000001598 46 1 -0.000000224 0.000001920 -0.000000644 47 1 0.000000172 -0.000001328 -0.000001091 48 1 -0.000000404 0.000003261 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.24309497D-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= 4.19018973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07769 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 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0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-2.578268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714674 2.562749 2 9 0 -3.569174 -1.142515 1.732023 3 9 0 -7.010382 -1.112123 -1.438034 4 8 0 -0.873536 0.290063 -1.258580 5 7 0 -2.130552 2.040718 0.730556 6 7 0 1.550234 -1.017785 0.229935 7 7 0 -1.823204 2.743063 -0.382385 8 7 0 -3.484577 3.761604 0.750857 9 7 0 8.660757 0.930117 -1.670603 10 6 0 -1.561270 -0.209895 -0.138845 11 6 0 -0.886742 -1.562350 0.256217 12 6 0 -1.438026 0.801595 1.025504 13 6 0 -3.038200 -0.457641 -0.476215 14 6 0 -0.805337 -2.513834 -0.940653 15 6 0 0.478389 -1.383434 0.866263 16 6 0 -3.968977 -0.907370 0.461944 17 6 0 -3.519364 -0.242647 -1.770085 18 6 0 2.652130 -0.968646 1.055295 19 6 0 -5.304183 -1.134726 0.170914 20 6 0 -4.851020 -0.456742 -2.113538 21 6 0 -3.121968 2.659728 1.390073 22 6 0 2.404188 -1.316177 2.361068 23 6 0 -5.722444 -0.899757 -1.130609 24 6 0 3.948815 -0.565556 0.491503 25 6 0 -2.665500 3.762674 -0.326729 26 6 0 5.113874 -0.523029 1.273439 27 6 0 4.033636 -0.211689 -0.863709 28 6 0 6.325790 -0.139644 0.723549 29 6 0 5.240607 0.173327 -1.425490 30 6 0 6.396681 0.211795 -0.633148 31 6 0 7.644518 0.607686 -1.204985 32 1 0 -1.527091 -2.012029 1.021006 33 1 0 -0.380016 1.026579 1.182307 34 1 0 -1.859187 0.401366 1.947538 35 1 0 -0.152174 -2.100690 -1.710655 36 1 0 -1.796860 -2.678077 -1.370188 37 1 0 -0.403987 -3.479849 -0.623432 38 1 0 -1.072149 1.245340 -1.315326 39 1 0 -2.815611 0.095431 -2.522216 40 1 0 -5.989094 -1.482403 0.935023 41 1 0 -5.210907 -0.286352 -3.121923 42 1 0 -3.535369 2.283100 2.315344 43 1 0 3.087300 -1.361172 3.197142 44 1 0 -2.679788 4.528955 -1.089770 45 1 0 5.081096 -0.792594 2.323775 46 1 0 3.135092 -0.242984 -1.469331 47 1 0 7.219509 -0.110975 1.337617 48 1 0 5.294194 0.445036 -2.474413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611094 4.273459 6.297556 0.000000 5 N 5.076020 3.633943 6.201284 2.932839 0.000000 6 N 2.562360 5.336681 8.722109 3.130625 4.811783 7 N 5.930784 4.755717 6.548562 2.772507 1.351440 8 N 7.156584 5.002022 6.401231 4.786122 2.189804 9 N 9.352697 12.862538 15.805362 9.564632 11.110867 10 C 3.861574 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672689 2.969937 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139042 2.420108 2.919233 14 C 3.916139 4.081973 6.380812 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023782 4.306949 16 C 5.229511 1.352123 3.591933 3.738422 3.484706 17 C 6.259423 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980051 4.400987 5.660016 19 C 6.536681 2.333962 2.345280 4.868687 4.524221 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959372 3.843693 6.111040 4.205487 1.342029 22 C 1.711998 6.008903 10.154258 5.140559 5.872920 23 C 7.497773 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641461 11.141178 5.200956 6.618801 25 C 7.072916 5.395921 6.623945 4.017275 2.090252 26 C 4.702432 8.717189 12.437713 6.551437 7.703845 27 C 4.977164 8.087458 11.095539 4.948537 6.753684 28 C 6.077530 9.996654 13.545171 7.479558 8.732912 29 C 6.294673 9.450586 12.318250 6.117535 7.903776 30 C 6.767082 10.331817 13.496294 7.297489 8.827137 31 C 8.191656 11.723315 14.757309 8.524143 10.067368 32 H 2.767174 2.330601 6.076445 3.305038 4.107711 33 H 3.271140 3.895881 7.443251 2.596912 2.072905 34 H 3.416382 2.313886 6.347248 3.356052 2.059650 35 H 4.384926 4.944292 6.934451 2.537802 5.198535 36 H 4.784364 3.888799 5.444045 3.110441 5.176051 37 H 3.821345 4.585816 7.064996 3.851770 5.940621 38 H 5.208334 4.606877 6.390251 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851490 40 H 6.938206 2.570359 2.609891 5.841443 5.229009 41 H 8.360956 5.195102 2.599133 4.755742 5.453938 42 H 5.866893 3.475089 6.139307 4.881647 2.131622 43 H 2.446120 6.819314 11.113509 6.186135 6.699469 44 H 8.006083 6.396803 7.120189 4.610775 3.131544 45 H 4.433167 8.677546 12.667169 7.032999 7.910365 46 H 4.909702 7.483649 10.182683 4.049402 6.146691 47 H 6.775564 10.845059 14.532596 8.508728 9.613634 48 H 7.118543 9.938497 12.445940 6.288336 8.242869 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613534 10.717263 12.703933 0.000000 10 C 3.235760 2.974539 4.501497 10.398835 0.000000 11 C 2.497218 4.452118 5.944569 10.053844 1.562113 12 C 3.587864 2.428953 3.609079 10.453274 1.547258 13 C 4.676124 3.424840 4.416671 11.841370 1.535096 14 C 3.026080 5.383556 7.029982 10.099533 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525189 4.317741 4.702917 12.939641 2.577687 17 C 5.504703 3.703665 4.731847 12.236856 2.548755 18 C 1.377609 5.989351 7.754167 6.865816 4.444594 19 C 6.855669 5.240287 5.255601 14.236374 3.867901 20 C 6.839787 4.733214 5.278860 13.589985 3.844841 21 C 6.058011 2.198941 1.324467 12.296012 3.606675 22 C 2.315168 6.471075 7.940667 7.774630 4.816460 23 C 7.399788 5.388325 5.502385 14.509187 4.332998 24 C 2.454815 6.710204 8.605050 5.395752 5.557416 25 C 6.398052 1.323694 1.353544 11.752169 4.127460 26 C 3.746093 7.844244 9.621046 4.833156 6.830091 27 C 2.830748 6.577599 8.655484 4.833741 5.641667 28 C 4.880647 8.714310 10.557641 3.511186 7.934379 29 C 4.216400 7.588744 9.681996 3.511444 6.933098 30 C 5.073936 8.604458 10.590366 2.591976 7.984431 31 C 6.468497 9.740342 11.731550 1.163402 9.303313 32 H 3.329301 4.966698 6.102423 10.940441 2.143387 33 H 2.968552 2.734478 4.159905 9.480716 2.160943 34 H 4.072874 3.303541 3.919839 11.137314 2.194399 35 H 2.799424 5.293259 7.178471 9.319612 2.833946 36 H 4.064481 5.510464 6.986895 11.066666 2.768327 37 H 3.257143 6.387247 7.988576 10.134790 3.502389 38 H 3.792948 1.917716 4.052222 9.744488 1.934181 39 H 5.279602 3.545942 4.959974 11.538153 2.710545 40 H 7.586468 6.078221 5.814304 15.074073 4.730549 41 H 7.581753 5.306501 5.862131 14.000328 4.714281 42 H 6.411562 3.228129 2.153178 12.902087 4.016856 43 H 3.359286 7.332858 8.684279 7.746507 5.836390 44 H 7.099369 2.103221 2.150446 11.912052 4.961052 45 H 4.111187 8.215445 9.827794 5.633539 7.108099 46 H 2.449407 5.889196 8.048973 5.652403 4.881302 47 H 5.847216 9.637147 11.398184 3.494347 8.904595 48 H 4.844644 7.766264 9.923145 3.495020 7.271946 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438911 4.407589 2.451918 4.834991 5.829538 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585990 6.197327 4.757815 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532364 24 C 4.942830 5.583217 7.054538 5.333743 3.585139 25 C 5.644438 3.478967 4.239376 6.575078 6.147332 26 C 6.174328 6.689057 8.337978 6.625901 4.732210 27 C 5.223853 5.876645 7.086714 5.359240 4.123781 28 C 7.366350 7.826490 9.445891 7.698007 5.979923 29 C 6.586738 7.141864 8.356907 6.633953 5.509479 30 C 7.548961 8.030045 9.459902 7.706664 6.310243 31 C 8.923372 9.354426 10.760413 9.011871 7.720624 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787209 3.751526 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468606 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943557 6.408210 5.626150 43 H 4.947982 5.465542 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036968 7.289490 6.982585 45 H 6.362580 6.835634 8.595063 6.947608 4.863985 46 H 4.570929 5.313074 6.256348 4.578563 3.716678 47 H 8.305855 8.711091 10.422608 8.681152 6.876338 48 H 7.049107 7.596008 8.616055 6.950656 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309095 6.827692 4.543819 4.997729 22 C 6.662660 7.301190 1.373789 8.015528 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809786 1.470284 9.276029 9.177972 25 C 4.912267 4.342229 7.250694 5.585233 5.076677 26 C 9.127126 9.158300 2.511244 10.494077 10.524976 27 C 8.141446 7.607253 2.482764 9.440197 8.975480 28 C 10.326668 10.156568 3.780619 11.685541 11.535627 29 C 9.462914 8.776609 3.762793 10.744864 10.134660 30 C 10.483254 9.991351 4.273867 11.805501 11.364386 31 C 11.829933 11.210472 5.702423 13.137655 12.573661 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631937 5.471890 5.749149 34 H 2.893266 4.122094 4.798438 4.169409 5.116615 35 H 4.551064 3.846274 4.098308 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130163 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022991 2.899961 4.938808 5.077769 4.220674 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803164 7.102585 4.405543 5.371467 43 H 7.581444 8.341011 2.220576 8.923359 9.593656 44 H 5.798573 4.892432 7.953255 6.368206 5.533491 45 H 9.240315 9.540967 2.745891 10.611593 10.883450 46 H 7.391821 6.661249 2.670875 8.643320 8.014903 47 H 11.250923 11.180275 4.655777 12.619514 12.558968 48 H 9.811092 8.868359 4.630102 11.037165 10.191604 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823417 2.538618 9.812043 0.000000 25 C 2.090996 7.662945 5.632885 7.946838 0.000000 26 C 8.830212 3.025627 11.106177 1.403779 9.024768 27 C 8.032885 3.778119 9.783955 1.403216 7.807837 28 C 9.876278 4.409610 12.213747 2.425955 9.857710 29 C 9.167456 4.960032 11.019390 2.426837 8.751983 30 C 10.034464 5.219198 12.180156 2.803776 9.737851 31 C 11.263322 6.624126 13.451899 4.232350 10.817659 32 H 4.950268 4.211287 4.844335 5.688428 6.038175 33 H 3.198225 3.824889 6.132038 4.663784 3.871284 34 H 2.646806 4.614903 5.108098 6.065300 4.137732 35 H 6.410599 4.871282 5.727705 4.901454 6.527717 36 H 6.153626 5.781510 4.316252 6.398549 6.582295 37 H 7.009710 4.634066 5.932967 5.355658 7.593195 38 H 3.677150 5.671170 5.124529 5.635073 3.138958 39 H 4.687801 7.285974 3.372928 7.434841 4.276841 40 H 5.058135 8.515188 2.162733 9.989963 6.336334 41 H 5.779374 9.439990 2.145523 9.850650 5.539568 42 H 1.081145 6.945159 5.175757 8.213054 3.150613 43 H 7.614995 1.080595 9.826186 2.948847 8.471492 44 H 3.136743 8.480606 6.223370 8.508399 1.081491 45 H 8.948776 2.727887 11.342872 2.165832 9.369385 46 H 7.466775 4.044493 8.888308 2.147339 7.141267 47 H 10.706339 5.068262 13.198805 3.408811 10.746562 48 H 9.522127 5.902194 11.179472 3.409985 8.886843 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810526 6.141259 8.078493 7.520829 8.394509 33 H 5.708977 5.019942 6.821904 6.254602 7.062816 34 H 7.066293 6.557767 8.293654 7.863612 8.651892 35 H 6.255006 4.669760 7.192710 5.859570 7.028237 36 H 7.706572 6.350928 8.763836 7.593386 8.719444 37 H 6.541230 5.516439 7.632904 6.771295 7.738050 38 H 6.935107 5.328783 7.797736 6.404079 7.570799 39 H 8.812844 7.053875 9.703374 8.130899 9.404703 40 H 11.149477 10.261836 12.389677 11.593949 12.599083 41 H 11.223917 9.516653 12.161601 10.598270 11.881845 42 H 9.152559 8.580221 10.278422 9.770504 10.565487 43 H 2.917210 4.325202 4.254246 5.325424 5.300693 44 H 9.583761 8.221610 10.304581 9.045267 10.061246 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382588 3.251913 0.000000 34 H 10.015058 2.606381 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740656 4.034336 2.600976 3.460925 3.492643 39 H 10.555179 4.319270 4.530194 4.581162 3.546192 40 H 13.957919 4.494148 6.149626 4.650796 6.438286 41 H 13.028273 5.806231 6.602098 6.116078 5.556462 42 H 11.840169 4.914938 3.580345 2.546721 6.846334 43 H 6.635010 5.143130 4.667247 5.397758 5.926851 44 H 11.044498 6.969114 4.766332 5.189953 7.122256 45 H 4.580836 6.844879 5.868227 7.052278 6.736087 46 H 4.596569 5.573800 4.582462 6.085475 3.783573 47 H 2.676179 8.956409 7.685761 9.113573 8.221475 48 H 2.676178 8.048917 6.775430 8.409900 6.060279 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412164 0.000000 40 H 4.931375 6.132862 6.056484 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300572 42 H 6.420189 7.187040 4.508454 5.357792 4.701602 43 H 6.815406 5.592375 6.667630 8.347282 9.354829 44 H 7.266327 8.338926 3.662992 4.661168 7.154559 45 H 8.031606 6.781851 7.433617 9.307535 11.178264 46 H 5.501242 4.870104 4.465389 6.052599 9.516714 47 H 9.757927 8.562284 8.810748 10.753816 13.285710 48 H 7.826634 7.162410 6.520298 8.117478 11.943696 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485517 7.610390 0.000000 44 H 5.807184 4.167815 9.291422 0.000000 45 H 11.654923 9.148959 2.249728 10.010120 0.000000 46 H 8.508151 8.074647 4.798812 7.531819 4.298448 47 H 13.207327 11.061417 4.700635 11.198984 2.451513 48 H 10.550419 10.211828 6.348173 9.065320 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114223146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3331 3000. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2329 1778. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000402 -0.000003131 -0.000002112 2 9 0.000000280 -0.000002312 -0.000000853 3 9 -0.000000263 0.000001395 -0.000000239 4 8 -0.000000207 0.000001511 0.000000633 5 7 -0.000000178 -0.000001033 0.000003126 6 7 0.000000161 -0.000000234 -0.000001343 7 7 -0.000000106 0.000000166 0.000003860 8 7 -0.000000111 -0.000001218 0.000005300 9 7 -0.000000226 0.000002458 -0.000000058 10 6 -0.000000119 0.000000087 0.000000078 11 6 0.000000121 -0.000000414 -0.000001648 12 6 0.000000094 -0.000001258 0.000001272 13 6 -0.000000191 0.000000374 -0.000000017 14 6 -0.000000037 0.000001080 -0.000002863 15 6 0.000000094 -0.000001081 -0.000001621 16 6 0.000000300 -0.000000722 -0.000000478 17 6 -0.000000141 0.000001971 0.000000513 18 6 0.000000312 -0.000001145 -0.000001508 19 6 0.000000143 -0.000000502 -0.000000376 20 6 -0.000000222 0.000002380 0.000000202 21 6 0.000000306 -0.000001927 0.000003697 22 6 0.000000437 -0.000002807 -0.000001911 23 6 -0.000000166 0.000001086 -0.000000153 24 6 0.000000121 -0.000000434 -0.000001176 25 6 -0.000000324 0.000000477 0.000005122 26 6 0.000000075 -0.000001371 -0.000001310 27 6 -0.000000144 0.000001189 -0.000000600 28 6 0.000000096 -0.000000656 -0.000000891 29 6 -0.000000304 0.000001983 -0.000000483 30 6 -0.000000065 0.000001077 -0.000000648 31 6 -0.000000256 0.000001795 -0.000000242 32 1 0.000000266 -0.000001338 -0.000002146 33 1 0.000000129 -0.000001497 0.000001445 34 1 0.000000290 -0.000002490 0.000000835 35 1 -0.000000156 0.000002068 -0.000002445 36 1 -0.000000053 0.000001580 -0.000002901 37 1 0.000000071 0.000000717 -0.000004103 38 1 -0.000000236 0.000001519 0.000001789 39 1 -0.000000402 0.000002939 0.000000662 40 1 0.000000179 -0.000001466 -0.000000812 41 1 -0.000000476 0.000003565 0.000000516 42 1 0.000000260 -0.000003007 0.000003366 43 1 0.000000553 -0.000003811 -0.000002023 44 1 -0.000000367 0.000001202 0.000006058 45 1 0.000000376 -0.000002654 -0.000001649 46 1 -0.000000179 0.000001950 -0.000000652 47 1 0.000000243 -0.000001338 -0.000001083 48 1 -0.000000379 0.000003276 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000043 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= -5.82D-11 DEPred=-2.58D-12 R= 2.26D+01 Trust test= 2.26D+01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.84455368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18042 0.81958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.105450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562752 2 9 0 -3.569174 -1.142508 1.732026 3 9 0 -7.010383 -1.112124 -1.438028 4 8 0 -0.873536 0.290055 -1.258584 5 7 0 -2.130548 2.040720 0.730547 6 7 0 1.550233 -1.017785 0.229939 7 7 0 -1.823199 2.743060 -0.382397 8 7 0 -3.484569 3.761608 0.750841 9 7 0 8.660750 0.930135 -1.670600 10 6 0 -1.561270 -0.209898 -0.138845 11 6 0 -0.886743 -1.562352 0.256221 12 6 0 -1.438023 0.801597 1.025499 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805339 -2.513840 -0.940646 15 6 0 0.478388 -1.383436 0.866267 16 6 0 -3.968977 -0.907367 0.461947 17 6 0 -3.519364 -0.242653 -1.770085 18 6 0 2.652129 -0.968649 1.055298 19 6 0 -5.304184 -1.134723 0.170919 20 6 0 -4.851021 -0.456749 -2.113536 21 6 0 -3.121962 2.659734 1.390062 22 6 0 2.404189 -1.316182 2.361071 23 6 0 -5.722445 -0.899758 -1.130605 24 6 0 3.948814 -0.565556 0.491505 25 6 0 -2.665492 3.762672 -0.326745 26 6 0 5.113879 -0.523060 1.273433 27 6 0 4.033627 -0.211655 -0.863698 28 6 0 6.325794 -0.139671 0.723543 29 6 0 5.240596 0.173365 -1.425479 30 6 0 6.396676 0.211804 -0.633145 31 6 0 7.644512 0.607700 -1.204982 32 1 0 -1.527093 -2.012028 1.021012 33 1 0 -0.380013 1.026580 1.182301 34 1 0 -1.859185 0.401371 1.947534 35 1 0 -0.152175 -2.100700 -1.710649 36 1 0 -1.796862 -2.678084 -1.370180 37 1 0 -0.403990 -3.479855 -0.623421 38 1 0 -1.072147 1.245332 -1.315332 39 1 0 -2.815611 0.095420 -2.522217 40 1 0 -5.989094 -1.482396 0.935029 41 1 0 -5.210908 -0.286362 -3.121922 42 1 0 -3.535364 2.283110 2.315334 43 1 0 3.087301 -1.361176 3.197144 44 1 0 -2.679780 4.528950 -1.089789 45 1 0 5.081109 -0.792655 2.323761 46 1 0 3.135077 -0.242927 -1.469313 47 1 0 7.219518 -0.111027 1.337604 48 1 0 5.294176 0.445102 -2.474396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611097 4.273459 6.297556 0.000000 5 N 5.076026 3.633943 6.201285 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130623 4.811778 7 N 5.930790 4.755718 6.548564 2.772506 1.351440 8 N 7.156591 5.002023 6.401232 4.786121 2.189804 9 N 9.352697 12.862533 15.805358 9.564626 11.110852 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672695 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139042 2.420108 2.919233 14 C 3.916136 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591933 3.738422 3.484707 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980051 4.400988 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843694 6.111041 4.205487 1.342028 22 C 1.711999 6.008903 10.154258 5.140562 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641459 11.141177 5.200955 6.618795 25 C 7.072922 5.395922 6.623947 4.017275 2.090252 26 C 4.702433 8.717192 12.437716 6.551443 7.703857 27 C 4.977164 8.087450 11.095533 4.948524 6.753655 28 C 6.077530 9.996655 13.545172 7.479561 8.732919 29 C 6.294673 9.450577 12.318244 6.117522 7.903747 30 C 6.767082 10.331813 13.496291 7.297485 8.827126 31 C 8.191656 11.723310 14.757306 8.524137 10.067354 32 H 2.767173 2.330601 6.076445 3.305038 4.107711 33 H 3.271147 3.895881 7.443252 2.596912 2.072905 34 H 3.416387 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944292 6.934452 2.537802 5.198534 36 H 4.784362 3.888800 5.444046 3.110440 5.176051 37 H 3.821340 4.585817 7.064996 3.851770 5.940621 38 H 5.208339 4.606877 6.390251 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609891 5.841443 5.229010 41 H 8.360957 5.195103 2.599133 4.755742 5.453938 42 H 5.866900 3.475090 6.139308 4.881647 2.131622 43 H 2.446120 6.819314 11.113509 6.186138 6.699473 44 H 8.006089 6.396804 7.120191 4.610774 3.131544 45 H 4.433168 8.677553 12.667174 7.033011 7.910394 46 H 4.909701 7.483635 10.182674 4.049377 6.146644 47 H 6.775565 10.845063 14.532599 8.508736 9.613650 48 H 7.118542 9.938484 12.445931 6.288316 8.242826 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613534 10.717245 12.703913 0.000000 10 C 3.235759 2.974539 4.501497 10.398829 0.000000 11 C 2.497218 4.452118 5.944569 10.053843 1.562113 12 C 3.587860 2.428953 3.609079 10.453262 1.547258 13 C 4.676123 3.424840 4.416672 11.841365 1.535096 14 C 3.026081 5.383556 7.029982 10.099537 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525188 4.317742 4.702918 12.939636 2.577687 17 C 5.504702 3.703665 4.731848 12.236851 2.548755 18 C 1.377609 5.989349 7.754166 6.865816 4.444593 19 C 6.855668 5.240288 5.255603 14.236369 3.867901 20 C 6.839787 4.733215 5.278861 13.589981 3.844841 21 C 6.058006 2.198941 1.324467 12.295994 3.606675 22 C 2.315168 6.471079 7.940671 7.774630 4.816462 23 C 7.399787 5.388326 5.502387 14.509183 4.332998 24 C 2.454815 6.710199 8.605044 5.395752 5.557414 25 C 6.398048 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844257 9.621060 4.833156 6.830096 27 C 2.830747 6.577567 8.655450 4.833741 5.641655 28 C 4.880647 8.714317 10.557649 3.511186 7.934382 29 C 4.216400 7.588711 9.681960 3.511444 6.933086 30 C 5.073935 8.604445 10.590351 2.591976 7.984427 31 C 6.468496 9.740326 11.731532 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968547 2.734478 4.159905 9.480704 2.160943 34 H 4.072870 3.303541 3.919839 11.137303 2.194399 35 H 2.799425 5.293258 7.178471 9.319615 2.833946 36 H 4.064483 5.510463 6.986896 11.066668 2.768327 37 H 3.257146 6.387246 7.988576 10.134797 3.502389 38 H 3.792946 1.917716 4.052221 9.744478 1.934181 39 H 5.279601 3.545942 4.959974 11.538149 2.710545 40 H 7.586467 6.078222 5.814306 15.074069 4.730549 41 H 7.581753 5.306502 5.862132 14.000325 4.714281 42 H 6.411558 3.228129 2.153178 12.902070 4.016856 43 H 3.359286 7.332862 8.684284 7.746507 5.836392 44 H 7.099364 2.103221 2.150446 11.912029 4.961052 45 H 4.111187 8.215475 9.827829 5.633539 7.108110 46 H 2.449407 5.889143 8.048919 5.652403 4.881281 47 H 5.847215 9.637165 11.398205 3.494347 8.904601 48 H 4.844644 7.766215 9.923091 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583213 7.054536 5.333745 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689067 8.337982 6.625896 4.732210 27 C 5.223852 5.876623 7.086705 5.359250 4.123780 28 C 7.366349 7.826494 9.445894 7.698004 5.979922 29 C 6.586737 7.141843 8.356897 6.633963 5.509478 30 C 7.548960 8.030036 9.459898 7.706667 6.310242 31 C 8.923371 9.354416 10.760409 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133516 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468606 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036969 7.289490 6.982585 45 H 6.362579 6.835657 8.595072 6.947597 4.863985 46 H 4.570928 5.313037 6.256332 4.578582 3.716677 47 H 8.305854 8.711103 10.422613 8.681145 6.876337 48 H 7.049106 7.595977 8.616041 6.950670 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827690 4.543820 4.997730 22 C 6.662660 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809785 1.470284 9.276027 9.177971 25 C 4.912268 4.342230 7.250692 5.585234 5.076679 26 C 9.127129 9.158304 2.511244 10.494080 10.524979 27 C 8.141438 7.607245 2.482764 9.440190 8.975473 28 C 10.326669 10.156571 3.780619 11.685542 11.535629 29 C 9.462906 8.776601 3.762793 10.744857 10.134653 30 C 10.483250 9.991348 4.273867 11.805498 11.364383 31 C 11.829928 11.210468 5.702423 13.137651 12.573658 32 H 2.737814 3.858763 4.307634 3.969728 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893266 4.122094 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098308 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296990 5.490221 5.579937 38 H 4.022991 2.899961 4.938808 5.077769 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803164 7.102584 4.405544 5.371468 43 H 7.581444 8.341012 2.220576 8.923359 9.593657 44 H 5.798574 4.892433 7.953254 6.368208 5.533492 45 H 9.240322 9.540976 2.745891 10.611599 10.883457 46 H 7.391808 6.661235 2.670874 8.643308 8.014892 47 H 11.250927 11.180280 4.655777 12.619518 12.558973 48 H 9.811080 8.868346 4.630101 11.037154 10.191593 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823412 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632886 7.946832 0.000000 26 C 8.830224 3.025627 11.106179 1.403779 9.024782 27 C 8.032855 3.778119 9.783949 1.403216 7.807803 28 C 9.876285 4.409610 12.213748 2.425955 9.857718 29 C 9.167425 4.960032 11.019383 2.426837 8.751946 30 C 10.034451 5.219198 12.180153 2.803776 9.737836 31 C 11.263306 6.624126 13.451896 4.232350 10.817641 32 H 4.950269 4.211287 4.844334 5.688428 6.038175 33 H 3.198225 3.824893 6.132038 4.663779 3.871284 34 H 2.646806 4.614906 5.108097 6.065296 4.137732 35 H 6.410599 4.871280 5.727706 4.901455 6.527717 36 H 6.153627 5.781508 4.316253 6.398549 6.582295 37 H 7.009710 4.634063 5.932967 5.355660 7.593195 38 H 3.677150 5.671173 5.124530 5.635071 3.138958 39 H 4.687801 7.285975 3.372928 7.434841 4.276841 40 H 5.058136 8.515188 2.162733 9.989961 6.336336 41 H 5.779375 9.439991 2.145523 9.850649 5.539569 42 H 1.081145 6.945162 5.175758 8.213048 3.150613 43 H 7.614999 1.080595 9.826186 2.948847 8.471496 44 H 3.136743 8.480610 6.223371 8.508392 1.081491 45 H 8.948807 2.727888 11.342878 2.165832 9.369419 46 H 7.466727 4.044492 8.888298 2.147339 7.141211 47 H 10.706357 5.068262 13.198809 3.408811 10.746583 48 H 9.522080 5.902193 11.179462 3.409985 8.886788 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708988 5.019915 6.821909 6.254577 7.062806 34 H 7.066301 6.557748 8.293658 7.863593 8.651884 35 H 6.255000 4.669770 7.192705 5.859579 7.028239 36 H 7.706567 6.350936 8.763832 7.593394 8.719446 37 H 6.541221 5.516457 7.632898 6.771312 7.738055 38 H 6.935116 5.328762 7.797741 6.404058 7.570791 39 H 8.812849 7.053867 9.703377 8.130890 9.404700 40 H 11.149479 10.261829 12.389678 11.593942 12.599080 41 H 11.223921 9.516647 12.161603 10.598263 11.881843 42 H 9.152571 8.580193 10.278429 9.770474 10.565475 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583775 8.221574 10.304589 9.045228 10.061229 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382576 3.251913 0.000000 34 H 10.015048 2.606382 1.778881 0.000000 35 H 8.269188 3.059450 4.266257 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319269 4.530194 4.581161 3.546192 40 H 13.957915 4.494147 6.149626 4.650796 6.438287 41 H 13.028270 5.806230 6.602098 6.116078 5.556464 42 H 11.840154 4.914939 3.580345 2.546722 6.846335 43 H 6.635010 5.143130 4.667251 5.397761 5.926849 44 H 11.044478 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844878 5.868253 7.052299 6.736075 46 H 4.596569 5.573801 4.582419 6.085443 3.783595 47 H 2.676179 8.956408 7.685775 9.113584 8.221467 48 H 2.676178 8.048917 6.775395 8.409872 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822092 0.000000 39 H 3.171335 4.712106 2.412164 0.000000 40 H 4.931376 6.132862 6.056484 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300572 42 H 6.420191 7.187040 4.508454 5.357792 4.701603 43 H 6.815405 5.592373 6.667633 8.347283 9.354828 44 H 7.266327 8.338926 3.662991 4.661168 7.154561 45 H 8.031596 6.781831 7.433636 9.307544 11.178270 46 H 5.501258 4.870136 4.465351 6.052584 9.516704 47 H 9.757920 8.562272 8.810760 10.753821 13.285713 48 H 7.826647 7.162436 6.520266 8.117464 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807186 4.167815 9.291426 0.000000 45 H 11.654930 9.148989 2.249729 10.010155 0.000000 46 H 8.508141 8.074602 4.798811 7.531760 4.298448 47 H 13.207332 11.061435 4.700636 11.199006 2.451514 48 H 10.550408 10.211785 6.348173 9.065260 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115995234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000447 -0.000003148 -0.000002082 2 9 0.000000307 -0.000002322 -0.000000786 3 9 -0.000000193 0.000001408 -0.000000223 4 8 -0.000000212 0.000001502 0.000000631 5 7 -0.000000057 -0.000001008 0.000002975 6 7 0.000000092 -0.000000233 -0.000001358 7 7 -0.000000168 0.000000314 0.000003806 8 7 -0.000000111 -0.000001139 0.000005319 9 7 -0.000000282 0.000002435 -0.000000029 10 6 -0.000000054 0.000000098 0.000000060 11 6 0.000000123 -0.000000407 -0.000001664 12 6 0.000000112 -0.000001333 0.000001299 13 6 -0.000000092 0.000000394 0.000000036 14 6 -0.000000028 0.000001100 -0.000002854 15 6 0.000000171 -0.000001056 -0.000001673 16 6 0.000000183 -0.000000750 -0.000000473 17 6 -0.000000222 0.000001981 0.000000392 18 6 0.000000240 -0.000001186 -0.000001498 19 6 0.000000097 -0.000000493 -0.000000454 20 6 -0.000000252 0.000002363 0.000000246 21 6 0.000000141 -0.000001899 0.000003807 22 6 0.000000410 -0.000002802 -0.000001871 23 6 -0.000000158 0.000001083 -0.000000133 24 6 0.000000100 -0.000000437 -0.000001176 25 6 -0.000000206 0.000000277 0.000005088 26 6 0.000000160 -0.000001356 -0.000001280 27 6 -0.000000139 0.000001201 -0.000000674 28 6 0.000000115 -0.000000624 -0.000000944 29 6 -0.000000261 0.000001974 -0.000000483 30 6 -0.000000126 0.000001048 -0.000000579 31 6 -0.000000157 0.000001836 -0.000000296 32 1 0.000000245 -0.000001345 -0.000002135 33 1 0.000000127 -0.000001498 0.000001440 34 1 0.000000276 -0.000002502 0.000000869 35 1 -0.000000159 0.000002067 -0.000002442 36 1 -0.000000068 0.000001577 -0.000002906 37 1 0.000000071 0.000000719 -0.000004101 38 1 -0.000000243 0.000001525 0.000001802 39 1 -0.000000390 0.000002943 0.000000658 40 1 0.000000198 -0.000001460 -0.000000818 41 1 -0.000000460 0.000003567 0.000000530 42 1 0.000000245 -0.000003031 0.000003411 43 1 0.000000547 -0.000003809 -0.000002017 44 1 -0.000000377 0.000001202 0.000006073 45 1 0.000000367 -0.000002641 -0.000001628 46 1 -0.000000197 0.000001930 -0.000000651 47 1 0.000000220 -0.000001326 -0.000001089 48 1 -0.000000381 0.000003262 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.73D-12 DEPred=-7.11D-12 R=-3.84D-01 Trust test=-3.84D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.35533750D-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: 0.74411 0.25589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 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0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 -0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 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0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00118 -0.00000 0.00000 -0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.365776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714662 2.562755 2 9 0 -3.569175 -1.142517 1.732022 3 9 0 -7.010379 -1.112133 -1.438039 4 8 0 -0.873536 0.290065 -1.258577 5 7 0 -2.130558 2.040721 0.730555 6 7 0 1.550235 -1.017781 0.229939 7 7 0 -1.823206 2.743066 -0.382386 8 7 0 -3.484586 3.761603 0.750848 9 7 0 8.660759 0.930108 -1.670609 10 6 0 -1.561271 -0.209893 -0.138842 11 6 0 -0.886741 -1.562346 0.256222 12 6 0 -1.438030 0.801599 1.025505 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805335 -2.513832 -0.940646 15 6 0 0.478390 -1.383427 0.866268 16 6 0 -3.968976 -0.907372 0.461943 17 6 0 -3.519362 -0.242648 -1.770085 18 6 0 2.652131 -0.968642 1.055298 19 6 0 -5.304182 -1.134732 0.170911 20 6 0 -4.851017 -0.456747 -2.113540 21 6 0 -3.121978 2.659729 1.390067 22 6 0 2.404190 -1.316168 2.361072 23 6 0 -5.722441 -0.899764 -1.130613 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665503 3.762675 -0.326734 26 6 0 5.113881 -0.523053 1.273433 27 6 0 4.033632 -0.211667 -0.863703 28 6 0 6.325797 -0.139670 0.723541 29 6 0 5.240603 0.173346 -1.425486 30 6 0 6.396682 0.211791 -0.633151 31 6 0 7.644520 0.607679 -1.204990 32 1 0 -1.527090 -2.012024 1.021012 33 1 0 -0.380021 1.026585 1.182311 34 1 0 -1.859193 0.401370 1.947539 35 1 0 -0.152172 -2.100690 -1.710649 36 1 0 -1.796858 -2.678078 -1.370180 37 1 0 -0.403983 -3.479847 -0.623423 38 1 0 -1.072148 1.245342 -1.315323 39 1 0 -2.815609 0.095431 -2.522215 40 1 0 -5.989093 -1.482411 0.935019 41 1 0 -5.210903 -0.286358 -3.121926 42 1 0 -3.535382 2.283100 2.315335 43 1 0 3.087302 -1.361159 3.197146 44 1 0 -2.679790 4.528956 -1.089775 45 1 0 5.081108 -0.792637 2.323764 46 1 0 3.135083 -0.242944 -1.469319 47 1 0 7.219521 -0.111021 1.337603 48 1 0 5.294185 0.445073 -2.474405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076020 3.633945 6.201285 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811787 7 N 5.930782 4.755721 6.548567 2.772507 1.351440 8 N 7.156585 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862541 15.805360 9.564633 11.110876 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672688 2.969938 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081969 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660021 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959373 3.843694 6.111038 4.205486 1.342028 22 C 1.711999 6.008906 10.154259 5.140558 5.872923 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641464 11.141178 5.200957 6.618808 25 C 7.072914 5.395925 6.623949 4.017275 2.090252 26 C 4.702432 8.717196 12.437716 6.551442 7.703866 27 C 4.977164 8.087456 11.095534 4.948531 6.753676 28 C 6.077530 9.996660 13.545173 7.479563 8.732932 29 C 6.294673 9.450584 12.318245 6.117530 7.903772 30 C 6.767082 10.331820 13.496292 7.297490 8.827146 31 C 8.191656 11.723317 14.757307 8.524143 10.067377 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416383 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944288 6.934447 2.537803 5.198535 36 H 4.784365 3.888794 5.444042 3.110443 5.176051 37 H 3.821346 4.585812 7.064994 3.851771 5.940621 38 H 5.208331 4.606878 6.390253 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841444 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866896 3.475089 6.139302 4.881646 2.131621 43 H 2.446120 6.819317 11.113510 6.186133 6.699472 44 H 8.006080 6.396807 7.120194 4.610774 3.131544 45 H 4.433167 8.677556 12.667174 7.033008 7.910396 46 H 4.909701 7.483642 10.182675 4.049387 6.146670 47 H 6.775564 10.845068 14.532600 8.508736 9.613661 48 H 7.118543 9.938492 12.445933 6.288326 8.242856 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717269 12.703945 0.000000 10 C 3.235762 2.974540 4.501496 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587869 2.428952 3.609079 10.453281 1.547258 13 C 4.676125 3.424842 4.416670 11.841370 1.535096 14 C 3.026078 5.383557 7.029981 10.099530 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525189 4.317745 4.702918 12.939642 2.577686 17 C 5.504702 3.703666 4.731844 12.236854 2.548755 18 C 1.377609 5.989353 7.754173 6.865816 4.444595 19 C 6.855669 5.240291 5.255602 14.236374 3.867901 20 C 6.839787 4.733216 5.278857 13.589983 3.844841 21 C 6.058015 2.198941 1.324467 12.296024 3.606674 22 C 2.315168 6.471075 7.940672 7.774630 4.816461 23 C 7.399788 5.388329 5.502385 14.509186 4.332998 24 C 2.454815 6.710208 8.605058 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752177 4.127460 26 C 3.746092 7.844261 9.621071 4.833156 6.830098 27 C 2.830747 6.577588 8.655475 4.833741 5.641663 28 C 4.880647 8.714327 10.557665 3.511186 7.934386 29 C 4.216400 7.588735 9.681990 3.511445 6.933095 30 C 5.073935 8.604463 10.590377 2.591977 7.984433 31 C 6.468496 9.740348 11.731561 1.163402 9.303315 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968558 2.734477 4.159905 9.480726 2.160943 34 H 4.072879 3.303541 3.919839 11.137322 2.194398 35 H 2.799422 5.293260 7.178470 9.319608 2.833946 36 H 4.064480 5.510466 6.986894 11.066662 2.768327 37 H 3.257140 6.387247 7.988575 10.134784 3.502390 38 H 3.792948 1.917717 4.052221 9.744490 1.934181 39 H 5.279601 3.545942 4.959970 11.538151 2.710545 40 H 7.586468 6.078225 5.814307 15.074074 4.730549 41 H 7.581752 5.306504 5.862128 14.000325 4.714281 42 H 6.411568 3.228129 2.153178 12.902101 4.016854 43 H 3.359286 7.332857 8.684283 7.746507 5.836391 44 H 7.099370 2.103221 2.150446 11.912058 4.961052 45 H 4.111187 8.215472 9.827832 5.633539 7.108109 46 H 2.449407 5.889169 8.048948 5.652403 4.881291 47 H 5.847216 9.637172 11.398219 3.494347 8.904604 48 H 4.844644 7.766245 9.923127 3.495020 7.271940 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585993 6.197328 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583224 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689074 8.337983 6.625894 4.732209 27 C 5.223853 5.876640 7.086709 5.359243 4.123781 28 C 7.366349 7.826505 9.445896 7.698000 5.979922 29 C 6.586737 7.141862 8.356903 6.633955 5.509478 30 C 7.548960 8.030052 9.459903 7.706661 6.310242 31 C 8.923371 9.354433 10.760414 9.011867 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092844 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465544 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835659 8.595072 6.947596 4.863984 46 H 4.570928 5.313058 6.256339 4.578572 3.716677 47 H 8.305854 8.711112 10.422615 8.681142 6.876337 48 H 7.049107 7.595999 8.616049 6.950660 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662661 7.301190 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276030 9.177971 25 C 4.912270 4.342229 7.250697 5.585237 5.076679 26 C 9.127131 9.158303 2.511244 10.494082 10.524979 27 C 8.141442 7.607247 2.482764 9.440193 8.975475 28 C 10.326672 10.156571 3.780619 11.685545 11.535629 29 C 9.462911 8.776604 3.762793 10.744861 10.134654 30 C 10.483255 9.991350 4.273867 11.805501 11.364384 31 C 11.829934 11.210471 5.702423 13.137655 12.573659 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803158 7.102594 4.405540 5.371461 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798577 4.892434 7.953257 6.368212 5.533494 45 H 9.240323 9.540974 2.745890 10.611600 10.883455 46 H 7.391813 6.661239 2.670875 8.643312 8.014894 47 H 11.250930 11.180280 4.655777 12.619520 12.558973 48 H 9.811086 8.868351 4.630101 11.037159 10.191596 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823427 2.538618 9.812043 0.000000 25 C 2.090996 7.662946 5.632888 7.946843 0.000000 26 C 8.830236 3.025627 11.106180 1.403779 9.024789 27 C 8.032879 3.778118 9.783951 1.403216 7.807826 28 C 9.876302 4.409610 12.213750 2.425955 9.857731 29 C 9.167452 4.960032 11.019385 2.426837 8.751974 30 C 10.034475 5.219198 12.180155 2.803776 9.737858 31 C 11.263334 6.624126 13.451898 4.232350 10.817666 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824892 6.132038 4.663792 3.871284 34 H 2.646806 4.614909 5.108097 6.065308 4.137732 35 H 6.410598 4.871281 5.727701 4.901451 6.527718 36 H 6.153624 5.781509 4.316249 6.398546 6.582296 37 H 7.009709 4.634064 5.932965 5.355653 7.593195 38 H 3.677149 5.671168 5.124532 5.635074 3.138958 39 H 4.687797 7.285973 3.372928 7.434841 4.276839 40 H 5.058136 8.515190 2.162733 9.989964 6.336339 41 H 5.779370 9.439990 2.145523 9.850649 5.539569 42 H 1.081145 6.945167 5.175752 8.213065 3.150613 43 H 7.615000 1.080595 9.826187 2.948846 8.471492 44 H 3.136743 8.480606 6.223375 8.508402 1.081491 45 H 8.948812 2.727887 11.342878 2.165832 9.369418 46 H 7.466754 4.044492 8.888300 2.147339 7.141239 47 H 10.706372 5.068262 13.198810 3.408811 10.746592 48 H 9.522113 5.902193 11.179465 3.409985 8.886823 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708996 5.019938 6.821922 6.254601 7.062825 34 H 7.066310 6.557765 8.293670 7.863612 8.651900 35 H 6.254998 4.669763 7.192702 5.859571 7.028233 36 H 7.706564 6.350930 8.763829 7.593387 8.719441 37 H 6.541217 5.516444 7.632891 6.771298 7.738044 38 H 6.935116 5.328773 7.797744 6.404071 7.570800 39 H 8.812847 7.053869 9.703376 8.130893 9.404702 40 H 11.149481 10.261833 12.389681 11.593946 12.599084 41 H 11.223919 9.516647 12.161603 10.598264 11.881843 42 H 9.152585 8.580217 10.278448 9.770502 10.565500 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583781 8.221596 10.304600 9.045256 10.061251 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382598 3.251912 0.000000 34 H 10.015067 2.606380 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045689 2.473871 4.854809 4.877635 1.774132 38 H 8.740657 4.034336 2.600975 3.460924 3.492644 39 H 10.555178 4.319272 4.530194 4.581160 3.546192 40 H 13.957919 4.494147 6.149626 4.650796 6.438282 41 H 13.028271 5.806233 6.602098 6.116077 5.556461 42 H 11.840183 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667249 5.397763 5.926850 44 H 11.044504 6.969115 4.766332 5.189953 7.122256 45 H 4.580836 6.844878 5.868255 7.052303 6.736076 46 H 4.596569 5.573801 4.582446 6.085463 3.783584 47 H 2.676179 8.956408 7.685785 9.113595 8.221465 48 H 2.676178 8.048917 6.775422 8.409894 6.060284 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508453 5.357786 4.701600 43 H 6.815406 5.592374 6.667627 8.347281 9.354831 44 H 7.266329 8.338927 3.662991 4.661167 7.154565 45 H 8.031595 6.781831 7.433631 9.307541 11.178272 46 H 5.501250 4.870120 4.465367 6.052588 9.516707 47 H 9.757917 8.562267 8.810761 10.753820 13.285717 48 H 7.826639 7.162419 6.520284 8.117469 11.943690 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807186 4.167815 9.291421 0.000000 45 H 11.654928 9.148997 2.249728 10.010152 0.000000 46 H 8.508142 8.074628 4.798811 7.531788 4.298448 47 H 13.207330 11.061452 4.700636 11.199014 2.451514 48 H 10.550410 10.211818 6.348173 9.065295 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741246 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113054902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000475 -0.000003141 -0.000002121 2 9 0.000000319 -0.000002329 -0.000000691 3 9 -0.000000114 0.000001425 -0.000000200 4 8 -0.000000204 0.000001450 0.000000575 5 7 0.000000021 -0.000000967 0.000002899 6 7 0.000000019 -0.000000224 -0.000001387 7 7 -0.000000221 0.000000466 0.000003648 8 7 -0.000000089 -0.000001126 0.000005337 9 7 -0.000000310 0.000002437 -0.000000018 10 6 0.000000036 0.000000051 0.000000109 11 6 0.000000096 -0.000000356 -0.000001691 12 6 0.000000141 -0.000001432 0.000001343 13 6 0.000000009 0.000000439 -0.000000005 14 6 -0.000000009 0.000001101 -0.000002854 15 6 0.000000260 -0.000001073 -0.000001664 16 6 0.000000006 -0.000000797 -0.000000416 17 6 -0.000000284 0.000001987 0.000000282 18 6 0.000000099 -0.000001223 -0.000001466 19 6 0.000000051 -0.000000472 -0.000000546 20 6 -0.000000333 0.000002328 0.000000299 21 6 -0.000000017 -0.000001843 0.000003934 22 6 0.000000399 -0.000002845 -0.000001777 23 6 -0.000000109 0.000001098 -0.000000115 24 6 0.000000098 -0.000000440 -0.000001180 25 6 -0.000000094 0.000000125 0.000005081 26 6 0.000000353 -0.000001341 -0.000001246 27 6 -0.000000084 0.000001269 -0.000000872 28 6 0.000000137 -0.000000578 -0.000001151 29 6 -0.000000086 0.000001986 -0.000000359 30 6 -0.000000087 0.000001070 -0.000000579 31 6 -0.000000356 0.000001764 -0.000000199 32 1 0.000000240 -0.000001354 -0.000002121 33 1 0.000000122 -0.000001492 0.000001429 34 1 0.000000261 -0.000002508 0.000000900 35 1 -0.000000160 0.000002069 -0.000002439 36 1 -0.000000087 0.000001573 -0.000002913 37 1 0.000000067 0.000000726 -0.000004102 38 1 -0.000000268 0.000001560 0.000001813 39 1 -0.000000365 0.000002942 0.000000638 40 1 0.000000222 -0.000001446 -0.000000824 41 1 -0.000000441 0.000003566 0.000000536 42 1 0.000000237 -0.000003033 0.000003457 43 1 0.000000547 -0.000003807 -0.000002008 44 1 -0.000000390 0.000001197 0.000006078 45 1 0.000000369 -0.000002664 -0.000001588 46 1 -0.000000232 0.000001932 -0.000000639 47 1 0.000000167 -0.000001344 -0.000001094 48 1 -0.000000413 0.000003272 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001646 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 0.000000034 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.64D-11 DEPred=-1.37D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.68527498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22163 0.77837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 -0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 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3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.138461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562754 2 9 0 -3.569174 -1.142512 1.732024 3 9 0 -7.010381 -1.112129 -1.438034 4 8 0 -0.873536 0.290060 -1.258580 5 7 0 -2.130553 2.040720 0.730550 6 7 0 1.550234 -1.017783 0.229939 7 7 0 -1.823201 2.743063 -0.382392 8 7 0 -3.484577 3.761606 0.750843 9 7 0 8.660754 0.930122 -1.670605 10 6 0 -1.561270 -0.209895 -0.138844 11 6 0 -0.886742 -1.562349 0.256222 12 6 0 -1.438027 0.801598 1.025502 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805337 -2.513836 -0.940645 15 6 0 0.478389 -1.383431 0.866268 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519363 -0.242651 -1.770085 18 6 0 2.652130 -0.968645 1.055298 19 6 0 -5.304183 -1.134727 0.170915 20 6 0 -4.851018 -0.456748 -2.113538 21 6 0 -3.121970 2.659732 1.390063 22 6 0 2.404190 -1.316175 2.361072 23 6 0 -5.722443 -0.899761 -1.130609 24 6 0 3.948815 -0.565556 0.491504 25 6 0 -2.665497 3.762674 -0.326741 26 6 0 5.113881 -0.523059 1.273432 27 6 0 4.033628 -0.211658 -0.863699 28 6 0 6.325796 -0.139673 0.723541 29 6 0 5.240598 0.173359 -1.425482 30 6 0 6.396679 0.211798 -0.633148 31 6 0 7.644516 0.607690 -1.204986 32 1 0 -1.527091 -2.012026 1.021013 33 1 0 -0.380017 1.026582 1.182306 34 1 0 -1.859189 0.401371 1.947536 35 1 0 -0.152174 -2.100696 -1.710648 36 1 0 -1.796860 -2.678082 -1.370179 37 1 0 -0.403987 -3.479851 -0.623420 38 1 0 -1.072147 1.245336 -1.315328 39 1 0 -2.815610 0.095425 -2.522216 40 1 0 -5.989094 -1.482403 0.935024 41 1 0 -5.210905 -0.286361 -3.121924 42 1 0 -3.535373 2.283105 2.315334 43 1 0 3.087302 -1.361168 3.197145 44 1 0 -2.679784 4.528953 -1.089783 45 1 0 5.081110 -0.792651 2.323761 46 1 0 3.135079 -0.242931 -1.469315 47 1 0 7.219521 -0.111028 1.337602 48 1 0 5.294179 0.445093 -2.474399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076024 3.633944 6.201285 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811782 7 N 5.930786 4.755719 6.548566 2.772507 1.351440 8 N 7.156589 5.002024 6.401232 4.786121 2.189804 9 N 9.352697 12.862537 15.805358 9.564629 11.110863 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369628 2.392952 3.841115 12 C 3.672692 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400987 5.660018 19 C 6.536683 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959377 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140560 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641461 11.141177 5.200956 6.618801 25 C 7.072918 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717194 12.437716 6.551443 7.703863 27 C 4.977164 8.087452 11.095533 4.948526 6.753664 28 C 6.077530 9.996658 13.545172 7.479562 8.732926 29 C 6.294673 9.450580 12.318244 6.117525 7.903757 30 C 6.767082 10.331816 13.496291 7.297486 8.827135 31 C 8.191656 11.723314 14.757306 8.524140 10.067365 32 H 2.767174 2.330600 6.076445 3.305038 4.107710 33 H 3.271143 3.895881 7.443252 2.596912 2.072905 34 H 3.416386 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944290 6.934450 2.537802 5.198535 36 H 4.784363 3.888797 5.444044 3.110441 5.176051 37 H 3.821343 4.585814 7.064995 3.851770 5.940621 38 H 5.208335 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866899 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186136 6.699473 44 H 8.006085 6.396806 7.120193 4.610774 3.131544 45 H 4.433167 8.677556 12.667175 7.033010 7.910397 46 H 4.909701 7.483638 10.182673 4.049380 6.146653 47 H 6.775565 10.845067 14.532600 8.508736 9.613657 48 H 7.118542 9.938487 12.445931 6.288319 8.242838 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613534 10.717256 12.703928 0.000000 10 C 3.235760 2.974539 4.501497 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587864 2.428953 3.609079 10.453271 1.547258 13 C 4.676124 3.424841 4.416671 11.841367 1.535096 14 C 3.026080 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317744 4.702918 12.939638 2.577687 17 C 5.504702 3.703666 4.731846 12.236852 2.548755 18 C 1.377609 5.989351 7.754169 6.865816 4.444594 19 C 6.855669 5.240289 5.255603 14.236371 3.867901 20 C 6.839787 4.733216 5.278859 13.589981 3.844841 21 C 6.058011 2.198941 1.324467 12.296008 3.606674 22 C 2.315168 6.471077 7.940672 7.774630 4.816462 23 C 7.399787 5.388328 5.502386 14.509184 4.332998 24 C 2.454815 6.710203 8.605051 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752161 4.127460 26 C 3.746092 7.844260 9.621067 4.833156 6.830098 27 C 2.830747 6.577575 8.655460 4.833741 5.641658 28 C 4.880647 8.714322 10.557658 3.511186 7.934384 29 C 4.216400 7.588721 9.681972 3.511444 6.933090 30 C 5.073935 8.604453 10.590363 2.591976 7.984430 31 C 6.468496 9.740336 11.731545 1.163402 9.303311 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968552 2.734478 4.159905 9.480714 2.160943 34 H 4.072875 3.303541 3.919839 11.137313 2.194398 35 H 2.799424 5.293259 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986895 11.066665 2.768327 37 H 3.257143 6.387247 7.988576 10.134791 3.502390 38 H 3.792947 1.917716 4.052221 9.744483 1.934181 39 H 5.279601 3.545942 4.959972 11.538149 2.710545 40 H 7.586467 6.078224 5.814306 15.074071 4.730549 41 H 7.581752 5.306503 5.862130 14.000324 4.714281 42 H 6.411563 3.228129 2.153178 12.902085 4.016855 43 H 3.359286 7.332860 8.684284 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912042 4.961052 45 H 4.111187 8.215476 9.827834 5.633539 7.108111 46 H 2.449407 5.889151 8.048929 5.652403 4.881284 47 H 5.847216 9.637170 11.398214 3.494347 8.904603 48 H 4.844644 7.766226 9.923105 3.495020 7.271933 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532364 24 C 4.942830 5.583218 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689071 8.337983 6.625894 4.732209 27 C 5.223852 5.876630 7.086706 5.359247 4.123780 28 C 7.366349 7.826501 9.445895 7.698001 5.979922 29 C 6.586737 7.141851 8.356899 6.633960 5.509478 30 C 7.548960 8.030043 9.459900 7.706664 6.310242 31 C 8.923371 9.354424 10.760411 9.011871 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147928 5.092844 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835660 8.595073 6.947595 4.863984 46 H 4.570928 5.313045 6.256334 4.578578 3.716677 47 H 8.305854 8.711109 10.422615 8.681143 6.876337 48 H 7.049106 7.595986 8.616044 6.950666 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827695 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342229 7.250694 5.585236 5.076679 26 C 9.127130 9.158304 2.511244 10.494081 10.524979 27 C 8.141439 7.607245 2.482764 9.440191 8.975473 28 C 10.326671 10.156571 3.780619 11.685544 11.535629 29 C 9.462908 8.776602 3.762793 10.744858 10.134652 30 C 10.483252 9.991348 4.273867 11.805499 11.364383 31 C 11.829931 11.210469 5.702423 13.137653 12.573658 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348162 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102589 4.405542 5.371464 43 H 7.581446 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953255 6.368210 5.533493 45 H 9.240324 9.540975 2.745890 10.611600 10.883456 46 H 7.391809 6.661236 2.670874 8.643309 8.014892 47 H 11.250929 11.180280 4.655777 12.619519 12.558973 48 H 9.811082 8.868347 4.630101 11.037155 10.191593 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823419 2.538618 9.812042 0.000000 25 C 2.090996 7.662947 5.632887 7.946837 0.000000 26 C 8.830232 3.025627 11.106180 1.403779 9.024787 27 C 8.032865 3.778118 9.783949 1.403216 7.807812 28 C 9.876295 4.409610 12.213749 2.425955 9.857725 29 C 9.167436 4.960032 11.019383 2.426837 8.751957 30 C 10.034463 5.219198 12.180154 2.803776 9.737846 31 C 11.263319 6.624126 13.451897 4.232350 10.817652 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824893 6.132038 4.663786 3.871284 34 H 2.646806 4.614908 5.108097 6.065302 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153625 5.781509 4.316250 6.398548 6.582296 37 H 7.009710 4.634063 5.932966 5.355657 7.593195 38 H 3.677150 5.671170 5.124531 5.635072 3.138958 39 H 4.687799 7.285974 3.372928 7.434840 4.276840 40 H 5.058136 8.515189 2.162733 9.989963 6.336338 41 H 5.779372 9.439991 2.145523 9.850649 5.539569 42 H 1.081145 6.945165 5.175755 8.213057 3.150613 43 H 7.615000 1.080595 9.826187 2.948846 8.471494 44 H 3.136743 8.480608 6.223373 8.508397 1.081491 45 H 8.948813 2.727888 11.342879 2.165832 9.369421 46 H 7.466736 4.044492 8.888298 2.147339 7.141220 47 H 10.706367 5.068262 13.198810 3.408811 10.746589 48 H 9.522093 5.902193 11.179462 3.409985 8.886801 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708993 5.019925 6.821916 6.254587 7.062815 34 H 7.066307 6.557755 8.293665 7.863601 8.651892 35 H 6.254998 4.669767 7.192703 5.859576 7.028236 36 H 7.706565 6.350934 8.763830 7.593391 8.719444 37 H 6.541218 5.516452 7.632894 6.771306 7.738050 38 H 6.935116 5.328766 7.797743 6.404063 7.570795 39 H 8.812848 7.053867 9.703376 8.130891 9.404700 40 H 11.149480 10.261830 12.389680 11.593943 12.599081 41 H 11.223920 9.516646 12.161603 10.598263 11.881842 42 H 9.152580 8.580203 10.278440 9.770487 10.565487 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583779 8.221582 10.304595 9.045239 10.061239 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382587 3.251912 0.000000 34 H 10.015057 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998158 2.496839 4.716690 4.527047 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740651 4.034336 2.600976 3.460924 3.492644 39 H 10.555176 4.319271 4.530194 4.581161 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438284 41 H 13.028270 5.806232 6.602098 6.116077 5.556462 42 H 11.840168 4.914938 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667250 5.397762 5.926849 44 H 11.044489 6.969115 4.766332 5.189953 7.122256 45 H 4.580836 6.844878 5.868256 7.052303 6.736074 46 H 4.596569 5.573801 4.582429 6.085451 3.783591 47 H 2.676179 8.956408 7.685782 9.113591 8.221465 48 H 2.676178 8.048917 6.775406 8.409881 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931372 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357788 4.701601 43 H 6.815405 5.592373 6.667630 8.347282 9.354830 44 H 7.266328 8.338926 3.662991 4.661168 7.154563 45 H 8.031595 6.781829 7.433635 9.307543 11.178272 46 H 5.501255 4.870131 4.465356 6.052584 9.516704 47 H 9.757918 8.562268 8.810761 10.753821 13.285715 48 H 7.826644 7.162430 6.520272 8.117464 11.943687 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807186 4.167815 9.291424 0.000000 45 H 11.654929 9.148996 2.249729 10.010156 0.000000 46 H 8.508140 8.074612 4.798811 7.531769 4.298448 47 H 13.207331 11.061446 4.700636 11.199012 2.451514 48 H 10.550408 10.211798 6.348173 9.065272 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114637512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2256 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2084 124. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000443 -0.000003134 -0.000002118 2 9 0.000000291 -0.000002318 -0.000000793 3 9 -0.000000201 0.000001404 -0.000000223 4 8 -0.000000204 0.000001489 0.000000602 5 7 -0.000000029 -0.000001040 0.000003014 6 7 0.000000128 -0.000000229 -0.000001346 7 7 -0.000000165 0.000000281 0.000003818 8 7 -0.000000060 -0.000001116 0.000005234 9 7 -0.000000283 0.000002439 -0.000000031 10 6 -0.000000053 0.000000061 0.000000097 11 6 0.000000101 -0.000000366 -0.000001666 12 6 0.000000100 -0.000001308 0.000001303 13 6 -0.000000093 0.000000409 -0.000000025 14 6 -0.000000026 0.000001087 -0.000002852 15 6 0.000000152 -0.000001095 -0.000001639 16 6 0.000000181 -0.000000766 -0.000000407 17 6 -0.000000209 0.000001981 0.000000405 18 6 0.000000254 -0.000001183 -0.000001477 19 6 0.000000092 -0.000000494 -0.000000453 20 6 -0.000000277 0.000002357 0.000000245 21 6 0.000000176 -0.000001924 0.000003766 22 6 0.000000427 -0.000002804 -0.000001896 23 6 -0.000000121 0.000001100 -0.000000152 24 6 0.000000104 -0.000000443 -0.000001159 25 6 -0.000000305 0.000000361 0.000005140 26 6 0.000000131 -0.000001359 -0.000001317 27 6 -0.000000134 0.000001207 -0.000000667 28 6 0.000000094 -0.000000646 -0.000000905 29 6 -0.000000296 0.000001968 -0.000000489 30 6 -0.000000106 0.000001054 -0.000000583 31 6 -0.000000149 0.000001835 -0.000000295 32 1 0.000000254 -0.000001348 -0.000002138 33 1 0.000000125 -0.000001499 0.000001436 34 1 0.000000277 -0.000002504 0.000000877 35 1 -0.000000153 0.000002072 -0.000002450 36 1 -0.000000074 0.000001575 -0.000002910 37 1 0.000000071 0.000000721 -0.000004104 38 1 -0.000000250 0.000001532 0.000001796 39 1 -0.000000391 0.000002945 0.000000647 40 1 0.000000198 -0.000001461 -0.000000817 41 1 -0.000000458 0.000003568 0.000000533 42 1 0.000000232 -0.000003033 0.000003439 43 1 0.000000534 -0.000003807 -0.000002017 44 1 -0.000000371 0.000001185 0.000006080 45 1 0.000000389 -0.000002635 -0.000001623 46 1 -0.000000192 0.000001934 -0.000000654 47 1 0.000000224 -0.000001324 -0.000001090 48 1 -0.000000377 0.000003271 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 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 0.000000018 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.27D-11 DEPred=-3.14D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.37469918D-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: 0.90788 0.09212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D103 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.405205D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714664 2.562755 2 9 0 -3.569175 -1.142515 1.732023 3 9 0 -7.010379 -1.112133 -1.438037 4 8 0 -0.873536 0.290063 -1.258578 5 7 0 -2.130556 2.040721 0.730552 6 7 0 1.550235 -1.017782 0.229939 7 7 0 -1.823204 2.743065 -0.382389 8 7 0 -3.484583 3.761604 0.750845 9 7 0 8.660758 0.930112 -1.670608 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562347 0.256222 12 6 0 -1.438029 0.801599 1.025504 13 6 0 -3.038200 -0.457642 -0.476215 14 6 0 -0.805335 -2.513834 -0.940645 15 6 0 0.478390 -1.383428 0.866268 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519363 -0.242650 -1.770085 18 6 0 2.652131 -0.968642 1.055298 19 6 0 -5.304182 -1.134731 0.170913 20 6 0 -4.851017 -0.456749 -2.113539 21 6 0 -3.121975 2.659730 1.390064 22 6 0 2.404190 -1.316169 2.361073 23 6 0 -5.722442 -0.899764 -1.130611 24 6 0 3.948816 -0.565555 0.491504 25 6 0 -2.665501 3.762674 -0.326738 26 6 0 5.113882 -0.523059 1.273432 27 6 0 4.033630 -0.211660 -0.863700 28 6 0 6.325798 -0.139676 0.723540 29 6 0 5.240600 0.173355 -1.425484 30 6 0 6.396681 0.211793 -0.633150 31 6 0 7.644519 0.607682 -1.204988 32 1 0 -1.527090 -2.012024 1.021013 33 1 0 -0.380020 1.026585 1.182309 34 1 0 -1.859192 0.401371 1.947538 35 1 0 -0.152173 -2.100692 -1.710648 36 1 0 -1.796858 -2.678080 -1.370179 37 1 0 -0.403984 -3.479848 -0.623421 38 1 0 -1.072148 1.245340 -1.315325 39 1 0 -2.815609 0.095428 -2.522216 40 1 0 -5.989093 -1.482409 0.935021 41 1 0 -5.210903 -0.286360 -3.121925 42 1 0 -3.535380 2.283102 2.315334 43 1 0 3.087302 -1.361160 3.197146 44 1 0 -2.679788 4.528954 -1.089780 45 1 0 5.081111 -0.792649 2.323761 46 1 0 3.135080 -0.242932 -1.469316 47 1 0 7.219522 -0.111032 1.337601 48 1 0 5.294182 0.445087 -2.474401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076021 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811785 7 N 5.930783 4.755720 6.548567 2.772507 1.351440 8 N 7.156586 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862540 15.805359 9.564632 11.110872 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672690 2.969938 6.386117 2.407769 1.449832 13 C 5.017676 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959374 3.843695 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140559 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641463 11.141178 5.200957 6.618806 25 C 7.072915 5.395925 6.623949 4.017275 2.090252 26 C 4.702432 8.717196 12.437716 6.551444 7.703867 27 C 4.977164 8.087454 11.095533 4.948528 6.753670 28 C 6.077530 9.996660 13.545173 7.479564 8.732932 29 C 6.294673 9.450582 12.318244 6.117527 7.903765 30 C 6.767082 10.331819 13.496292 7.297489 8.827142 31 C 8.191656 11.723316 14.757307 8.524143 10.067373 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271139 3.895881 7.443252 2.596912 2.072905 34 H 3.416384 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944289 6.934448 2.537803 5.198535 36 H 4.784364 3.888795 5.444042 3.110442 5.176051 37 H 3.821345 4.585813 7.064994 3.851770 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851488 40 H 6.938208 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866897 3.475089 6.139303 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186134 6.699472 44 H 8.006082 6.396807 7.120195 4.610774 3.131544 45 H 4.433167 8.677557 12.667175 7.033010 7.910401 46 H 4.909701 7.483639 10.182674 4.049383 6.146659 47 H 6.775564 10.845069 14.532601 8.508738 9.613663 48 H 7.118542 9.938490 12.445932 6.288322 8.242846 6 7 8 9 10 6 N 0.000000 7 N 5.089107 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613534 10.717265 12.703940 0.000000 10 C 3.235761 2.974540 4.501496 10.398835 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587867 2.428952 3.609079 10.453278 1.547258 13 C 4.676125 3.424842 4.416671 11.841370 1.535096 14 C 3.026078 5.383557 7.029981 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525189 4.317745 4.702918 12.939641 2.577686 17 C 5.504702 3.703666 4.731844 12.236854 2.548755 18 C 1.377609 5.989352 7.754172 6.865816 4.444595 19 C 6.855669 5.240291 5.255603 14.236373 3.867901 20 C 6.839787 4.733216 5.278858 13.589983 3.844840 21 C 6.058014 2.198941 1.324467 12.296019 3.606674 22 C 2.315168 6.471076 7.940672 7.774630 4.816461 23 C 7.399788 5.388329 5.502385 14.509186 4.332998 24 C 2.454815 6.710207 8.605056 5.395752 5.557417 25 C 6.398053 1.323694 1.353544 11.752172 4.127460 26 C 3.746092 7.844264 9.621073 4.833156 6.830099 27 C 2.830747 6.577581 8.655467 4.833741 5.641661 28 C 4.880647 8.714328 10.557666 3.511186 7.934386 29 C 4.216400 7.588728 9.681982 3.511445 6.933093 30 C 5.073935 8.604460 10.590373 2.591977 7.984432 31 C 6.468496 9.740344 11.731556 1.163402 9.303314 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480722 2.160943 34 H 4.072878 3.303541 3.919839 11.137319 2.194398 35 H 2.799423 5.293260 7.178470 9.319609 2.833946 36 H 4.064481 5.510466 6.986894 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134786 3.502390 38 H 3.792948 1.917717 4.052221 9.744488 1.934181 39 H 5.279601 3.545942 4.959970 11.538151 2.710545 40 H 7.586468 6.078225 5.814307 15.074073 4.730549 41 H 7.581752 5.306504 5.862128 14.000325 4.714281 42 H 6.411566 3.228129 2.153178 12.902096 4.016854 43 H 3.359286 7.332858 8.684283 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912053 4.961053 45 H 4.111186 8.215478 9.827838 5.633539 7.108111 46 H 2.449407 5.889157 8.048936 5.652403 4.881287 47 H 5.847215 9.637175 11.398222 3.494347 8.904605 48 H 4.844644 7.766235 9.923115 3.495020 7.271936 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585993 6.197328 4.757814 2.438784 23 C 5.074084 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583222 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689075 8.337984 6.625893 4.732209 27 C 5.223853 5.876635 7.086708 5.359245 4.123781 28 C 7.366349 7.826505 9.445897 7.698000 5.979922 29 C 6.586737 7.141857 8.356901 6.633957 5.509478 30 C 7.548960 8.030049 9.459902 7.706662 6.310242 31 C 8.923371 9.354431 10.760413 9.011868 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465545 7.199423 5.796775 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362578 6.835662 8.595074 6.947594 4.863984 46 H 4.570928 5.313050 6.256336 4.578577 3.716677 47 H 8.305854 8.711113 10.422616 8.681141 6.876337 48 H 7.049107 7.595992 8.616046 6.950664 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827698 4.543819 4.997726 22 C 6.662661 7.301191 1.373789 8.015530 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276029 9.177971 25 C 4.912270 4.342229 7.250696 5.585237 5.076679 26 C 9.127131 9.158304 2.511244 10.494082 10.524979 27 C 8.141441 7.607246 2.482764 9.440192 8.975474 28 C 10.326673 10.156572 3.780619 11.685545 11.535630 29 C 9.462909 8.776603 3.762793 10.744860 10.134653 30 C 10.483254 9.991349 4.273867 11.805501 11.364384 31 C 11.829933 11.210470 5.702423 13.137654 12.573659 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798444 4.169408 5.116614 35 H 4.551061 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803158 7.102593 4.405540 5.371462 43 H 7.581446 8.341011 2.220576 8.923361 9.593657 44 H 5.798577 4.892434 7.953257 6.368212 5.533494 45 H 9.240325 9.540975 2.745890 10.611601 10.883457 46 H 7.391811 6.661237 2.670874 8.643310 8.014892 47 H 11.250931 11.180281 4.655777 12.619521 12.558974 48 H 9.811084 8.868349 4.630101 11.037157 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823424 2.538618 9.812043 0.000000 25 C 2.090996 7.662947 5.632888 7.946841 0.000000 26 C 8.830238 3.025627 11.106181 1.403779 9.024791 27 C 8.032872 3.778118 9.783949 1.403216 7.807818 28 C 9.876302 4.409610 12.213750 2.425955 9.857732 29 C 9.167445 4.960032 11.019384 2.426837 8.751966 30 C 10.034471 5.219198 12.180155 2.803776 9.737854 31 C 11.263330 6.624126 13.451898 4.232350 10.817662 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663790 3.871284 34 H 2.646806 4.614909 5.108097 6.065306 4.137732 35 H 6.410598 4.871281 5.727702 4.901452 6.527717 36 H 6.153624 5.781509 4.316249 6.398546 6.582296 37 H 7.009709 4.634064 5.932965 5.355654 7.593195 38 H 3.677149 5.671169 5.124531 5.635073 3.138958 39 H 4.687797 7.285974 3.372928 7.434841 4.276839 40 H 5.058136 8.515190 2.162733 9.989964 6.336339 41 H 5.779370 9.439990 2.145523 9.850649 5.539569 42 H 1.081145 6.945166 5.175753 8.213062 3.150613 43 H 7.615000 1.080595 9.826187 2.948846 8.471492 44 H 3.136743 8.480607 6.223375 8.508401 1.081491 45 H 8.948817 2.727887 11.342879 2.165832 9.369425 46 H 7.466743 4.044492 8.888298 2.147339 7.141227 47 H 10.706374 5.068262 13.198811 3.408811 10.746596 48 H 9.522103 5.902193 11.179463 3.409985 8.886811 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708998 5.019931 6.821922 6.254595 7.062822 34 H 7.066311 6.557760 8.293670 7.863607 8.651898 35 H 6.254997 4.669765 7.192702 5.859574 7.028234 36 H 7.706564 6.350932 8.763829 7.593389 8.719442 37 H 6.541215 5.516449 7.632890 6.771302 7.738046 38 H 6.935118 5.328769 7.797746 6.404067 7.570799 39 H 8.812848 7.053868 9.703377 8.130892 9.404701 40 H 11.149481 10.261831 12.389681 11.593945 12.599083 41 H 11.223920 9.516646 12.161603 10.598263 11.881842 42 H 9.152586 8.580210 10.278448 9.770495 10.565497 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583783 8.221589 10.304602 9.045248 10.061247 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382594 3.251912 0.000000 34 H 10.015064 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740655 4.034336 2.600976 3.460924 3.492644 39 H 10.555177 4.319272 4.530194 4.581160 3.546192 40 H 13.957919 4.494147 6.149626 4.650796 6.438282 41 H 13.028271 5.806232 6.602098 6.116077 5.556461 42 H 11.840179 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667249 5.397762 5.926850 44 H 11.044499 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868259 7.052307 6.736073 46 H 4.596569 5.573801 4.582436 6.085456 3.783589 47 H 2.676179 8.956407 7.685787 9.113596 8.221463 48 H 2.676178 8.048917 6.775414 8.409888 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712108 2.412165 0.000000 40 H 4.931370 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357786 4.701601 43 H 6.815406 5.592374 6.667628 8.347281 9.354831 44 H 7.266329 8.338927 3.662991 4.661167 7.154565 45 H 8.031593 6.781827 7.433636 9.307543 11.178273 46 H 5.501254 4.870127 4.465360 6.052586 9.516705 47 H 9.757916 8.562265 8.810764 10.753822 13.285717 48 H 7.826642 7.162425 6.520277 8.117466 11.943688 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807187 4.167815 9.291421 0.000000 45 H 11.654929 9.149001 2.249729 10.010159 0.000000 46 H 8.508140 8.074618 4.798811 7.531776 4.298448 47 H 13.207331 11.061454 4.700636 11.199018 2.451514 48 H 10.550408 10.211808 6.348173 9.065283 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113476404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 762. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000449 -0.000003147 -0.000002114 2 9 0.000000300 -0.000002316 -0.000000781 3 9 -0.000000195 0.000001410 -0.000000219 4 8 -0.000000196 0.000001491 0.000000599 5 7 -0.000000070 -0.000001004 0.000003024 6 7 0.000000102 -0.000000229 -0.000001354 7 7 -0.000000139 0.000000270 0.000003769 8 7 -0.000000046 -0.000001143 0.000005270 9 7 -0.000000274 0.000002447 -0.000000034 10 6 -0.000000051 0.000000053 0.000000103 11 6 0.000000101 -0.000000360 -0.000001672 12 6 0.000000103 -0.000001318 0.000001304 13 6 -0.000000096 0.000000408 -0.000000026 14 6 -0.000000024 0.000001093 -0.000002858 15 6 0.000000167 -0.000001079 -0.000001644 16 6 0.000000172 -0.000000761 -0.000000426 17 6 -0.000000202 0.000001976 0.000000410 18 6 0.000000243 -0.000001183 -0.000001476 19 6 0.000000087 -0.000000489 -0.000000461 20 6 -0.000000279 0.000002354 0.000000245 21 6 0.000000164 -0.000001926 0.000003795 22 6 0.000000419 -0.000002814 -0.000001882 23 6 -0.000000127 0.000001097 -0.000000142 24 6 0.000000110 -0.000000444 -0.000001162 25 6 -0.000000303 0.000000350 0.000005136 26 6 0.000000147 -0.000001358 -0.000001321 27 6 -0.000000122 0.000001214 -0.000000692 28 6 0.000000098 -0.000000632 -0.000000943 29 6 -0.000000266 0.000001972 -0.000000466 30 6 -0.000000076 0.000001070 -0.000000591 31 6 -0.000000222 0.000001808 -0.000000261 32 1 0.000000253 -0.000001353 -0.000002131 33 1 0.000000124 -0.000001500 0.000001432 34 1 0.000000278 -0.000002500 0.000000872 35 1 -0.000000157 0.000002069 -0.000002443 36 1 -0.000000073 0.000001575 -0.000002910 37 1 0.000000071 0.000000721 -0.000004103 38 1 -0.000000249 0.000001537 0.000001797 39 1 -0.000000391 0.000002938 0.000000645 40 1 0.000000199 -0.000001456 -0.000000819 41 1 -0.000000459 0.000003567 0.000000530 42 1 0.000000239 -0.000003022 0.000003431 43 1 0.000000532 -0.000003812 -0.000002012 44 1 -0.000000370 0.000001189 0.000006070 45 1 0.000000396 -0.000002641 -0.000001617 46 1 -0.000000198 0.000001934 -0.000000652 47 1 0.000000214 -0.000001328 -0.000001093 48 1 -0.000000382 0.000003274 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001645 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 0.000000016 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 Trust test= 0.00D+00 RLast= 8.47D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.80981267D-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= 4.19018974D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00000 0.00000 -0.98137 D11 1.10575 0.00000 0.00000 0.00000 0.00000 1.10575 D12 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D13 2.12749 0.00000 0.00000 0.00000 0.00000 2.12749 D14 -2.06857 0.00000 0.00000 0.00000 0.00000 -2.06857 D15 -0.01073 0.00000 0.00000 0.00000 0.00000 -0.01073 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D19 0.03308 0.00000 0.00000 -0.00000 -0.00000 0.03308 D20 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00001 0.00001 -0.92411 D31 1.24691 0.00000 0.00000 0.00001 0.00001 1.24692 D32 -2.98850 0.00000 0.00000 0.00001 0.00001 -2.98850 D33 -2.99423 0.00000 0.00000 0.00001 0.00001 -2.99423 D34 -0.82320 0.00000 0.00000 0.00001 0.00001 -0.82320 D35 1.22457 0.00000 0.00000 0.00001 0.00001 1.22457 D36 1.17208 0.00000 0.00000 0.00001 0.00001 1.17209 D37 -2.94007 0.00000 0.00000 0.00001 0.00001 -2.94007 D38 -0.89230 0.00000 0.00000 0.00001 0.00001 -0.89230 D39 1.15756 0.00000 0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 -0.00000 -0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 -0.00000 -0.00000 -3.05306 D47 1.13009 0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00002 0.00002 1.92782 D64 -1.24512 0.00000 0.00000 0.00002 0.00002 -1.24510 D65 -2.17215 0.00000 0.00000 0.00002 0.00002 -2.17213 D66 0.93811 0.00000 0.00000 0.00002 0.00002 0.93813 D67 -0.10992 0.00000 0.00000 0.00002 0.00002 -0.10990 D68 3.00034 0.00000 0.00000 0.00002 0.00002 3.00036 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11768 0.00000 0.00000 0.00004 0.00004 -3.11764 D90 0.02427 0.00000 0.00000 0.00004 0.00004 0.02431 D91 0.02304 0.00000 0.00000 0.00005 0.00005 0.02309 D92 -3.11820 0.00000 0.00000 0.00005 0.00005 -3.11815 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13955 -0.00000 0.00000 0.00001 0.00001 -3.13954 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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=-2.892899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714692 2.562754 2 9 0 -3.569171 -1.142493 1.732035 3 9 0 -7.010388 -1.112124 -1.438013 4 8 0 -0.873536 0.290039 -1.258592 5 7 0 -2.130537 2.040722 0.730528 6 7 0 1.550230 -1.017788 0.229945 7 7 0 -1.823187 2.743053 -0.382422 8 7 0 -3.484550 3.761616 0.750812 9 7 0 8.660737 0.930172 -1.670590 10 6 0 -1.561268 -0.209904 -0.138849 11 6 0 -0.886745 -1.562357 0.256226 12 6 0 -1.438016 0.801599 1.025488 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805343 -2.513853 -0.940635 15 6 0 0.478386 -1.383441 0.866272 16 6 0 -3.968976 -0.907361 0.461954 17 6 0 -3.519367 -0.242666 -1.770084 18 6 0 2.652127 -0.968655 1.055302 19 6 0 -5.304185 -1.134715 0.170931 20 6 0 -4.851024 -0.456760 -2.113530 21 6 0 -3.121946 2.659746 1.390041 22 6 0 2.404189 -1.316195 2.361074 23 6 0 -5.722448 -0.899760 -1.130594 24 6 0 3.948810 -0.565557 0.491510 25 6 0 -2.665476 3.762669 -0.326776 26 6 0 5.113887 -0.523114 1.273424 27 6 0 4.033609 -0.211595 -0.863678 28 6 0 6.325799 -0.139715 0.723535 29 6 0 5.240575 0.173436 -1.425458 30 6 0 6.396668 0.211822 -0.633138 31 6 0 7.644501 0.607729 -1.204973 32 1 0 -1.527097 -2.012027 1.021019 33 1 0 -0.380004 1.026579 1.182286 34 1 0 -1.859177 0.401382 1.947527 35 1 0 -0.152177 -2.100720 -1.710640 36 1 0 -1.796866 -2.678096 -1.370170 37 1 0 -0.403997 -3.479867 -0.623404 38 1 0 -1.072143 1.245316 -1.315348 39 1 0 -2.815614 0.095399 -2.522220 40 1 0 -5.989095 -1.482380 0.935045 41 1 0 -5.210913 -0.286381 -3.121917 42 1 0 -3.535347 2.283131 2.315317 43 1 0 3.087301 -1.361189 3.197147 44 1 0 -2.679762 4.528942 -1.089825 45 1 0 5.081128 -0.792762 2.323739 46 1 0 3.135050 -0.242827 -1.469282 47 1 0 7.219533 -0.111113 1.337585 48 1 0 5.294145 0.445221 -2.474362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611106 4.273458 6.297555 0.000000 5 N 5.076039 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722108 3.130622 4.811768 7 N 5.930804 4.755718 6.548566 2.772506 1.351440 8 N 7.156605 5.002024 6.401236 4.786121 2.189804 9 N 9.352697 12.862521 15.805354 9.564615 11.110818 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081977 6.380816 2.822686 5.029222 15 C 1.749959 4.146122 7.839967 3.023785 4.306948 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260411 9.980050 4.400991 5.660009 19 C 6.536681 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843694 6.111044 4.205487 1.342028 22 C 1.711999 6.008901 10.154258 5.140569 5.872930 23 C 7.497773 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141176 5.200954 6.618782 25 C 7.072936 5.395923 6.623950 4.017275 2.090252 26 C 4.702433 8.717193 12.437719 6.551455 7.703874 27 C 4.977163 8.087432 11.095525 4.948501 6.753600 28 C 6.077531 9.996653 13.545175 7.479568 8.732925 29 C 6.294672 9.450559 12.318235 6.117499 7.903691 30 C 6.767082 10.331803 13.496288 7.297477 8.827099 31 C 8.191656 11.723299 14.757302 8.524128 10.067323 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271162 3.895880 7.443252 2.596912 2.072905 34 H 3.416398 2.313885 6.347248 3.356052 2.059650 35 H 4.384918 4.944295 6.934458 2.537800 5.198534 36 H 4.784358 3.888806 5.444050 3.110436 5.176052 37 H 3.821330 4.585819 7.064998 3.851769 5.940621 38 H 5.208349 4.606877 6.390252 0.977354 2.436899 39 H 6.469739 4.494320 4.497749 2.325147 3.851492 40 H 6.938204 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866911 3.475091 6.139311 4.881648 2.131621 43 H 2.446120 6.819311 11.113508 6.186145 6.699480 44 H 8.006103 6.396805 7.120195 4.610774 3.131545 45 H 4.433169 8.677563 12.667183 7.033035 7.910440 46 H 4.909699 7.483610 10.182660 4.049333 6.146558 47 H 6.775566 10.845067 14.532605 8.508750 9.613673 48 H 7.118541 9.938460 12.445918 6.288280 8.242745 6 7 8 9 10 6 N 0.000000 7 N 5.089092 0.000000 8 N 6.961539 2.254290 0.000000 9 N 7.613533 10.717209 12.703868 0.000000 10 C 3.235755 2.974539 4.501498 10.398817 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587850 2.428952 3.609079 10.453237 1.547258 13 C 4.676121 3.424841 4.416673 11.841356 1.535096 14 C 3.026085 5.383555 7.029982 10.099545 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525185 4.317743 4.702919 12.939626 2.577687 17 C 5.504702 3.703667 4.731850 12.236845 2.548755 18 C 1.377609 5.989346 7.754160 6.865815 4.444593 19 C 6.855666 5.240289 5.255605 14.236361 3.867901 20 C 6.839787 4.733216 5.278865 13.589976 3.844841 21 C 6.057995 2.198941 1.324467 12.295955 3.606675 22 C 2.315168 6.471087 7.940677 7.774630 4.816466 23 C 7.399787 5.388328 5.502390 14.509178 4.332998 24 C 2.454814 6.710187 8.605028 5.395752 5.557410 25 C 6.398038 1.323694 1.353544 11.752105 4.127460 26 C 3.746091 7.844276 9.621079 4.833156 6.830104 27 C 2.830747 6.577508 8.655386 4.833741 5.641634 28 C 4.880646 8.714326 10.557656 3.511186 7.934385 29 C 4.216399 7.588649 9.681891 3.511445 6.933065 30 C 5.073934 8.604417 10.590318 2.591977 7.984417 31 C 6.468495 9.740293 11.731492 1.163402 9.303297 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159904 9.480675 2.160942 34 H 4.072860 3.303541 3.919839 11.137279 2.194398 35 H 2.799429 5.293257 7.178471 9.319622 2.833946 36 H 4.064486 5.510462 6.986897 11.066676 2.768326 37 H 3.257153 6.387245 7.988577 10.134814 3.502389 38 H 3.792942 1.917716 4.052221 9.744458 1.934181 39 H 5.279602 3.545944 4.959977 11.538143 2.710545 40 H 7.586464 6.078223 5.814308 15.074061 4.730549 41 H 7.581754 5.306504 5.862136 14.000322 4.714281 42 H 6.411547 3.228129 2.153177 12.902031 4.016857 43 H 3.359285 7.332872 8.684291 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911983 4.961052 45 H 4.111186 8.215525 9.827884 5.633539 7.108129 46 H 2.449406 5.889046 8.048820 5.652403 4.881244 47 H 5.847215 9.637192 11.398234 3.494347 8.904611 48 H 4.844643 7.766123 9.922990 3.495020 7.271899 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834995 5.829536 20 C 4.749063 4.804740 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798010 5.178735 6.532363 24 C 4.942830 5.583201 7.054533 5.333748 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337988 6.625887 4.732209 27 C 5.223852 5.876579 7.086689 5.359270 4.123779 28 C 7.366348 7.826498 9.445897 7.697998 5.979922 29 C 6.586736 7.141800 8.356881 6.633981 5.509477 30 C 7.548959 8.030015 9.459891 7.706673 6.310242 31 C 8.923370 9.354392 10.760401 9.011882 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149983 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133514 35 H 2.167484 4.190851 3.542969 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608333 6.468604 41 H 5.633683 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943559 6.408213 5.626148 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036970 7.289489 6.982585 45 H 6.362578 6.835692 8.595087 6.947577 4.863984 46 H 4.570928 5.312969 6.256305 4.578616 3.716676 47 H 8.305853 8.711119 10.422622 8.681133 6.876337 48 H 7.049106 7.595917 8.616017 6.950698 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309098 6.827684 4.543822 4.997733 22 C 6.662659 7.301194 1.373789 8.015527 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809784 1.470284 9.276024 9.177971 25 C 4.912269 4.342232 7.250688 5.585236 5.076682 26 C 9.127132 9.158311 2.511244 10.494082 10.524986 27 C 8.141422 7.607232 2.482764 9.440178 8.975463 28 C 10.326670 10.156575 3.780618 11.685543 11.535634 29 C 9.462890 8.776588 3.762792 10.744844 10.134642 30 C 10.483242 9.991343 4.273867 11.805492 11.364380 31 C 11.829920 11.210462 5.702423 13.137644 12.573654 32 H 2.737812 3.858761 4.307634 3.969725 4.826256 33 H 4.140015 4.492557 3.631929 5.471890 5.749150 34 H 2.893266 4.122094 4.798430 4.169408 5.116615 35 H 4.551069 3.846279 4.098308 5.569260 4.994406 36 H 3.348170 3.009694 5.347770 4.130169 3.849000 37 H 4.528230 4.636795 4.296992 5.490222 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715134 4.803166 7.102576 4.405547 5.371471 43 H 7.581444 8.341015 2.220576 8.923357 9.593659 44 H 5.798575 4.892436 7.953250 6.368210 5.533496 45 H 9.240334 9.540990 2.745891 10.611608 10.883469 46 H 7.391784 6.661212 2.670874 8.643289 8.014874 47 H 11.250932 11.180290 4.655777 12.619522 12.558982 48 H 9.811058 8.868325 4.630101 11.037136 10.191577 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078020 8.854794 0.000000 24 C 7.823396 2.538618 9.812040 0.000000 25 C 2.090996 7.662956 5.632889 7.946818 0.000000 26 C 8.830241 3.025628 11.106184 1.403779 9.024803 27 C 8.032796 3.778118 9.783939 1.403216 7.807739 28 C 9.876290 4.409611 12.213751 2.425954 9.857728 29 C 9.167363 4.960032 11.019372 2.426836 8.751877 30 C 10.034420 5.219198 12.180149 2.803776 9.737804 31 C 11.263271 6.624126 13.451891 4.232350 10.817602 32 H 4.950270 4.211286 4.844332 5.688427 6.038176 33 H 3.198225 3.824900 6.132039 4.663765 3.871284 34 H 2.646806 4.614908 5.108097 6.065284 4.137732 35 H 6.410599 4.871277 5.727711 4.901457 6.527716 36 H 6.153629 5.781506 4.316256 6.398552 6.582295 37 H 7.009711 4.634058 5.932968 5.355667 7.593195 38 H 3.677150 5.671181 5.124530 5.635066 3.138957 39 H 4.687803 7.285980 3.372928 7.434841 4.276843 40 H 5.058139 8.515185 2.162733 9.989957 6.336338 41 H 5.779378 9.439993 2.145523 9.850651 5.539573 42 H 1.081145 6.945166 5.175761 8.213032 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471505 44 H 3.136743 8.480618 6.223375 8.508379 1.081491 45 H 8.948857 2.727890 11.342888 2.165832 9.369475 46 H 7.466637 4.044491 8.888281 2.147339 7.141109 47 H 10.706382 5.068264 13.198816 3.408811 10.746613 48 H 9.521992 5.902193 11.179446 3.409985 8.886685 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709002 5.019863 6.821913 6.254526 7.062781 34 H 7.066310 6.557708 8.293659 7.863554 8.651863 35 H 6.254991 4.669790 7.192699 5.859598 7.028245 36 H 7.706558 6.350953 8.763827 7.593410 8.719452 37 H 6.541207 5.516492 7.632891 6.771345 7.738069 38 H 6.935132 5.328724 7.797750 6.404020 7.570776 39 H 8.812858 7.053855 9.703383 8.130877 9.404697 40 H 11.149480 10.261817 12.389677 11.593929 12.599073 41 H 11.223928 9.516639 12.161609 10.598255 11.881841 42 H 9.152585 8.580138 10.278432 9.770416 10.565445 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583798 8.221507 10.304600 9.045155 10.061196 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382549 3.251915 0.000000 34 H 10.015025 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266254 4.749373 0.000000 36 H 9.998167 2.496840 4.716688 4.527049 1.776031 37 H 9.045717 2.473871 4.854807 4.877635 1.774132 38 H 8.740629 4.034337 2.600976 3.460924 3.492642 39 H 10.555171 4.319267 4.530194 4.581161 3.546195 40 H 13.957907 4.494146 6.149626 4.650796 6.438292 41 H 13.028268 5.806227 6.602099 6.116078 5.556468 42 H 11.840119 4.914942 3.580345 2.546722 6.846336 43 H 6.635011 5.143130 4.667259 5.397764 5.926845 44 H 11.044437 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868295 7.052330 6.736056 46 H 4.596569 5.573803 4.582338 6.085384 3.783633 47 H 2.676179 8.956406 7.685794 9.113598 8.221455 48 H 2.676178 8.048919 6.775325 8.409819 6.060323 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990161 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931382 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300573 42 H 6.420194 7.187042 4.508454 5.357793 4.701606 43 H 6.815402 5.592367 6.667642 8.347288 9.354825 44 H 7.266326 8.338925 3.662991 4.661170 7.154563 45 H 8.031578 6.781798 7.433671 9.307561 11.178277 46 H 5.501287 4.870195 4.465282 6.052560 9.516686 47 H 9.757909 8.562254 8.810780 10.753833 13.285717 48 H 7.826672 7.162485 6.520207 8.117442 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485520 7.610398 0.000000 44 H 5.807190 4.167815 9.291436 0.000000 45 H 11.654943 9.149035 2.249733 10.010213 0.000000 46 H 8.508126 8.074519 4.798809 7.531654 4.298448 47 H 13.207341 11.061456 4.700638 11.199039 2.451514 48 H 10.550394 10.211703 6.348172 9.065149 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119873899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000542 -0.000003155 -0.000002021 2 9 0.000000366 -0.000002345 -0.000000654 3 9 -0.000000014 0.000001437 -0.000000182 4 8 -0.000000197 0.000001462 0.000000615 5 7 0.000000148 -0.000001041 0.000002764 6 7 -0.000000019 -0.000000247 -0.000001418 7 7 -0.000000197 0.000000666 0.000003561 8 7 -0.000000028 -0.000001100 0.000005283 9 7 -0.000000413 0.000002382 0.000000035 10 6 0.000000112 0.000000127 -0.000000006 11 6 0.000000144 -0.000000427 -0.000001682 12 6 0.000000171 -0.000001512 0.000001340 13 6 0.000000136 0.000000450 0.000000175 14 6 -0.000000015 0.000001125 -0.000002836 15 6 0.000000289 -0.000000998 -0.000001751 16 6 -0.000000105 -0.000000831 -0.000000403 17 6 -0.000000436 0.000002014 0.000000070 18 6 0.000000097 -0.000001258 -0.000001436 19 6 0.000000000 -0.000000470 -0.000000644 20 6 -0.000000333 0.000002318 0.000000358 21 6 -0.000000276 -0.000001691 0.000004025 22 6 0.000000346 -0.000002800 -0.000001794 23 6 -0.000000145 0.000001073 -0.000000099 24 6 0.000000039 -0.000000441 -0.000001207 25 6 -0.000000091 -0.000000046 0.000005152 26 6 0.000000325 -0.000001337 -0.000001197 27 6 -0.000000107 0.000001243 -0.000000825 28 6 0.000000175 -0.000000576 -0.000001046 29 6 -0.000000199 0.000001965 -0.000000468 30 6 -0.000000290 0.000000978 -0.000000467 31 6 0.000000096 0.000001932 -0.000000418 32 1 0.000000196 -0.000001358 -0.000002114 33 1 0.000000145 -0.000001493 0.000001427 34 1 0.000000233 -0.000002534 0.000000946 35 1 -0.000000157 0.000002073 -0.000002442 36 1 -0.000000106 0.000001571 -0.000002920 37 1 0.000000069 0.000000728 -0.000004097 38 1 -0.000000278 0.000001557 0.000001847 39 1 -0.000000353 0.000002963 0.000000652 40 1 0.000000244 -0.000001450 -0.000000833 41 1 -0.000000423 0.000003571 0.000000566 42 1 0.000000226 -0.000003089 0.000003481 43 1 0.000000533 -0.000003804 -0.000002014 44 1 -0.000000376 0.000001170 0.000006115 45 1 0.000000350 -0.000002624 -0.000001585 46 1 -0.000000233 0.000001898 -0.000000647 47 1 0.000000186 -0.000001310 -0.000001099 48 1 -0.000000377 0.000003236 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006115 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000061 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.18D-11 DEPred=-2.89D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.53464002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11905 0.88095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 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2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 -0.00000 0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 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Maximum Force 0.000000 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=-2.816482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714676 2.562752 2 9 0 -3.569173 -1.142508 1.732026 3 9 0 -7.010383 -1.112127 -1.438028 4 8 0 -0.873536 0.290056 -1.258584 5 7 0 -2.130549 2.040721 0.730546 6 7 0 1.550234 -1.017784 0.229939 7 7 0 -1.823199 2.743061 -0.382397 8 7 0 -3.484572 3.761608 0.750839 9 7 0 8.660752 0.930131 -1.670600 10 6 0 -1.561270 -0.209897 -0.138846 11 6 0 -0.886743 -1.562351 0.256221 12 6 0 -1.438024 0.801598 1.025499 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805338 -2.513839 -0.940645 15 6 0 0.478389 -1.383434 0.866267 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519365 -0.242654 -1.770085 18 6 0 2.652130 -0.968647 1.055298 19 6 0 -5.304183 -1.134725 0.170919 20 6 0 -4.851021 -0.456750 -2.113536 21 6 0 -3.121964 2.659734 1.390060 22 6 0 2.404189 -1.316180 2.361071 23 6 0 -5.722445 -0.899761 -1.130605 24 6 0 3.948814 -0.565556 0.491505 25 6 0 -2.665494 3.762673 -0.326746 26 6 0 5.113881 -0.523065 1.273432 27 6 0 4.033626 -0.211651 -0.863696 28 6 0 6.325796 -0.139677 0.723542 29 6 0 5.240596 0.173369 -1.425478 30 6 0 6.396677 0.211802 -0.633145 31 6 0 7.644514 0.607697 -1.204982 32 1 0 -1.527092 -2.012026 1.021012 33 1 0 -0.380014 1.026581 1.182301 34 1 0 -1.859185 0.401373 1.947534 35 1 0 -0.152174 -2.100699 -1.710649 36 1 0 -1.796861 -2.678083 -1.370180 37 1 0 -0.403989 -3.479854 -0.623420 38 1 0 -1.072147 1.245333 -1.315333 39 1 0 -2.815612 0.095420 -2.522217 40 1 0 -5.989094 -1.482399 0.935030 41 1 0 -5.210908 -0.286364 -3.121922 42 1 0 -3.535367 2.283109 2.315332 43 1 0 3.087301 -1.361173 3.197145 44 1 0 -2.679781 4.528951 -1.089790 45 1 0 5.081111 -0.792664 2.323759 46 1 0 3.135076 -0.242919 -1.469311 47 1 0 7.219521 -0.111037 1.337602 48 1 0 5.294176 0.445109 -2.474394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076026 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130624 4.811779 7 N 5.930790 4.755719 6.548565 2.772507 1.351440 8 N 7.156591 5.002023 6.401233 4.786121 2.189804 9 N 9.352697 12.862533 15.805360 9.564628 11.110855 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081973 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980051 4.400989 5.660015 19 C 6.536681 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140562 5.872924 23 C 7.497773 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641459 11.141178 5.200956 6.618797 25 C 7.072922 5.395923 6.623948 4.017275 2.090252 26 C 4.702432 8.717192 12.437716 6.551445 7.703862 27 C 4.977163 8.087449 11.095533 4.948524 6.753654 28 C 6.077530 9.996655 13.545173 7.479564 8.732923 29 C 6.294673 9.450576 12.318244 6.117522 7.903747 30 C 6.767082 10.331813 13.496292 7.297486 8.827128 31 C 8.191656 11.723310 14.757307 8.524139 10.067357 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416387 2.313886 6.347248 3.356052 2.059650 35 H 4.384923 4.944292 6.934452 2.537802 5.198534 36 H 4.784362 3.888800 5.444046 3.110440 5.176052 37 H 3.821340 4.585816 7.064996 3.851770 5.940621 38 H 5.208338 4.606877 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851490 40 H 6.938205 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866900 3.475089 6.139306 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186138 6.699474 44 H 8.006089 6.396805 7.120193 4.610774 3.131544 45 H 4.433167 8.677554 12.667175 7.033014 7.910400 46 H 4.909701 7.483634 10.182674 4.049376 6.146641 47 H 6.775565 10.845064 14.532601 8.508739 9.613656 48 H 7.118542 9.938483 12.445932 6.288315 8.242825 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613534 10.717248 12.703917 0.000000 10 C 3.235759 2.974539 4.501497 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587861 2.428952 3.609079 10.453265 1.547258 13 C 4.676124 3.424841 4.416672 11.841366 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525187 4.317743 4.702918 12.939637 2.577686 17 C 5.504703 3.703666 4.731847 12.236853 2.548755 18 C 1.377609 5.989350 7.754167 6.865816 4.444594 19 C 6.855668 5.240289 5.255603 14.236370 3.867901 20 C 6.839787 4.733216 5.278861 13.589983 3.844840 21 C 6.058007 2.198941 1.324467 12.295998 3.606674 22 C 2.315168 6.471079 7.940672 7.774630 4.816462 23 C 7.399788 5.388328 5.502387 14.509185 4.332998 24 C 2.454815 6.710200 8.605046 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752152 4.127460 26 C 3.746092 7.844261 9.621066 4.833156 6.830098 27 C 2.830747 6.577566 8.655449 4.833741 5.641655 28 C 4.880646 8.714321 10.557655 3.511186 7.934384 29 C 4.216400 7.588711 9.681960 3.511445 6.933087 30 C 5.073935 8.604448 10.590355 2.591977 7.984428 31 C 6.468496 9.740329 11.731536 1.163402 9.303309 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968548 2.734478 4.159905 9.480706 2.160943 34 H 4.072871 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178470 9.319614 2.833946 36 H 4.064482 5.510464 6.986896 11.066668 2.768327 37 H 3.257145 6.387246 7.988576 10.134795 3.502390 38 H 3.792947 1.917716 4.052221 9.744480 1.934181 39 H 5.279602 3.545943 4.959973 11.538151 2.710545 40 H 7.586466 6.078223 5.814306 15.074070 4.730549 41 H 7.581753 5.306504 5.862132 14.000327 4.714281 42 H 6.411559 3.228129 2.153177 12.902074 4.016855 43 H 3.359286 7.332862 8.684284 7.746507 5.836393 44 H 7.099365 2.103221 2.150446 11.912033 4.961052 45 H 4.111187 8.215481 9.827837 5.633539 7.108112 46 H 2.449407 5.889138 8.048915 5.652403 4.881280 47 H 5.847215 9.637171 11.398213 3.494347 8.904603 48 H 4.844644 7.766213 9.923089 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583214 7.054537 5.333744 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689070 8.337983 6.625894 4.732209 27 C 5.223853 5.876622 7.086705 5.359251 4.123780 28 C 7.366349 7.826498 9.445895 7.698002 5.979922 29 C 6.586737 7.141843 8.356898 6.633963 5.509478 30 C 7.548960 8.030038 9.459899 7.706666 6.310242 31 C 8.923372 9.354418 10.760410 9.011873 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465545 7.199423 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362579 6.835661 8.595074 6.947594 4.863984 46 H 4.570928 5.313034 6.256332 4.578584 3.716677 47 H 8.305854 8.711107 10.422615 8.681142 6.876337 48 H 7.049107 7.595975 8.616041 6.950671 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309095 6.827692 4.543820 4.997729 22 C 6.662660 7.301191 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925220 7.809786 1.470284 9.276027 9.177972 25 C 4.912269 4.342230 7.250693 5.585236 5.076680 26 C 9.127129 9.158305 2.511244 10.494080 10.524980 27 C 8.141437 7.607245 2.482764 9.440190 8.975474 28 C 10.326670 10.156572 3.780618 11.685543 11.535630 29 C 9.462906 8.776602 3.762793 10.744857 10.134653 30 C 10.483251 9.991349 4.273867 11.805498 11.364384 31 C 11.829929 11.210469 5.702423 13.137652 12.573659 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749149 34 H 2.893266 4.122094 4.798438 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528227 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220675 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803162 7.102585 4.405543 5.371466 43 H 7.581444 8.341012 2.220576 8.923358 9.593657 44 H 5.798575 4.892434 7.953255 6.368210 5.533494 45 H 9.240323 9.540977 2.745890 10.611600 10.883458 46 H 7.391807 6.661235 2.670874 8.643308 8.014892 47 H 11.250928 11.180282 4.655777 12.619519 12.558975 48 H 9.811079 8.868346 4.630101 11.037154 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823414 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632888 7.946834 0.000000 26 C 8.830230 3.025627 11.106180 1.403779 9.024787 27 C 8.032854 3.778118 9.783949 1.403216 7.807802 28 C 9.876291 4.409610 12.213750 2.425955 9.857724 29 C 9.167425 4.960032 11.019383 2.426837 8.751946 30 C 10.034454 5.219198 12.180154 2.803776 9.737839 31 C 11.263310 6.624126 13.451897 4.232350 10.817644 32 H 4.950268 4.211286 4.844334 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663781 3.871284 34 H 2.646806 4.614906 5.108097 6.065297 4.137732 35 H 6.410598 4.871280 5.727706 4.901454 6.527717 36 H 6.153626 5.781508 4.316252 6.398549 6.582296 37 H 7.009710 4.634062 5.932966 5.355659 7.593195 38 H 3.677150 5.671173 5.124531 5.635072 3.138958 39 H 4.687800 7.285976 3.372928 7.434842 4.276841 40 H 5.058136 8.515187 2.162733 9.989961 6.336337 41 H 5.779373 9.439991 2.145523 9.850650 5.539571 42 H 1.081145 6.945163 5.175756 8.213051 3.150613 43 H 7.615000 1.080595 9.826186 2.948846 8.471496 44 H 3.136743 8.480610 6.223374 8.508394 1.081491 45 H 8.948815 2.727888 11.342879 2.165832 9.369426 46 H 7.466723 4.044492 8.888298 2.147339 7.141206 47 H 10.706365 5.068262 13.198811 3.408811 10.746590 48 H 9.522079 5.902193 11.179462 3.409985 8.886786 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708992 5.019915 6.821913 6.254577 7.062808 34 H 7.066304 6.557747 8.293661 7.863593 8.651885 35 H 6.254998 4.669771 7.192704 5.859580 7.028238 36 H 7.706565 6.350937 8.763831 7.593394 8.719446 37 H 6.541218 5.516458 7.632895 6.771312 7.738054 38 H 6.935119 5.328761 7.797744 6.404058 7.570793 39 H 8.812851 7.053868 9.703379 8.130891 9.404702 40 H 11.149479 10.261829 12.389678 11.593942 12.599080 41 H 11.223922 9.516648 12.161605 10.598264 11.881844 42 H 9.152576 8.580192 10.278434 9.770475 10.565478 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583780 8.221573 10.304595 9.045228 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382579 3.251913 0.000000 34 H 10.015050 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527048 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740649 4.034336 2.600976 3.460924 3.492643 39 H 10.555178 4.319270 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438287 41 H 13.028272 5.806230 6.602098 6.116078 5.556464 42 H 11.840158 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667251 5.397761 5.926849 44 H 11.044481 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868259 7.052303 6.736073 46 H 4.596569 5.573802 4.582416 6.085441 3.783597 47 H 2.676179 8.956408 7.685780 9.113588 8.221465 48 H 2.676178 8.048918 6.775393 8.409871 6.060295 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420189 7.187040 4.508454 5.357790 4.701602 43 H 6.815405 5.592372 6.667633 8.347284 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154563 45 H 8.031593 6.781827 7.433640 9.307546 11.178270 46 H 5.501260 4.870139 4.465348 6.052584 9.516703 47 H 9.757918 8.562268 8.810764 10.753824 13.285714 48 H 7.826648 7.162438 6.520265 8.117465 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807187 4.167815 9.291426 0.000000 45 H 11.654932 9.148996 2.249729 10.010162 0.000000 46 H 8.508141 8.074599 4.798811 7.531756 4.298448 47 H 13.207334 11.061442 4.700636 11.199013 2.451514 48 H 10.550409 10.211784 6.348173 9.065257 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115603589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000451 -0.000003146 -0.000002085 2 9 0.000000295 -0.000002316 -0.000000799 3 9 -0.000000191 0.000001408 -0.000000220 4 8 -0.000000205 0.000001502 0.000000609 5 7 0.000000027 -0.000001044 0.000002916 6 7 0.000000111 -0.000000230 -0.000001343 7 7 -0.000000198 0.000000273 0.000003857 8 7 -0.000000069 -0.000001049 0.000005192 9 7 -0.000000290 0.000002442 -0.000000025 10 6 -0.000000046 0.000000090 0.000000084 11 6 0.000000119 -0.000000389 -0.000001658 12 6 0.000000083 -0.000001281 0.000001306 13 6 -0.000000088 0.000000400 -0.000000001 14 6 -0.000000029 0.000001090 -0.000002854 15 6 0.000000170 -0.000001071 -0.000001676 16 6 0.000000184 -0.000000768 -0.000000403 17 6 -0.000000231 0.000001981 0.000000377 18 6 0.000000246 -0.000001187 -0.000001477 19 6 0.000000085 -0.000000490 -0.000000462 20 6 -0.000000261 0.000002357 0.000000252 21 6 0.000000176 -0.000001943 0.000003802 22 6 0.000000425 -0.000002801 -0.000001904 23 6 -0.000000134 0.000001096 -0.000000155 24 6 0.000000105 -0.000000447 -0.000001150 25 6 -0.000000291 0.000000312 0.000005165 26 6 0.000000136 -0.000001362 -0.000001325 27 6 -0.000000151 0.000001205 -0.000000647 28 6 0.000000095 -0.000000657 -0.000000892 29 6 -0.000000312 0.000001985 -0.000000510 30 6 -0.000000120 0.000001044 -0.000000546 31 6 -0.000000102 0.000001848 -0.000000322 32 1 0.000000245 -0.000001350 -0.000002136 33 1 0.000000126 -0.000001507 0.000001434 34 1 0.000000276 -0.000002509 0.000000880 35 1 -0.000000152 0.000002073 -0.000002449 36 1 -0.000000077 0.000001575 -0.000002911 37 1 0.000000072 0.000000719 -0.000004102 38 1 -0.000000249 0.000001522 0.000001801 39 1 -0.000000389 0.000002941 0.000000652 40 1 0.000000197 -0.000001458 -0.000000816 41 1 -0.000000457 0.000003565 0.000000537 42 1 0.000000218 -0.000003042 0.000003467 43 1 0.000000531 -0.000003810 -0.000002019 44 1 -0.000000373 0.000001184 0.000006082 45 1 0.000000389 -0.000002652 -0.000001633 46 1 -0.000000196 0.000001946 -0.000000656 47 1 0.000000226 -0.000001336 -0.000001102 48 1 -0.000000374 0.000003286 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000025 Search for a local minimum. Step number 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= -2.96D-11 DEPred=-2.82D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.05525638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66430 0.33570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.052731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714669 2.562757 2 9 0 -3.569175 -1.142509 1.732026 3 9 0 -7.010381 -1.112133 -1.438033 4 8 0 -0.873535 0.290056 -1.258581 5 7 0 -2.130552 2.040722 0.730545 6 7 0 1.550234 -1.017783 0.229942 7 7 0 -1.823199 2.743062 -0.382398 8 7 0 -3.484575 3.761608 0.750833 9 7 0 8.660751 0.930128 -1.670605 10 6 0 -1.561270 -0.209896 -0.138843 11 6 0 -0.886742 -1.562349 0.256225 12 6 0 -1.438026 0.801600 1.025500 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940639 15 6 0 0.478389 -1.383431 0.866271 16 6 0 -3.968976 -0.907369 0.461946 17 6 0 -3.519363 -0.242655 -1.770085 18 6 0 2.652130 -0.968645 1.055300 19 6 0 -5.304183 -1.134727 0.170917 20 6 0 -4.851018 -0.456753 -2.113538 21 6 0 -3.121969 2.659735 1.390056 22 6 0 2.404190 -1.316174 2.361074 23 6 0 -5.722443 -0.899764 -1.130608 24 6 0 3.948815 -0.565556 0.491506 25 6 0 -2.665494 3.762673 -0.326750 26 6 0 5.113885 -0.523082 1.273427 27 6 0 4.033622 -0.211635 -0.863692 28 6 0 6.325800 -0.139695 0.723536 29 6 0 5.240591 0.173384 -1.425475 30 6 0 6.396677 0.211801 -0.633148 31 6 0 7.644513 0.607695 -1.204986 32 1 0 -1.527092 -2.012024 1.021017 33 1 0 -0.380017 1.026584 1.182304 34 1 0 -1.859190 0.401375 1.947535 35 1 0 -0.152174 -2.100700 -1.710644 36 1 0 -1.796860 -2.678085 -1.370173 37 1 0 -0.403987 -3.479853 -0.623412 38 1 0 -1.072146 1.245333 -1.315331 39 1 0 -2.815609 0.095419 -2.522217 40 1 0 -5.989094 -1.482402 0.935026 41 1 0 -5.210904 -0.286368 -3.121924 42 1 0 -3.535374 2.283111 2.315326 43 1 0 3.087302 -1.361165 3.197148 44 1 0 -2.679780 4.528951 -1.089794 45 1 0 5.081119 -0.792695 2.323751 46 1 0 3.135069 -0.242890 -1.469303 47 1 0 7.219529 -0.111068 1.337592 48 1 0 5.294168 0.445137 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076026 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130623 4.811781 7 N 5.930788 4.755721 6.548568 2.772507 1.351440 8 N 7.156591 5.002025 6.401233 4.786120 2.189804 9 N 9.352698 12.862535 15.805356 9.564626 11.110858 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980051 4.400988 5.660018 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141177 5.200955 6.618800 25 C 7.072921 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437718 6.551448 7.703874 27 C 4.977163 8.087447 11.095529 4.948517 6.753647 28 C 6.077530 9.996660 13.545174 7.479566 8.732935 29 C 6.294672 9.450575 12.318239 6.117516 7.903741 30 C 6.767082 10.331815 13.496290 7.297484 8.827131 31 C 8.191656 11.723312 14.757304 8.524137 10.067360 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271145 3.895880 7.443252 2.596912 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944290 6.934449 2.537802 5.198534 36 H 4.784363 3.888796 5.444043 3.110442 5.176051 37 H 3.821341 4.585813 7.064994 3.851770 5.940621 38 H 5.208336 4.606878 6.390253 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475090 6.139304 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186136 6.699474 44 H 8.006087 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677562 12.667179 7.033019 7.910420 46 H 4.909700 7.483629 10.182667 4.049363 6.146623 47 H 6.775565 10.845071 14.532603 8.508743 9.613673 48 H 7.118542 9.938480 12.445924 6.288306 8.242812 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613534 10.717248 12.703920 0.000000 10 C 3.235760 2.974539 4.501497 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587864 2.428952 3.609079 10.453268 1.547258 13 C 4.676124 3.424842 4.416671 11.841365 1.535096 14 C 3.026080 5.383557 7.029981 10.099534 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317745 4.702919 12.939636 2.577686 17 C 5.504702 3.703667 4.731845 12.236850 2.548755 18 C 1.377609 5.989350 7.754170 6.865816 4.444595 19 C 6.855668 5.240292 5.255604 14.236369 3.867901 20 C 6.839786 4.733218 5.278859 13.589979 3.844840 21 C 6.058010 2.198941 1.324467 12.296003 3.606674 22 C 2.315168 6.471078 7.940674 7.774630 4.816463 23 C 7.399787 5.388330 5.502387 14.509182 4.332998 24 C 2.454815 6.710201 8.605050 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752152 4.127460 26 C 3.746092 7.844271 9.621081 4.833157 6.830102 27 C 2.830747 6.577555 8.655440 4.833741 5.641651 28 C 4.880646 8.714330 10.557669 3.511186 7.934387 29 C 4.216399 7.588701 9.681952 3.511445 6.933083 30 C 5.073935 8.604448 10.590358 2.591977 7.984428 31 C 6.468496 9.740329 11.731539 1.163402 9.303309 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480711 2.160943 34 H 4.072874 3.303541 3.919839 11.137310 2.194398 35 H 2.799424 5.293259 7.178470 9.319612 2.833946 36 H 4.064482 5.510465 6.986895 11.066666 2.768327 37 H 3.257144 6.387247 7.988575 10.134793 3.502390 38 H 3.792945 1.917716 4.052220 9.744478 1.934181 39 H 5.279601 3.545943 4.959971 11.538147 2.710545 40 H 7.586467 6.078226 5.814308 15.074070 4.730549 41 H 7.581752 5.306505 5.862130 14.000322 4.714281 42 H 6.411563 3.228129 2.153178 12.902081 4.016854 43 H 3.359285 7.332860 8.684286 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912032 4.961053 45 H 4.111186 8.215499 9.827862 5.633539 7.108119 46 H 2.449407 5.889116 8.048894 5.652403 4.881271 47 H 5.847215 9.637186 11.398235 3.494347 8.904609 48 H 4.844644 7.766195 9.923072 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583218 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689081 8.337986 6.625889 4.732209 27 C 5.223852 5.876617 7.086700 5.359253 4.123780 28 C 7.366349 7.826507 9.445897 7.697997 5.979922 29 C 6.586737 7.141839 8.356893 6.633965 5.509478 30 C 7.548960 8.030041 9.459899 7.706665 6.310242 31 C 8.923371 9.354421 10.760409 9.011872 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835678 8.595080 6.947586 4.863984 46 H 4.570928 5.313022 6.256323 4.578591 3.716676 47 H 8.305853 8.711121 10.422619 8.681136 6.876337 48 H 7.049106 7.595967 8.616035 6.950675 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309092 6.827696 4.543820 4.997727 22 C 6.662661 7.301191 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177970 25 C 4.912271 4.342230 7.250694 5.585238 5.076681 26 C 9.127133 9.158307 2.511244 10.494083 10.524981 27 C 8.141434 7.607239 2.482764 9.440186 8.975468 28 C 10.326673 10.156573 3.780619 11.685546 11.535631 29 C 9.462902 8.776596 3.762792 10.744854 10.134647 30 C 10.483251 9.991346 4.273867 11.805498 11.364381 31 C 11.829929 11.210467 5.702423 13.137651 12.573656 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899962 4.938808 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803159 7.102591 4.405541 5.371462 43 H 7.581446 8.341012 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953254 6.368213 5.533496 45 H 9.240330 9.540981 2.745890 10.611606 10.883462 46 H 7.391800 6.661226 2.670874 8.643301 8.014883 47 H 11.250933 11.180285 4.655777 12.619523 12.558977 48 H 9.811074 8.868338 4.630101 11.037148 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823418 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632890 7.946835 0.000000 26 C 8.830245 3.025628 11.106182 1.403779 9.024800 27 C 8.032847 3.778118 9.783944 1.403216 7.807790 28 C 9.876305 4.409610 12.213751 2.425955 9.857735 29 C 9.167419 4.960032 11.019379 2.426836 8.751935 30 C 10.034459 5.219198 12.180152 2.803776 9.737840 31 C 11.263315 6.624126 13.451895 4.232351 10.817645 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663785 3.871284 34 H 2.646806 4.614910 5.108097 6.065302 4.137732 35 H 6.410598 4.871279 5.727703 4.901453 6.527717 36 H 6.153625 5.781508 4.316250 6.398547 6.582296 37 H 7.009709 4.634062 5.932965 5.355657 7.593195 38 H 3.677149 5.671171 5.124532 5.635070 3.138957 39 H 4.687798 7.285975 3.372928 7.434840 4.276840 40 H 5.058137 8.515190 2.162733 9.989962 6.336340 41 H 5.779371 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945169 5.175753 8.213057 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471495 44 H 3.136743 8.480609 6.223377 8.508394 1.081491 45 H 8.948839 2.727888 11.342883 2.165832 9.369448 46 H 7.466705 4.044491 8.888290 2.147339 7.141183 47 H 10.706385 5.068263 13.198813 3.408811 10.746608 48 H 9.522066 5.902193 11.179455 3.409985 8.886766 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709004 5.019910 6.821924 6.254574 7.062812 34 H 7.066316 6.557744 8.293671 7.863591 8.651890 35 H 6.254993 4.669774 7.192699 5.859582 7.028237 36 H 7.706560 6.350939 8.763827 7.593396 8.719444 37 H 6.541209 5.516463 7.632887 6.771316 7.738051 38 H 6.935124 5.328752 7.797748 6.404050 7.570791 39 H 8.812851 7.053861 9.703378 8.130885 9.404698 40 H 11.149483 10.261826 12.389681 11.593939 12.599080 41 H 11.223922 9.516641 12.161604 10.598258 11.881840 42 H 9.152593 8.580188 10.278450 9.770471 10.565485 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221559 10.304605 9.045215 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382583 3.251912 0.000000 34 H 10.015055 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854808 4.877635 1.774132 38 H 8.740647 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319271 4.530194 4.581160 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438284 41 H 13.028268 5.806232 6.602098 6.116077 5.556462 42 H 11.840165 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397764 5.926848 44 H 11.044480 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844876 5.868277 7.052321 6.736065 46 H 4.596569 5.573802 4.582402 6.085431 3.783605 47 H 2.676179 8.956407 7.685796 9.113603 8.221458 48 H 2.676178 8.048918 6.775385 8.409866 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187039 4.508453 5.357787 4.701601 43 H 6.815405 5.592372 6.667630 8.347283 9.354831 44 H 7.266329 8.338926 3.662991 4.661168 7.154567 45 H 8.031586 6.781813 7.433649 9.307549 11.178277 46 H 5.501266 4.870152 4.465330 6.052574 9.516697 47 H 9.757912 8.562257 8.810771 10.753825 13.285719 48 H 7.826652 7.162446 6.520251 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610400 0.000000 44 H 5.807189 4.167815 9.291424 0.000000 45 H 11.654934 9.149022 2.249730 10.010182 0.000000 46 H 8.508132 8.074584 4.798810 7.531730 4.298448 47 H 13.207334 11.061465 4.700637 11.199031 2.451514 48 H 10.550400 10.211774 6.348173 9.065234 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115173580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3387 3172. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003132 -0.000002124 2 9 0.000000309 -0.000002321 -0.000000754 3 9 -0.000000163 0.000001412 -0.000000212 4 8 -0.000000202 0.000001470 0.000000596 5 7 0.000000017 -0.000000989 0.000002936 6 7 0.000000059 -0.000000241 -0.000001365 7 7 -0.000000208 0.000000396 0.000003726 8 7 -0.000000076 -0.000001118 0.000005275 9 7 -0.000000299 0.000002435 -0.000000023 10 6 -0.000000005 0.000000044 0.000000101 11 6 0.000000098 -0.000000366 -0.000001683 12 6 0.000000122 -0.000001384 0.000001325 13 6 -0.000000035 0.000000431 -0.000000016 14 6 -0.000000021 0.000001093 -0.000002857 15 6 0.000000211 -0.000001074 -0.000001645 16 6 0.000000081 -0.000000790 -0.000000394 17 6 -0.000000250 0.000001987 0.000000335 18 6 0.000000164 -0.000001199 -0.000001468 19 6 0.000000075 -0.000000481 -0.000000510 20 6 -0.000000318 0.000002339 0.000000283 21 6 0.000000047 -0.000001891 0.000003891 22 6 0.000000410 -0.000002830 -0.000001833 23 6 -0.000000104 0.000001104 -0.000000137 24 6 0.000000098 -0.000000441 -0.000001169 25 6 -0.000000174 0.000000210 0.000005119 26 6 0.000000267 -0.000001341 -0.000001274 27 6 -0.000000087 0.000001248 -0.000000809 28 6 0.000000124 -0.000000588 -0.000001079 29 6 -0.000000141 0.000001971 -0.000000398 30 6 -0.000000106 0.000001060 -0.000000587 31 6 -0.000000303 0.000001786 -0.000000225 32 1 0.000000249 -0.000001354 -0.000002133 33 1 0.000000122 -0.000001488 0.000001435 34 1 0.000000265 -0.000002504 0.000000890 35 1 -0.000000157 0.000002071 -0.000002444 36 1 -0.000000079 0.000001575 -0.000002910 37 1 0.000000069 0.000000724 -0.000004105 38 1 -0.000000256 0.000001555 0.000001800 39 1 -0.000000376 0.000002942 0.000000649 40 1 0.000000211 -0.000001456 -0.000000819 41 1 -0.000000447 0.000003570 0.000000534 42 1 0.000000241 -0.000003031 0.000003439 43 1 0.000000541 -0.000003811 -0.000002007 44 1 -0.000000381 0.000001197 0.000006078 45 1 0.000000380 -0.000002641 -0.000001595 46 1 -0.000000215 0.000001924 -0.000000643 47 1 0.000000185 -0.000001330 -0.000001086 48 1 -0.000000400 0.000003259 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 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 0.000000015 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= -3.96D-11 DEPred=-4.05D-12 R= 9.76D+00 Trust test= 9.76D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.93349328D-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: 0.78190 0.21810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 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A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 -0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 -0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 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-3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98850 -0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 -0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 -0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 -0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 -0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 0.00000 0.00000 -2.01286 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 -0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 D64 -1.24511 -0.00000 0.00000 0.00000 0.00000 -1.24511 D65 -2.17215 -0.00000 0.00000 0.00000 0.00000 -2.17214 D66 0.93812 0.00000 0.00000 0.00000 0.00000 0.93812 D67 -0.10991 -0.00000 0.00000 0.00000 0.00000 -0.10991 D68 3.00035 0.00000 0.00000 0.00000 0.00000 3.00035 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11766 -0.00000 -0.00000 -0.00000 -0.00000 -3.11767 D90 0.02428 -0.00000 -0.00000 -0.00000 -0.00000 0.02428 D91 0.02306 -0.00000 -0.00000 -0.00000 -0.00000 0.02306 D92 -3.11818 -0.00000 -0.00000 -0.00000 -0.00000 -3.11818 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.483522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714674 2.562755 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010382 -1.112130 -1.438029 4 8 0 -0.873536 0.290055 -1.258583 5 7 0 -2.130549 2.040721 0.730544 6 7 0 1.550233 -1.017784 0.229941 7 7 0 -1.823198 2.743060 -0.382400 8 7 0 -3.484571 3.761609 0.750834 9 7 0 8.660750 0.930134 -1.670602 10 6 0 -1.561270 -0.209897 -0.138845 11 6 0 -0.886743 -1.562351 0.256224 12 6 0 -1.438024 0.801599 1.025499 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805338 -2.513840 -0.940641 15 6 0 0.478389 -1.383433 0.866270 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519364 -0.242656 -1.770085 18 6 0 2.652130 -0.968647 1.055299 19 6 0 -5.304183 -1.134725 0.170919 20 6 0 -4.851019 -0.456753 -2.113537 21 6 0 -3.121965 2.659735 1.390056 22 6 0 2.404189 -1.316178 2.361073 23 6 0 -5.722444 -0.899762 -1.130606 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665492 3.762673 -0.326751 26 6 0 5.113884 -0.523078 1.273429 27 6 0 4.033623 -0.211637 -0.863693 28 6 0 6.325798 -0.139689 0.723538 29 6 0 5.240591 0.173383 -1.425475 30 6 0 6.396676 0.211803 -0.633146 31 6 0 7.644512 0.607699 -1.204984 32 1 0 -1.527093 -2.012025 1.021016 33 1 0 -0.380014 1.026582 1.182302 34 1 0 -1.859187 0.401375 1.947534 35 1 0 -0.152175 -2.100702 -1.710645 36 1 0 -1.796861 -2.678086 -1.370175 37 1 0 -0.403989 -3.479855 -0.623415 38 1 0 -1.072146 1.245331 -1.315333 39 1 0 -2.815610 0.095418 -2.522217 40 1 0 -5.989094 -1.482399 0.935029 41 1 0 -5.210906 -0.286368 -3.121923 42 1 0 -3.535368 2.283112 2.315328 43 1 0 3.087302 -1.361170 3.197146 44 1 0 -2.679779 4.528950 -1.089795 45 1 0 5.081117 -0.792689 2.323753 46 1 0 3.135070 -0.242896 -1.469304 47 1 0 7.219526 -0.111060 1.337595 48 1 0 5.294169 0.445134 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076027 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130623 4.811779 7 N 5.930790 4.755719 6.548566 2.772507 1.351440 8 N 7.156592 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862533 15.805357 9.564626 11.110853 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660016 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618797 25 C 7.072922 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437717 6.551447 7.703869 27 C 4.977163 8.087447 11.095530 4.948518 6.753645 28 C 6.077530 9.996658 13.545173 7.479565 8.732929 29 C 6.294673 9.450574 12.318241 6.117517 7.903739 30 C 6.767082 10.331814 13.496290 7.297484 8.827127 31 C 8.191656 11.723311 14.757305 8.524137 10.067356 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888798 5.444045 3.110440 5.176052 37 H 3.821340 4.585815 7.064995 3.851770 5.940621 38 H 5.208338 4.606878 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186138 6.699475 44 H 8.006089 6.396806 7.120195 4.610774 3.131544 45 H 4.433168 8.677560 12.667178 7.033018 7.910414 46 H 4.909700 7.483629 10.182669 4.049365 6.146624 47 H 6.775565 10.845068 14.532602 8.508741 9.613667 48 H 7.118542 9.938479 12.445926 6.288307 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613534 10.717245 12.703914 0.000000 10 C 3.235759 2.974539 4.501497 10.398829 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587861 2.428952 3.609079 10.453264 1.547258 13 C 4.676123 3.424841 4.416672 11.841364 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702919 12.939636 2.577686 17 C 5.504702 3.703667 4.731847 12.236850 2.548755 18 C 1.377609 5.989350 7.754168 6.865816 4.444594 19 C 6.855668 5.240290 5.255604 14.236369 3.867901 20 C 6.839787 4.733217 5.278861 13.589980 3.844840 21 C 6.058008 2.198941 1.324467 12.295997 3.606674 22 C 2.315168 6.471079 7.940673 7.774630 4.816463 23 C 7.399787 5.388329 5.502387 14.509182 4.332998 24 C 2.454815 6.710199 8.605046 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844268 9.621075 4.833157 6.830101 27 C 2.830747 6.577555 8.655439 4.833741 5.641651 28 C 4.880646 8.714327 10.557662 3.511186 7.934386 29 C 4.216399 7.588700 9.681950 3.511445 6.933083 30 C 5.073935 8.604445 10.590353 2.591977 7.984427 31 C 6.468496 9.740326 11.731533 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968548 2.734478 4.159905 9.480706 2.160943 34 H 4.072872 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178470 9.319614 2.833946 36 H 4.064482 5.510464 6.986895 11.066668 2.768327 37 H 3.257145 6.387247 7.988576 10.134796 3.502390 38 H 3.792946 1.917716 4.052221 9.744477 1.934181 39 H 5.279601 3.545943 4.959973 11.538148 2.710545 40 H 7.586466 6.078224 5.814308 15.074069 4.730549 41 H 7.581752 5.306504 5.862132 14.000323 4.714281 42 H 6.411560 3.228129 2.153178 12.902073 4.016855 43 H 3.359286 7.332862 8.684286 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912028 4.961052 45 H 4.111186 8.215494 9.827854 5.633539 7.108117 46 H 2.449407 5.889118 8.048895 5.652403 4.881272 47 H 5.847215 9.637180 11.398226 3.494347 8.904607 48 H 4.844644 7.766195 9.923071 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585995 6.197328 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583215 7.054537 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689076 8.337985 6.625891 4.732209 27 C 5.223852 5.876616 7.086701 5.359254 4.123780 28 C 7.366349 7.826503 9.445896 7.697999 5.979922 29 C 6.586737 7.141837 8.356894 6.633966 5.509478 30 C 7.548960 8.030037 9.459898 7.706666 6.310242 31 C 8.923371 9.354417 10.760409 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835672 8.595078 6.947588 4.863984 46 H 4.570928 5.313022 6.256325 4.578591 3.716677 47 H 8.305854 8.711115 10.422618 8.681138 6.876337 48 H 7.049106 7.595966 8.616036 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827693 4.543820 4.997729 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250693 5.585237 5.076680 26 C 9.127132 9.158306 2.511244 10.494082 10.524981 27 C 8.141434 7.607241 2.482764 9.440187 8.975470 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462903 8.776597 3.762792 10.744854 10.134649 30 C 10.483250 9.991347 4.273867 11.805497 11.364382 31 C 11.829928 11.210467 5.702423 13.137651 12.573657 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102587 4.405543 5.371465 43 H 7.581445 8.341012 2.220576 8.923360 9.593658 44 H 5.798576 4.892435 7.953254 6.368211 5.533495 45 H 9.240328 9.540980 2.745890 10.611604 10.883461 46 H 7.391801 6.661228 2.670874 8.643303 8.014886 47 H 11.250931 11.180284 4.655777 12.619521 12.558976 48 H 9.811075 8.868340 4.630101 11.037149 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823414 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632889 7.946833 0.000000 26 C 8.830239 3.025627 11.106181 1.403779 9.024795 27 C 8.032845 3.778118 9.783945 1.403216 7.807790 28 C 9.876298 4.409610 12.213750 2.425955 9.857730 29 C 9.167416 4.960032 11.019380 2.426836 8.751934 30 C 10.034453 5.219198 12.180152 2.803776 9.737836 31 C 11.263309 6.624126 13.451895 4.232350 10.817641 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824895 6.132038 4.663781 3.871284 34 H 2.646806 4.614909 5.108097 6.065299 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634062 5.932966 5.355658 7.593195 38 H 3.677150 5.671173 5.124531 5.635070 3.138958 39 H 4.687800 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515189 2.162733 9.989961 6.336339 41 H 5.779373 9.439991 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175756 8.213052 3.150613 43 H 7.615002 1.080595 9.826187 2.948846 8.471496 44 H 3.136743 8.480610 6.223375 8.508393 1.081491 45 H 8.948831 2.727888 11.342882 2.165832 9.369442 46 H 7.466706 4.044492 8.888292 2.147339 7.141185 47 H 10.706377 5.068263 13.198812 3.408811 10.746601 48 H 9.522064 5.902193 11.179456 3.409985 8.886766 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708999 5.019907 6.821919 6.254571 7.062808 34 H 7.066311 6.557742 8.293666 7.863588 8.651886 35 H 6.254995 4.669774 7.192701 5.859583 7.028238 36 H 7.706562 6.350940 8.763828 7.593397 8.719445 37 H 6.541212 5.516464 7.632891 6.771317 7.738054 38 H 6.935123 5.328753 7.797747 6.404050 7.570790 39 H 8.812851 7.053863 9.703379 8.130886 9.404699 40 H 11.149481 10.261826 12.389680 11.593939 12.599079 41 H 11.223922 9.516643 12.161605 10.598260 11.881841 42 H 9.152586 8.580185 10.278442 9.770468 10.565478 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583788 8.221560 10.304600 9.045215 10.061229 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382578 3.251913 0.000000 34 H 10.015050 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492643 39 H 10.555174 4.319270 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438285 41 H 13.028269 5.806231 6.602098 6.116078 5.556463 42 H 11.840158 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667252 5.397763 5.926848 44 H 11.044477 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844877 5.868272 7.052315 6.736067 46 H 4.596569 5.573802 4.582402 6.085431 3.783605 47 H 2.676179 8.956407 7.685790 9.113597 8.221461 48 H 2.676178 8.048918 6.775383 8.409864 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701603 43 H 6.815405 5.592372 6.667632 8.347283 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031588 6.781817 7.433647 9.307549 11.178275 46 H 5.501265 4.870151 4.465332 6.052576 9.516699 47 H 9.757914 8.562261 8.810769 10.753825 13.285717 48 H 7.826653 7.162446 6.520252 8.117457 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807188 4.167815 9.291426 0.000000 45 H 11.654934 9.149013 2.249730 10.010177 0.000000 46 H 8.508134 8.074584 4.798810 7.531733 4.298448 47 H 13.207334 11.061455 4.700637 11.199025 2.451514 48 H 10.550403 10.211771 6.348173 9.065236 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115769399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000464 -0.000003136 -0.000002093 2 9 0.000000328 -0.000002331 -0.000000720 3 9 -0.000000106 0.000001420 -0.000000200 4 8 -0.000000196 0.000001466 0.000000604 5 7 0.000000048 -0.000001025 0.000002887 6 7 0.000000035 -0.000000250 -0.000001374 7 7 -0.000000193 0.000000509 0.000003652 8 7 -0.000000070 -0.000001148 0.000005281 9 7 -0.000000359 0.000002411 0.000000003 10 6 0.000000049 0.000000082 0.000000052 11 6 0.000000128 -0.000000401 -0.000001672 12 6 0.000000149 -0.000001428 0.000001323 13 6 0.000000018 0.000000440 0.000000044 14 6 -0.000000019 0.000001097 -0.000002856 15 6 0.000000251 -0.000001036 -0.000001675 16 6 0.000000008 -0.000000806 -0.000000382 17 6 -0.000000326 0.000001999 0.000000231 18 6 0.000000127 -0.000001214 -0.000001482 19 6 0.000000056 -0.000000477 -0.000000550 20 6 -0.000000325 0.000002328 0.000000317 21 6 -0.000000077 -0.000001785 0.000003933 22 6 0.000000397 -0.000002822 -0.000001810 23 6 -0.000000120 0.000001094 -0.000000143 24 6 0.000000079 -0.000000441 -0.000001184 25 6 -0.000000132 0.000000126 0.000005138 26 6 0.000000283 -0.000001352 -0.000001232 27 6 -0.000000107 0.000001254 -0.000000818 28 6 0.000000135 -0.000000612 -0.000001023 29 6 -0.000000204 0.000001979 -0.000000429 30 6 -0.000000203 0.000001027 -0.000000551 31 6 -0.000000063 0.000001865 -0.000000332 32 1 0.000000229 -0.000001353 -0.000002124 33 1 0.000000133 -0.000001490 0.000001433 34 1 0.000000249 -0.000002518 0.000000907 35 1 -0.000000158 0.000002073 -0.000002441 36 1 -0.000000087 0.000001574 -0.000002913 37 1 0.000000067 0.000000727 -0.000004101 38 1 -0.000000268 0.000001555 0.000001827 39 1 -0.000000364 0.000002950 0.000000655 40 1 0.000000221 -0.000001455 -0.000000822 41 1 -0.000000439 0.000003570 0.000000547 42 1 0.000000236 -0.000003052 0.000003448 43 1 0.000000544 -0.000003809 -0.000002010 44 1 -0.000000379 0.000001185 0.000006094 45 1 0.000000371 -0.000002654 -0.000001602 46 1 -0.000000222 0.000001931 -0.000000635 47 1 0.000000202 -0.000001339 -0.000001089 48 1 -0.000000393 0.000003269 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.82881082D-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= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 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2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 0.00000 0.00000 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-0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000047 0.000004 NO Predicted change in Energy=-5.872563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714675 2.562768 2 9 0 -3.569177 -1.142492 1.732035 3 9 0 -7.010380 -1.112136 -1.438027 4 8 0 -0.873532 0.290038 -1.258585 5 7 0 -2.130543 2.040726 0.730524 6 7 0 1.550231 -1.017785 0.229953 7 7 0 -1.823185 2.743055 -0.382425 8 7 0 -3.484561 3.761616 0.750794 9 7 0 8.660733 0.930167 -1.670605 10 6 0 -1.561268 -0.209902 -0.138843 11 6 0 -0.886744 -1.562353 0.256239 12 6 0 -1.438022 0.801604 1.025492 13 6 0 -3.038198 -0.457649 -0.476212 14 6 0 -0.805342 -2.513855 -0.940617 15 6 0 0.478387 -1.383434 0.866283 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519360 -0.242671 -1.770085 18 6 0 2.652129 -0.968650 1.055308 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851016 -0.456768 -2.113537 21 6 0 -3.121960 2.659748 1.390027 22 6 0 2.404192 -1.316182 2.361082 23 6 0 -5.722442 -0.899768 -1.130604 24 6 0 3.948811 -0.565556 0.491511 25 6 0 -2.665477 3.762670 -0.326787 26 6 0 5.113901 -0.523162 1.273410 27 6 0 4.033597 -0.211550 -0.863666 28 6 0 6.325811 -0.139764 0.723517 29 6 0 5.240562 0.173480 -1.425450 30 6 0 6.396666 0.211820 -0.633145 31 6 0 7.644498 0.607724 -1.204985 32 1 0 -1.527096 -2.012019 1.021035 33 1 0 -0.380012 1.026585 1.182295 34 1 0 -1.859188 0.401389 1.947530 35 1 0 -0.152176 -2.100725 -1.710625 36 1 0 -1.796865 -2.678102 -1.370150 37 1 0 -0.403994 -3.479867 -0.623382 38 1 0 -1.072138 1.245315 -1.315342 39 1 0 -2.815605 0.095395 -2.522219 40 1 0 -5.989096 -1.482386 0.935036 41 1 0 -5.210901 -0.286391 -3.121925 42 1 0 -3.535368 2.283134 2.315300 43 1 0 3.087305 -1.361168 3.197155 44 1 0 -2.679758 4.528940 -1.089838 45 1 0 5.081153 -0.792850 2.323715 46 1 0 3.135029 -0.242746 -1.469258 47 1 0 7.219555 -0.111200 1.337554 48 1 0 5.294122 0.445301 -2.474346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611102 4.273459 6.297555 0.000000 5 N 5.076041 3.633947 6.201288 2.932838 0.000000 6 N 2.562360 5.336679 8.722105 3.130618 4.811772 7 N 5.930801 4.755723 6.548572 2.772506 1.351440 8 N 7.156608 5.002027 6.401234 4.786119 2.189804 9 N 9.352698 12.862525 15.805343 9.564608 11.110823 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672708 2.969938 6.386118 2.407770 1.449832 13 C 5.017684 2.372193 4.139042 2.420108 2.919234 14 C 3.916130 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023782 4.306949 16 C 5.229519 1.352123 3.591934 3.738422 3.484709 17 C 6.259430 3.616214 3.612957 2.746965 3.660022 18 C 2.538004 6.260418 9.980050 4.400986 5.660016 19 C 6.536688 2.333962 2.345280 4.868687 4.524225 20 C 7.405274 4.111173 2.355563 4.136308 4.661237 21 C 5.959397 3.843696 6.111040 4.205485 1.342029 22 C 1.711999 6.008910 10.154262 5.140564 5.872935 23 C 7.497779 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641459 11.141173 5.200949 6.618790 25 C 7.072935 5.395927 6.623954 4.017273 2.090252 26 C 4.702434 8.717210 12.437724 6.551461 7.703908 27 C 4.977162 8.087427 11.095512 4.948481 6.753577 28 C 6.077532 9.996668 13.545176 7.479572 8.732955 29 C 6.294672 9.450555 12.318220 6.117481 7.903671 30 C 6.767082 10.331808 13.496280 7.297470 8.827105 31 C 8.191657 11.723304 14.757293 8.524120 10.067329 32 H 2.767173 2.330599 6.076445 3.305038 4.107711 33 H 3.271159 3.895881 7.443252 2.596913 2.072905 34 H 3.416404 2.313886 6.347246 3.356052 2.059651 35 H 4.384918 4.944290 6.934448 2.537802 5.198534 36 H 4.784358 3.888797 5.444043 3.110441 5.176052 37 H 3.821330 4.585814 7.064994 3.851770 5.940621 38 H 5.208344 4.606879 6.390254 0.977354 2.436897 39 H 6.469739 4.494320 4.497749 2.325147 3.851488 40 H 6.938213 2.570359 2.609891 5.841443 5.229013 41 H 8.360961 5.195103 2.599133 4.755742 5.453939 42 H 5.866920 3.475090 6.139302 4.881645 2.131622 43 H 2.446121 6.819322 11.113513 6.186140 6.699484 44 H 8.006100 6.396810 7.120201 4.610773 3.131544 45 H 4.433170 8.677588 12.667194 7.033049 7.910496 46 H 4.909697 7.483595 10.182639 4.049296 6.146506 47 H 6.775567 10.845087 14.532611 8.508759 9.613719 48 H 7.118541 9.938450 12.445896 6.288253 8.242707 6 7 8 9 10 6 N 0.000000 7 N 5.089092 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613532 10.717206 12.703875 0.000000 10 C 3.235755 2.974540 4.501496 10.398815 0.000000 11 C 2.497217 4.452118 5.944568 10.053840 1.562113 12 C 3.587856 2.428953 3.609079 10.453244 1.547258 13 C 4.676120 3.424844 4.416671 11.841351 1.535096 14 C 3.026083 5.383557 7.029980 10.099541 2.553912 15 C 1.299024 4.887168 6.495370 8.873518 2.558837 16 C 5.525185 4.317748 4.702920 12.939624 2.577687 17 C 5.504698 3.703670 4.731845 12.236834 2.548755 18 C 1.377609 5.989346 7.754168 6.865815 4.444593 19 C 6.855666 5.240295 5.255606 14.236357 3.867902 20 C 6.839784 4.733221 5.278859 13.589964 3.844841 21 C 6.058002 2.198941 1.324467 12.295965 3.606674 22 C 2.315168 6.471085 7.940685 7.774631 4.816467 23 C 7.399785 5.388334 5.502388 14.509169 4.332998 24 C 2.454814 6.710187 8.605037 5.395752 5.557410 25 C 6.398038 1.323694 1.353544 11.752103 4.127460 26 C 3.746091 7.844304 9.621122 4.833157 6.830114 27 C 2.830746 6.577475 8.655358 4.833741 5.641621 28 C 4.880645 8.714350 10.557695 3.511186 7.934394 29 C 4.216398 7.588619 9.681866 3.511445 6.933053 30 C 5.073933 8.604415 10.590325 2.591977 7.984416 31 C 6.468494 9.740291 11.731499 1.163402 9.303295 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480685 2.160943 34 H 4.072869 3.303541 3.919839 11.137290 2.194398 35 H 2.799427 5.293258 7.178468 9.319617 2.833945 36 H 4.064484 5.510466 6.986894 11.066671 2.768327 37 H 3.257150 6.387247 7.988575 10.134809 3.502389 38 H 3.792938 1.917715 4.052218 9.744450 1.934181 39 H 5.279597 3.545944 4.959969 11.538129 2.710545 40 H 7.586465 6.078230 5.814311 15.074059 4.730549 41 H 7.581749 5.306508 5.862130 14.000305 4.714281 42 H 6.411556 3.228129 2.153177 12.902047 4.016854 43 H 3.359286 7.332868 8.684298 7.746509 5.836397 44 H 7.099353 2.103221 2.150446 11.911977 4.961053 45 H 4.111185 8.215576 9.827954 5.633540 7.108148 46 H 2.449405 5.888981 8.048759 5.652403 4.881218 47 H 5.847214 9.637232 11.398293 3.494347 8.904625 48 H 4.844643 7.766071 9.922940 3.495020 7.271879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438910 4.407590 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.586003 6.197332 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178730 6.532363 24 C 4.942829 5.583210 7.054533 5.333744 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689107 8.337996 6.625874 4.732209 27 C 5.223851 5.876564 7.086675 5.359278 4.123779 28 C 7.366347 7.826524 9.445902 7.697986 5.979922 29 C 6.586735 7.141788 8.356868 6.633987 5.509476 30 C 7.548958 8.030022 9.459888 7.706669 6.310241 31 C 8.923369 9.354399 10.760396 9.011878 7.720622 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828875 4.236818 3.133519 35 H 2.167484 4.190852 3.542964 1.090969 2.748194 36 H 2.172178 4.239837 2.696376 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711341 3.427793 5.397096 7.034011 42 H 5.103206 2.873569 3.943553 6.408209 5.626153 43 H 4.947983 5.465555 7.199428 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835737 8.595103 6.947556 4.863984 46 H 4.570926 5.312931 6.256281 4.578637 3.716674 47 H 8.305852 8.711156 10.422633 8.681116 6.876337 48 H 7.049104 7.595892 8.615997 6.950710 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826212 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781936 4.309092 6.827695 4.543821 4.997726 22 C 6.662665 7.301194 1.373790 8.015533 8.567312 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809779 1.470284 9.276025 9.177966 25 C 4.912273 4.342231 7.250690 5.585241 5.076683 26 C 9.127143 9.158315 2.511244 10.494092 10.524988 27 C 8.141413 7.607215 2.482763 9.440168 8.975447 28 C 10.326679 10.156576 3.780619 11.685550 11.535633 29 C 9.462881 8.776570 3.762792 10.744834 10.134624 30 C 10.483242 9.991335 4.273867 11.805489 11.364370 31 C 11.829919 11.210452 5.702423 13.137641 12.573642 32 H 2.737814 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631937 5.471891 5.749150 34 H 2.893265 4.122092 4.798443 4.169407 5.116613 35 H 4.551062 3.846274 4.098305 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022993 2.899963 4.938805 5.077771 4.220677 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715129 4.803157 7.102591 4.405541 5.371461 43 H 7.581451 8.341015 2.220576 8.923365 9.593660 44 H 5.798580 4.892437 7.953250 6.368217 5.533499 45 H 9.240353 9.541002 2.745891 10.611625 10.883479 46 H 7.391765 6.661185 2.670873 8.643270 8.014849 47 H 11.250947 11.180295 4.655777 12.619534 12.558986 48 H 9.811042 8.868300 4.630101 11.037119 10.191551 21 22 23 24 25 21 C 0.000000 22 C 6.876723 0.000000 23 C 5.078016 8.854798 0.000000 24 C 7.823408 2.538618 9.812038 0.000000 25 C 2.090996 7.662957 5.632893 7.946820 0.000000 26 C 8.830284 3.025630 11.106189 1.403779 9.024837 27 C 8.032775 3.778118 9.783925 1.403216 7.807704 28 C 9.876329 4.409612 12.213754 2.425955 9.857758 29 C 9.167345 4.960032 11.019358 2.426836 8.751845 30 C 10.034431 5.219199 12.180142 2.803776 9.737804 31 C 11.263281 6.624127 13.451883 4.232350 10.817601 32 H 4.950268 4.211287 4.844335 5.688427 6.038176 33 H 3.198226 3.824903 6.132039 4.663776 3.871284 34 H 2.646807 4.614920 5.108096 6.065297 4.137732 35 H 6.410597 4.871275 5.727703 4.901453 6.527716 36 H 6.153625 5.781505 4.316250 6.398549 6.582297 37 H 7.009709 4.634055 5.932965 5.355661 7.593195 38 H 3.677147 5.671176 5.124533 5.635061 3.138956 39 H 4.687796 7.285977 3.372928 7.434834 4.276840 40 H 5.058139 8.515193 2.162733 9.989960 6.336344 41 H 5.779370 9.439993 2.145523 9.850644 5.539573 42 H 1.081145 6.945181 5.175752 8.213049 3.150613 43 H 7.615014 1.080595 9.826191 2.948847 8.471504 44 H 3.136743 8.480616 6.223380 8.508378 1.081491 45 H 8.948925 2.727892 11.342901 2.165832 9.369535 46 H 7.466585 4.044489 8.888259 2.147339 7.141041 47 H 10.706439 5.068265 13.198823 3.408811 10.746662 48 H 9.521953 5.902193 11.179424 3.409985 8.886628 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078490 7.520830 8.394508 33 H 5.709036 5.019848 6.821943 6.254516 7.062792 34 H 7.066343 6.557700 8.293689 7.863548 8.651875 35 H 6.254977 4.669799 7.192686 5.859604 7.028240 36 H 7.706546 6.350960 8.763816 7.593415 8.719448 37 H 6.541184 5.516507 7.632870 6.771357 7.738063 38 H 6.935144 5.328696 7.797759 6.403994 7.570769 39 H 8.812858 7.053834 9.703381 8.130856 9.404685 40 H 11.149491 10.261809 12.389686 11.593921 12.599073 41 H 11.223928 9.516621 12.161605 10.598235 11.881828 42 H 9.152632 8.580122 10.278476 9.770404 10.565461 43 H 2.917215 4.325200 4.254249 5.325424 5.300694 44 H 9.583830 8.221468 10.304627 9.045117 10.061192 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382560 3.251911 0.000000 34 H 10.015037 2.606380 1.778881 0.000000 35 H 8.269190 3.059450 4.266258 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527046 1.776031 37 H 9.045711 2.473871 4.854808 4.877635 1.774132 38 H 8.740621 4.034336 2.600976 3.460923 3.492643 39 H 10.555157 4.319271 4.530194 4.581159 3.546192 40 H 13.957906 4.494147 6.149627 4.650795 6.438283 41 H 13.028253 5.806232 6.602099 6.116076 5.556462 42 H 11.840136 4.914938 3.580347 2.546723 6.846332 43 H 6.635012 5.143131 4.667260 5.397774 5.926844 44 H 11.044431 6.969115 4.766331 5.189954 7.122254 45 H 4.580837 6.844874 5.868347 7.052379 6.736035 46 H 4.596570 5.573804 4.582297 6.085356 3.783657 47 H 2.676179 8.956405 7.685836 9.113638 8.221437 48 H 2.676178 8.048920 6.775301 8.409801 6.060336 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931371 6.132859 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768566 2.498569 4.300572 42 H 6.420187 7.187039 4.508451 5.357784 4.701601 43 H 6.815402 5.592366 6.667635 8.347285 9.354835 44 H 7.266329 8.338926 3.662989 4.661169 7.154571 45 H 8.031559 6.781760 7.433696 9.307569 11.178296 46 H 5.501305 4.870231 4.465229 6.052529 9.516669 47 H 9.757893 8.562224 8.810799 10.753835 13.285731 48 H 7.826684 7.162509 6.520167 8.117413 11.943654 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610414 0.000000 44 H 5.807192 4.167815 9.291432 0.000000 45 H 11.654950 9.149108 2.249736 10.010271 0.000000 46 H 8.508099 8.074475 4.798808 7.531580 4.298448 47 H 13.207342 11.061518 4.700641 11.199087 2.451515 48 H 10.550366 10.211671 6.348172 9.065083 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741237 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119385434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000495 -0.000003175 -0.000002102 2 9 0.000000287 -0.000002302 -0.000000840 3 9 -0.000000271 0.000001398 -0.000000239 4 8 -0.000000211 0.000001534 0.000000617 5 7 -0.000000045 -0.000001023 0.000003112 6 7 0.000000168 -0.000000204 -0.000001343 7 7 -0.000000158 0.000000172 0.000003946 8 7 -0.000000025 -0.000001045 0.000005327 9 7 -0.000000176 0.000002464 -0.000000072 10 6 -0.000000144 0.000000038 0.000000126 11 6 0.000000080 -0.000000333 -0.000001720 12 6 0.000000071 -0.000001294 0.000001313 13 6 -0.000000149 0.000000386 -0.000000007 14 6 -0.000000030 0.000001121 -0.000002846 15 6 0.000000067 -0.000001121 -0.000001622 16 6 0.000000301 -0.000000737 -0.000000477 17 6 -0.000000127 0.000001969 0.000000519 18 6 0.000000424 -0.000001212 -0.000001452 19 6 0.000000100 -0.000000502 -0.000000409 20 6 -0.000000234 0.000002382 0.000000192 21 6 0.000000258 -0.000002031 0.000003624 22 6 0.000000403 -0.000002738 -0.000001998 23 6 -0.000000137 0.000001090 -0.000000119 24 6 0.000000114 -0.000000450 -0.000001120 25 6 -0.000000408 0.000000416 0.000005046 26 6 -0.000000025 -0.000001370 -0.000001398 27 6 -0.000000149 0.000001169 -0.000000550 28 6 0.000000081 -0.000000631 -0.000000885 29 6 -0.000000304 0.000001956 -0.000000546 30 6 0.000000008 0.000001080 -0.000000583 31 6 -0.000000327 0.000001798 -0.000000230 32 1 0.000000258 -0.000001356 -0.000002149 33 1 0.000000115 -0.000001500 0.000001439 34 1 0.000000303 -0.000002486 0.000000858 35 1 -0.000000160 0.000002059 -0.000002446 36 1 -0.000000068 0.000001573 -0.000002907 37 1 0.000000081 0.000000709 -0.000004106 38 1 -0.000000219 0.000001511 0.000001762 39 1 -0.000000421 0.000002933 0.000000638 40 1 0.000000185 -0.000001462 -0.000000815 41 1 -0.000000465 0.000003572 0.000000522 42 1 0.000000254 -0.000003028 0.000003421 43 1 0.000000497 -0.000003813 -0.000002015 44 1 -0.000000372 0.000001210 0.000006065 45 1 0.000000423 -0.000002601 -0.000001632 46 1 -0.000000186 0.000001920 -0.000000663 47 1 0.000000214 -0.000001314 -0.000001089 48 1 -0.000000375 0.000003266 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -9.55D-12 DEPred=-5.87D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.79853950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23799 0.76201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.149726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714662 2.562762 2 9 0 -3.569177 -1.142509 1.732026 3 9 0 -7.010378 -1.112137 -1.438039 4 8 0 -0.873534 0.290057 -1.258578 5 7 0 -2.130554 2.040723 0.730545 6 7 0 1.550234 -1.017782 0.229945 7 7 0 -1.823198 2.743063 -0.382398 8 7 0 -3.484580 3.761607 0.750827 9 7 0 8.660750 0.930124 -1.670611 10 6 0 -1.561270 -0.209895 -0.138841 11 6 0 -0.886742 -1.562347 0.256230 12 6 0 -1.438029 0.801602 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513840 -0.940633 15 6 0 0.478389 -1.383428 0.866275 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519360 -0.242656 -1.770086 18 6 0 2.652131 -0.968643 1.055302 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851015 -0.456756 -2.113540 21 6 0 -3.121975 2.659735 1.390051 22 6 0 2.404191 -1.316169 2.361077 23 6 0 -5.722440 -0.899767 -1.130612 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665495 3.762673 -0.326753 26 6 0 5.113890 -0.523097 1.273422 27 6 0 4.033618 -0.211620 -0.863688 28 6 0 6.325804 -0.139711 0.723529 29 6 0 5.240587 0.173398 -1.425473 30 6 0 6.396677 0.211799 -0.633151 31 6 0 7.644513 0.607692 -1.204991 32 1 0 -1.527091 -2.012021 1.021023 33 1 0 -0.380020 1.026586 1.182308 34 1 0 -1.859194 0.401378 1.947536 35 1 0 -0.152174 -2.100701 -1.710638 36 1 0 -1.796860 -2.678087 -1.370167 37 1 0 -0.403986 -3.479853 -0.623405 38 1 0 -1.072144 1.245333 -1.315328 39 1 0 -2.815606 0.095419 -2.522216 40 1 0 -5.989094 -1.482405 0.935022 41 1 0 -5.210899 -0.286371 -3.121927 42 1 0 -3.535383 2.283110 2.315321 43 1 0 3.087303 -1.361156 3.197151 44 1 0 -2.679779 4.528951 -1.089797 45 1 0 5.081128 -0.792723 2.323743 46 1 0 3.135062 -0.242864 -1.469295 47 1 0 7.219536 -0.111097 1.337581 48 1 0 5.294160 0.445162 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753046 4.678899 0.000000 4 O 4.611094 4.273459 6.297556 0.000000 5 N 5.076026 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130622 4.811783 7 N 5.930786 4.755722 6.548570 2.772507 1.351440 8 N 7.156592 5.002026 6.401231 4.786119 2.189804 9 N 9.352698 12.862537 15.805353 9.564624 11.110861 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023780 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259426 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260420 9.980051 4.400986 5.660020 19 C 6.536686 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661236 21 C 5.959381 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008909 10.154261 5.140559 5.872927 23 C 7.497777 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141176 5.200953 6.618804 25 C 7.072920 5.395926 6.623952 4.017274 2.090252 26 C 4.702433 8.717204 12.437719 6.551449 7.703887 27 C 4.977163 8.087446 11.095524 4.948511 6.753640 28 C 6.077531 9.996666 13.545174 7.479567 8.732946 29 C 6.294672 9.450574 12.318234 6.117510 7.903736 30 C 6.767082 10.331817 13.496287 7.297482 8.827134 31 C 8.191656 11.723314 14.757301 8.524135 10.067364 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271143 3.895881 7.443252 2.596913 2.072905 34 H 3.416390 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934445 2.537803 5.198535 36 H 4.784363 3.888793 5.444040 3.110444 5.176051 37 H 3.821341 4.585812 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938211 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453937 42 H 5.866905 3.475088 6.139299 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186134 6.699475 44 H 8.006085 6.396809 7.120199 4.610774 3.131544 45 H 4.433168 8.677571 12.667183 7.033024 7.910440 46 H 4.909700 7.483624 10.182659 4.049351 6.146607 47 H 6.775566 10.845079 14.532605 8.508745 9.613689 48 H 7.118542 9.938477 12.445917 6.288298 8.242801 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717249 12.703925 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453272 1.547258 13 C 4.676123 3.424844 4.416670 11.841364 1.535096 14 C 3.026079 5.383558 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317747 4.702918 12.939636 2.577687 17 C 5.504700 3.703669 4.731843 12.236846 2.548755 18 C 1.377609 5.989350 7.754173 6.865816 4.444595 19 C 6.855668 5.240294 5.255603 14.236368 3.867901 20 C 6.839785 4.733219 5.278857 13.589975 3.844841 21 C 6.058013 2.198941 1.324467 12.296009 3.606673 22 C 2.315168 6.471077 7.940677 7.774630 4.816463 23 C 7.399786 5.388332 5.502385 14.509179 4.332998 24 C 2.454814 6.710202 8.605054 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844281 9.621096 4.833157 6.830106 27 C 2.830747 6.577545 8.655432 4.833741 5.641647 28 C 4.880646 8.714339 10.557683 3.511186 7.934390 29 C 4.216399 7.588692 9.681946 3.511445 6.933079 30 C 5.073934 8.604448 10.590363 2.591977 7.984428 31 C 6.468496 9.740330 11.731544 1.163402 9.303309 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480716 2.160943 34 H 4.072878 3.303541 3.919839 11.137315 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833945 36 H 4.064481 5.510467 6.986893 11.066664 2.768327 37 H 3.257142 6.387248 7.988575 10.134790 3.502390 38 H 3.792944 1.917716 4.052219 9.744476 1.934181 39 H 5.279599 3.545944 4.959968 11.538142 2.710545 40 H 7.586467 6.078228 5.814308 15.074069 4.730549 41 H 7.581750 5.306506 5.862127 14.000316 4.714281 42 H 6.411566 3.228129 2.153178 12.902089 4.016853 43 H 3.359286 7.332858 8.684288 7.746508 5.836392 44 H 7.099365 2.103221 2.150446 11.912032 4.961053 45 H 4.111186 8.215516 9.827886 5.633539 7.108126 46 H 2.449406 5.889096 8.048875 5.652403 4.881263 47 H 5.847215 9.637199 11.398256 3.494347 8.904613 48 H 4.844644 7.766180 9.923058 3.495020 7.271917 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532364 24 C 4.942829 5.583221 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689091 8.337989 6.625884 4.732209 27 C 5.223852 5.876613 7.086696 5.359256 4.123780 28 C 7.366348 7.826517 9.445899 7.697993 5.979922 29 C 6.586736 7.141836 8.356889 6.633966 5.509477 30 C 7.548959 8.030044 9.459897 7.706663 6.310242 31 C 8.923371 9.354425 10.760408 9.011870 7.720623 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626153 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835693 8.595085 6.947579 4.863984 46 H 4.570927 5.313010 6.256315 4.578597 3.716676 47 H 8.305853 8.711134 10.422623 8.681130 6.876337 48 H 7.049106 7.595960 8.616028 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826212 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781934 4.309090 6.827700 4.543818 4.997724 22 C 6.662664 7.301191 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809782 1.470284 9.276028 9.177969 25 C 4.912272 4.342230 7.250695 5.585239 5.076681 26 C 9.127137 9.158308 2.511244 10.494087 10.524982 27 C 8.141431 7.607234 2.482764 9.440183 8.975462 28 C 10.326676 10.156573 3.780619 11.685548 11.535630 29 C 9.462900 8.776590 3.762792 10.744850 10.134641 30 C 10.483251 9.991343 4.273867 11.805497 11.364378 31 C 11.829929 11.210463 5.702423 13.137650 12.573652 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492557 3.631943 5.471890 5.749149 34 H 2.893266 4.122092 4.798447 4.169408 5.116613 35 H 4.551060 3.846272 4.098305 5.569249 4.994396 36 H 3.348159 3.009695 5.347767 4.130156 3.848997 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352771 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715127 4.803155 7.102596 4.405538 5.371458 43 H 7.581449 8.341012 2.220576 8.923364 9.593658 44 H 5.798579 4.892435 7.953254 6.368215 5.533496 45 H 9.240337 9.540985 2.745890 10.611612 10.883465 46 H 7.391794 6.661216 2.670874 8.643295 8.014875 47 H 11.250939 11.180286 4.655777 12.619527 12.558978 48 H 9.811069 8.868330 4.630101 11.037143 10.191577 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078013 8.854797 0.000000 24 C 7.823424 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632890 7.946837 0.000000 26 C 8.830261 3.025628 11.106184 1.403779 9.024812 27 C 8.032842 3.778118 9.783940 1.403216 7.807780 28 C 9.876320 4.409611 12.213751 2.425955 9.857747 29 C 9.167415 4.960032 11.019374 2.426836 8.751927 30 C 10.034465 5.219198 12.180150 2.803776 9.737841 31 C 11.263321 6.624126 13.451892 4.232350 10.817647 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824896 6.132039 4.663790 3.871283 34 H 2.646806 4.614914 5.108096 6.065307 4.137732 35 H 6.410597 4.871279 5.727700 4.901451 6.527717 36 H 6.153623 5.781508 4.316247 6.398546 6.582297 37 H 7.009708 4.634061 5.932964 5.355654 7.593195 38 H 3.677148 5.671169 5.124532 5.635069 3.138957 39 H 4.687795 7.285974 3.372928 7.434837 4.276839 40 H 5.058136 8.515193 2.162733 9.989963 6.336342 41 H 5.779368 9.439991 2.145523 9.850645 5.539570 42 H 1.081145 6.945174 5.175749 8.213064 3.150613 43 H 7.615006 1.080595 9.826189 2.948847 8.471494 44 H 3.136743 8.480608 6.223378 8.508395 1.081491 45 H 8.948863 2.727889 11.342888 2.165832 9.369468 46 H 7.466690 4.044491 8.888283 2.147339 7.141162 47 H 10.706406 5.068263 13.198816 3.408811 10.746625 48 H 9.522055 5.902193 11.179447 3.409985 8.886749 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709016 5.019906 6.821935 6.254572 7.062817 34 H 7.066327 6.557743 8.293682 7.863590 8.651895 35 H 6.254989 4.669776 7.192695 5.859583 7.028235 36 H 7.706556 6.350941 8.763823 7.593397 8.719442 37 H 6.541201 5.516467 7.632880 6.771318 7.738049 38 H 6.935128 5.328743 7.797751 6.404042 7.570789 39 H 8.812851 7.053854 9.703377 8.130877 9.404694 40 H 11.149487 10.261824 12.389685 11.593936 12.599080 41 H 11.223922 9.516635 12.161603 10.598250 11.881835 42 H 9.152611 8.580184 10.278467 9.770469 10.565492 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583803 8.221548 10.304615 9.045204 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382588 3.251910 0.000000 34 H 10.015060 2.606379 1.778881 0.000000 35 H 8.269183 3.059450 4.266261 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527045 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740645 4.034336 2.600975 3.460924 3.492644 39 H 10.555169 4.319272 4.530194 4.581160 3.546191 40 H 13.957915 4.494147 6.149627 4.650796 6.438280 41 H 13.028262 5.806233 6.602098 6.116077 5.556459 42 H 11.840173 4.914936 3.580347 2.546722 6.846332 43 H 6.635011 5.143131 4.667251 5.397768 5.926849 44 H 11.044481 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868295 7.052338 6.736058 46 H 4.596569 5.573802 4.582390 6.085423 3.783613 47 H 2.676179 8.956407 7.685811 9.113617 8.221452 48 H 2.676178 8.048918 6.775379 8.409861 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712108 2.412165 0.000000 40 H 4.931367 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357783 4.701598 43 H 6.815405 5.592372 6.667627 8.347281 9.354834 44 H 7.266330 8.338927 3.662990 4.661167 7.154569 45 H 8.031580 6.781800 7.433657 9.307551 11.178283 46 H 5.501271 4.870163 4.465313 6.052563 9.516692 47 H 9.757906 8.562247 8.810777 10.753825 13.285724 48 H 7.826656 7.162452 6.520239 8.117445 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485518 7.610406 0.000000 44 H 5.807189 4.167815 9.291422 0.000000 45 H 11.654936 9.149048 2.249731 10.010202 0.000000 46 H 8.508123 8.074571 4.798810 7.531707 4.298448 47 H 13.207334 11.061487 4.700638 11.199047 2.451514 48 H 10.550390 10.211765 6.348172 9.065215 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115024357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000460 -0.000003135 -0.000002127 2 9 0.000000302 -0.000002315 -0.000000775 3 9 -0.000000183 0.000001411 -0.000000214 4 8 -0.000000201 0.000001487 0.000000592 5 7 0.000000105 -0.000001041 0.000002882 6 7 0.000000085 -0.000000238 -0.000001352 7 7 -0.000000269 0.000000341 0.000003841 8 7 -0.000000069 -0.000001013 0.000005172 9 7 -0.000000295 0.000002447 -0.000000025 10 6 -0.000000017 0.000000051 0.000000127 11 6 0.000000092 -0.000000355 -0.000001672 12 6 0.000000091 -0.000001323 0.000001320 13 6 -0.000000061 0.000000419 -0.000000034 14 6 -0.000000025 0.000001085 -0.000002854 15 6 0.000000198 -0.000001080 -0.000001640 16 6 0.000000114 -0.000000789 -0.000000386 17 6 -0.000000234 0.000001983 0.000000361 18 6 0.000000183 -0.000001201 -0.000001453 19 6 0.000000084 -0.000000480 -0.000000486 20 6 -0.000000311 0.000002341 0.000000273 21 6 0.000000122 -0.000001947 0.000003850 22 6 0.000000424 -0.000002818 -0.000001874 23 6 -0.000000100 0.000001108 -0.000000154 24 6 0.000000092 -0.000000453 -0.000001151 25 6 -0.000000226 0.000000242 0.000005150 26 6 0.000000242 -0.000001352 -0.000001301 27 6 -0.000000113 0.000001248 -0.000000778 28 6 0.000000108 -0.000000622 -0.000001022 29 6 -0.000000202 0.000001984 -0.000000429 30 6 -0.000000087 0.000001059 -0.000000559 31 6 -0.000000247 0.000001798 -0.000000254 32 1 0.000000255 -0.000001357 -0.000002141 33 1 0.000000113 -0.000001496 0.000001435 34 1 0.000000271 -0.000002505 0.000000887 35 1 -0.000000151 0.000002074 -0.000002453 36 1 -0.000000081 0.000001574 -0.000002913 37 1 0.000000071 0.000000721 -0.000004107 38 1 -0.000000250 0.000001543 0.000001792 39 1 -0.000000382 0.000002939 0.000000649 40 1 0.000000205 -0.000001456 -0.000000815 41 1 -0.000000449 0.000003569 0.000000534 42 1 0.000000217 -0.000003045 0.000003492 43 1 0.000000529 -0.000003815 -0.000002014 44 1 -0.000000383 0.000001186 0.000006090 45 1 0.000000394 -0.000002649 -0.000001605 46 1 -0.000000212 0.000001935 -0.000000642 47 1 0.000000190 -0.000001339 -0.000001093 48 1 -0.000000398 0.000003279 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000020 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= -1.82D-12 DEPred=-2.15D-11 R= 8.46D-02 Trust test= 8.46D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.34602017D-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: 0.60323 0.39677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98851 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 0.00000 -0.00000 -0.92707 D41 -3.02710 0.00000 -0.00000 0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 0.00000 -0.00000 -3.07494 D43 1.12361 -0.00000 -0.00000 0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 -0.00000 0.00000 -0.00000 -0.97642 D45 -0.96844 -0.00000 -0.00000 0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 0.00000 -0.00000 -3.05307 D47 1.13009 0.00000 -0.00000 0.00000 -0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 -0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 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0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11765 0.00000 0.00002 -0.00000 0.00002 -3.11763 D90 0.02430 0.00000 0.00002 -0.00000 0.00002 0.02432 D91 0.02308 0.00000 0.00002 -0.00000 0.00002 0.02310 D92 -3.11816 0.00000 0.00002 -0.00000 0.00002 -3.11814 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.772965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562759 2 9 0 -3.569174 -1.142496 1.732033 3 9 0 -7.010384 -1.112130 -1.438022 4 8 0 -0.873534 0.290042 -1.258587 5 7 0 -2.130541 2.040723 0.730531 6 7 0 1.550231 -1.017786 0.229946 7 7 0 -1.823188 2.743055 -0.382417 8 7 0 -3.484559 3.761614 0.750811 9 7 0 8.660739 0.930161 -1.670598 10 6 0 -1.561269 -0.209902 -0.138846 11 6 0 -0.886744 -1.562354 0.256230 12 6 0 -1.438020 0.801600 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940630 15 6 0 0.478387 -1.383437 0.866275 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519364 -0.242665 -1.770084 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134719 0.170925 20 6 0 -4.851020 -0.456761 -2.113534 21 6 0 -3.121955 2.659744 1.390040 22 6 0 2.404190 -1.316186 2.361077 23 6 0 -5.722445 -0.899763 -1.130600 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665480 3.762670 -0.326774 26 6 0 5.113891 -0.523122 1.273420 27 6 0 4.033608 -0.211589 -0.863677 28 6 0 6.325803 -0.139727 0.723529 29 6 0 5.240574 0.173439 -1.425459 30 6 0 6.396669 0.211817 -0.633143 31 6 0 7.644503 0.607720 -1.204980 32 1 0 -1.527095 -2.012024 1.021024 33 1 0 -0.380009 1.026582 1.182293 34 1 0 -1.859183 0.401383 1.947530 35 1 0 -0.152177 -2.100717 -1.710636 36 1 0 -1.796865 -2.678096 -1.370164 37 1 0 -0.403994 -3.479864 -0.623399 38 1 0 -1.072142 1.245319 -1.315342 39 1 0 -2.815610 0.095402 -2.522219 40 1 0 -5.989095 -1.482387 0.935038 41 1 0 -5.210907 -0.286381 -3.121921 42 1 0 -3.535360 2.283127 2.315313 43 1 0 3.087302 -1.361175 3.197150 44 1 0 -2.679764 4.528943 -1.089823 45 1 0 5.081134 -0.792775 2.323734 46 1 0 3.135047 -0.242815 -1.469279 47 1 0 7.219539 -0.111131 1.337576 48 1 0 5.294143 0.445228 -2.474363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611102 4.273459 6.297555 0.000000 5 N 5.076036 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811772 7 N 5.930799 4.755720 6.548568 2.772506 1.351440 8 N 7.156602 5.002025 6.401235 4.786120 2.189804 9 N 9.352698 12.862526 15.805351 9.564615 11.110828 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081974 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872930 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618788 25 C 7.072931 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717199 12.437720 6.551455 7.703884 27 C 4.977162 8.087434 11.095521 4.948498 6.753602 28 C 6.077531 9.996659 13.545175 7.479569 8.732936 29 C 6.294672 9.450561 12.318231 6.117497 7.903695 30 C 6.767082 10.331807 13.496286 7.297476 8.827107 31 C 8.191656 11.723303 14.757300 8.524127 10.067333 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271156 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821333 4.585816 7.064996 3.851769 5.940621 38 H 5.208344 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866912 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186141 6.699479 44 H 8.006098 6.396807 7.120197 4.610773 3.131544 45 H 4.433169 8.677571 12.667186 7.033036 7.910453 46 H 4.909698 7.483609 10.182655 4.049328 6.146555 47 H 6.775566 10.845074 14.532606 8.508751 9.613688 48 H 7.118541 9.938461 12.445912 6.288277 8.242747 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717216 12.703881 0.000000 10 C 3.235756 2.974539 4.501497 10.398819 0.000000 11 C 2.497218 4.452117 5.944568 10.053842 1.562113 12 C 3.587855 2.428952 3.609079 10.453246 1.547258 13 C 4.676121 3.424842 4.416672 11.841356 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702920 12.939628 2.577687 17 C 5.504701 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855667 5.240291 5.255605 14.236362 3.867901 20 C 6.839786 4.733218 5.278862 13.589973 3.844841 21 C 6.058001 2.198941 1.324467 12.295968 3.606674 22 C 2.315168 6.471083 7.940678 7.774630 4.816465 23 C 7.399786 5.388330 5.502389 14.509176 4.332998 24 C 2.454814 6.710189 8.605036 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752114 4.127460 26 C 3.746091 7.844284 9.621093 4.833157 6.830107 27 C 2.830746 6.577507 8.655388 4.833741 5.641633 28 C 4.880645 8.714334 10.557671 3.511186 7.934388 29 C 4.216399 7.588650 9.681896 3.511445 6.933065 30 C 5.073934 8.604423 10.590328 2.591977 7.984419 31 C 6.468495 9.740300 11.731504 1.163402 9.303299 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968541 2.734478 4.159905 9.480686 2.160943 34 H 4.072866 3.303541 3.919839 11.137289 2.194398 35 H 2.799427 5.293257 7.178469 9.319619 2.833946 36 H 4.064484 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134808 3.502389 38 H 3.792941 1.917715 4.052220 9.744460 1.934181 39 H 5.279600 3.545944 4.959973 11.538139 2.710545 40 H 7.586465 6.078226 5.814309 15.074062 4.730549 41 H 7.581752 5.306506 5.862133 14.000316 4.714281 42 H 6.411554 3.228129 2.153178 12.902047 4.016855 43 H 3.359285 7.332866 8.684291 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911991 4.961052 45 H 4.111186 8.215535 9.827901 5.633539 7.108133 46 H 2.449406 5.889040 8.048816 5.652403 4.881242 47 H 5.847214 9.637203 11.398253 3.494347 8.904614 48 H 4.844643 7.766121 9.922991 3.495020 7.271898 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689088 8.337990 6.625883 4.732209 27 C 5.223852 5.876583 7.086687 5.359269 4.123779 28 C 7.366348 7.826508 9.445898 7.697994 5.979922 29 C 6.586736 7.141805 8.356879 6.633979 5.509477 30 C 7.548959 8.030023 9.459892 7.706670 6.310241 31 C 8.923370 9.354401 10.760401 9.011878 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835703 8.595091 6.947573 4.863984 46 H 4.570927 5.312968 6.256301 4.578618 3.716675 47 H 8.305853 8.711131 10.422624 8.681129 6.876337 48 H 7.049105 7.595920 8.616015 6.950697 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827690 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585238 5.076682 26 C 9.127136 9.158311 2.511244 10.494086 10.524985 27 C 8.141422 7.607228 2.482763 9.440176 8.975459 28 C 10.326673 10.156575 3.780619 11.685546 11.535632 29 C 9.462890 8.776584 3.762792 10.744843 10.134637 30 C 10.483244 9.991341 4.273867 11.805492 11.364377 31 C 11.829921 11.210460 5.702423 13.137644 12.573650 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102584 4.405544 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953251 6.368213 5.533497 45 H 9.240339 9.540992 2.745891 10.611613 10.883471 46 H 7.391781 6.661206 2.670873 8.643286 8.014868 47 H 11.250937 11.180290 4.655777 12.619526 12.558982 48 H 9.811056 8.868320 4.630101 11.037133 10.191570 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823405 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946822 0.000000 26 C 8.830255 3.025629 11.106185 1.403779 9.024813 27 C 8.032800 3.778118 9.783935 1.403216 7.807738 28 C 9.876306 4.409611 12.213752 2.425954 9.857738 29 C 9.167369 4.960032 11.019369 2.426836 8.751879 30 C 10.034432 5.219198 12.180147 2.803776 9.737811 31 C 11.263283 6.624127 13.451889 4.232350 10.817611 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663772 3.871284 34 H 2.646807 4.614912 5.108097 6.065292 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932967 5.355663 7.593195 38 H 3.677149 5.671176 5.124531 5.635065 3.138957 39 H 4.687800 7.285977 3.372928 7.434838 4.276841 40 H 5.058139 8.515189 2.162733 9.989959 6.336341 41 H 5.779374 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945170 5.175756 8.213043 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480615 6.223377 8.508381 1.081491 45 H 8.948874 2.727890 11.342891 2.165832 9.369488 46 H 7.466635 4.044490 8.888276 2.147339 7.141102 47 H 10.706401 5.068264 13.198817 3.408811 10.746627 48 H 9.521995 5.902193 11.179441 3.409985 8.886684 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709013 5.019868 6.821925 6.254533 7.062791 34 H 7.066321 6.557713 8.293671 7.863560 8.651873 35 H 6.254987 4.669790 7.192695 5.859597 7.028242 36 H 7.706555 6.350952 8.763824 7.593409 8.719449 37 H 6.541200 5.516490 7.632883 6.771342 7.738063 38 H 6.935134 5.328721 7.797752 6.404018 7.570777 39 H 8.812856 7.053849 9.703381 8.130872 9.404693 40 H 11.149484 10.261817 12.389681 11.593929 12.599074 41 H 11.223926 9.516633 12.161607 10.598249 11.881837 42 H 9.152602 8.580143 10.278450 9.770424 10.565459 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583806 8.221506 10.304609 9.045155 10.061202 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382560 3.251913 0.000000 34 H 10.015036 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045711 2.473871 4.854807 4.877635 1.774132 38 H 8.740630 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438287 41 H 13.028263 5.806230 6.602099 6.116078 5.556464 42 H 11.840134 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397766 5.926846 44 H 11.044444 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868307 7.052343 6.736052 46 H 4.596569 5.573803 4.582339 6.085385 3.783635 47 H 2.676179 8.956406 7.685808 9.113611 8.221450 48 H 2.676178 8.048919 6.775330 8.409823 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701604 43 H 6.815403 5.592368 6.667636 8.347285 9.354829 44 H 7.266327 8.338925 3.662990 4.661169 7.154566 45 H 8.031574 6.781789 7.433674 9.307561 11.178283 46 H 5.501289 4.870197 4.465275 6.052553 9.516683 47 H 9.757905 8.562245 8.810784 10.753832 13.285722 48 H 7.826672 7.162484 6.520203 8.117435 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807190 4.167815 9.291431 0.000000 45 H 11.654943 9.149055 2.249733 10.010225 0.000000 46 H 8.508118 8.074519 4.798809 7.531646 4.298448 47 H 13.207339 11.061478 4.700639 11.199052 2.451514 48 H 10.550386 10.211708 6.348172 9.065146 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118956588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3113 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2822 2624. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000466 -0.000003144 -0.000002077 2 9 0.000000316 -0.000002326 -0.000000756 3 9 -0.000000164 0.000001415 -0.000000214 4 8 -0.000000197 0.000001490 0.000000613 5 7 -0.000000116 -0.000000967 0.000003002 6 7 0.000000078 -0.000000255 -0.000001384 7 7 -0.000000095 0.000000310 0.000003722 8 7 -0.000000070 -0.000001211 0.000005339 9 7 -0.000000261 0.000002441 -0.000000039 10 6 -0.000000034 0.000000097 0.000000073 11 6 0.000000122 -0.000000410 -0.000001678 12 6 0.000000113 -0.000001349 0.000001295 13 6 -0.000000071 0.000000405 0.000000027 14 6 -0.000000025 0.000001106 -0.000002859 15 6 0.000000163 -0.000001044 -0.000001674 16 6 0.000000149 -0.000000753 -0.000000465 17 6 -0.000000235 0.000001986 0.000000368 18 6 0.000000244 -0.000001171 -0.000001465 19 6 0.000000076 -0.000000492 -0.000000479 20 6 -0.000000261 0.000002357 0.000000254 21 6 0.000000103 -0.000001878 0.000003840 22 6 0.000000397 -0.000002819 -0.000001862 23 6 -0.000000159 0.000001079 -0.000000123 24 6 0.000000108 -0.000000438 -0.000001178 25 6 -0.000000249 0.000000306 0.000005117 26 6 0.000000166 -0.000001348 -0.000001295 27 6 -0.000000124 0.000001207 -0.000000694 28 6 0.000000116 -0.000000611 -0.000000987 29 6 -0.000000228 0.000001972 -0.000000456 30 6 -0.000000061 0.000001067 -0.000000595 31 6 -0.000000273 0.000001801 -0.000000243 32 1 0.000000245 -0.000001356 -0.000002127 33 1 0.000000132 -0.000001503 0.000001433 34 1 0.000000276 -0.000002502 0.000000870 35 1 -0.000000161 0.000002067 -0.000002438 36 1 -0.000000072 0.000001577 -0.000002909 37 1 0.000000070 0.000000723 -0.000004102 38 1 -0.000000255 0.000001533 0.000001815 39 1 -0.000000388 0.000002947 0.000000650 40 1 0.000000206 -0.000001457 -0.000000823 41 1 -0.000000459 0.000003569 0.000000533 42 1 0.000000248 -0.000003023 0.000003407 43 1 0.000000534 -0.000003816 -0.000002018 44 1 -0.000000369 0.000001195 0.000006069 45 1 0.000000382 -0.000002636 -0.000001620 46 1 -0.000000206 0.000001925 -0.000000656 47 1 0.000000207 -0.000001323 -0.000001094 48 1 -0.000000383 0.000003258 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.82D-12 DEPred=-6.77D-12 R=-2.69D-01 Trust test=-2.69D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.54753039D-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: 0.58431 0.41569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.053624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714674 2.562760 2 9 0 -3.569174 -1.142501 1.732030 3 9 0 -7.010382 -1.112132 -1.438027 4 8 0 -0.873534 0.290048 -1.258584 5 7 0 -2.130546 2.040723 0.730536 6 7 0 1.550232 -1.017784 0.229946 7 7 0 -1.823193 2.743058 -0.382410 8 7 0 -3.484567 3.761612 0.750818 9 7 0 8.660743 0.930147 -1.670603 10 6 0 -1.561269 -0.209899 -0.138844 11 6 0 -0.886743 -1.562352 0.256229 12 6 0 -1.438023 0.801601 1.025495 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805340 -2.513846 -0.940632 15 6 0 0.478388 -1.383433 0.866275 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519363 -0.242662 -1.770085 18 6 0 2.652130 -0.968648 1.055303 19 6 0 -5.304183 -1.134723 0.170921 20 6 0 -4.851018 -0.456759 -2.113536 21 6 0 -3.121963 2.659740 1.390044 22 6 0 2.404190 -1.316180 2.361077 23 6 0 -5.722443 -0.899765 -1.130604 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665486 3.762671 -0.326766 26 6 0 5.113891 -0.523112 1.273421 27 6 0 4.033612 -0.211602 -0.863682 28 6 0 6.325804 -0.139720 0.723530 29 6 0 5.240580 0.173422 -1.425465 30 6 0 6.396672 0.211810 -0.633145 31 6 0 7.644507 0.607709 -1.204983 32 1 0 -1.527094 -2.012023 1.021023 33 1 0 -0.380013 1.026584 1.182298 34 1 0 -1.859187 0.401381 1.947532 35 1 0 -0.152175 -2.100711 -1.710638 36 1 0 -1.796863 -2.678092 -1.370166 37 1 0 -0.403991 -3.479860 -0.623402 38 1 0 -1.072143 1.245325 -1.315337 39 1 0 -2.815609 0.095408 -2.522218 40 1 0 -5.989095 -1.482394 0.935033 41 1 0 -5.210905 -0.286377 -3.121923 42 1 0 -3.535368 2.283121 2.315317 43 1 0 3.087302 -1.361169 3.197150 44 1 0 -2.679771 4.528946 -1.089813 45 1 0 5.081131 -0.792754 2.323738 46 1 0 3.135054 -0.242835 -1.469285 47 1 0 7.219538 -0.111117 1.337579 48 1 0 5.294150 0.445201 -2.474370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076032 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811776 7 N 5.930794 4.755720 6.548569 2.772506 1.351440 8 N 7.156598 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862530 15.805352 9.564619 11.110841 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980050 4.400988 5.660016 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959386 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141176 5.200953 6.618794 25 C 7.072927 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437720 6.551453 7.703885 27 C 4.977163 8.087438 11.095523 4.948504 6.753617 28 C 6.077531 9.996661 13.545174 7.479568 8.732940 29 C 6.294672 9.450566 12.318233 6.117503 7.903711 30 C 6.767082 10.331811 13.496287 7.297479 8.827118 31 C 8.191656 11.723307 14.757301 8.524131 10.067345 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944291 6.934450 2.537802 5.198534 36 H 4.784360 3.888798 5.444044 3.110441 5.176052 37 H 3.821336 4.585815 7.064995 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866909 3.475089 6.139304 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186139 6.699478 44 H 8.006093 6.396807 7.120197 4.610773 3.131544 45 H 4.433169 8.677570 12.667184 7.033031 7.910447 46 H 4.909699 7.483615 10.182657 4.049338 6.146576 47 H 6.775566 10.845075 14.532606 8.508749 9.613688 48 H 7.118542 9.938467 12.445915 6.288286 8.242768 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717229 12.703899 0.000000 10 C 3.235757 2.974539 4.501496 10.398823 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587859 2.428952 3.609079 10.453256 1.547258 13 C 4.676122 3.424843 4.416671 11.841359 1.535096 14 C 3.026082 5.383556 7.029981 10.099538 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702919 12.939631 2.577687 17 C 5.504701 3.703668 4.731846 12.236844 2.548755 18 C 1.377609 5.989348 7.754168 6.865815 4.444594 19 C 6.855667 5.240292 5.255604 14.236364 3.867901 20 C 6.839786 4.733218 5.278860 13.589974 3.844841 21 C 6.058005 2.198941 1.324467 12.295984 3.606674 22 C 2.315168 6.471082 7.940677 7.774630 4.816464 23 C 7.399786 5.388331 5.502387 14.509177 4.332998 24 C 2.454814 6.710195 8.605043 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752131 4.127460 26 C 3.746091 7.844283 9.621094 4.833157 6.830106 27 C 2.830747 6.577523 8.655406 4.833741 5.641639 28 C 4.880646 8.714336 10.557675 3.511186 7.934389 29 C 4.216399 7.588667 9.681916 3.511445 6.933071 30 C 5.073934 8.604433 10.590342 2.591977 7.984422 31 C 6.468495 9.740312 11.731519 1.163402 9.303303 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968546 2.734477 4.159905 9.480697 2.160943 34 H 4.072870 3.303541 3.919839 11.137299 2.194398 35 H 2.799426 5.293258 7.178469 9.319616 2.833946 36 H 4.064483 5.510465 6.986895 11.066669 2.768327 37 H 3.257147 6.387247 7.988575 10.134801 3.502390 38 H 3.792943 1.917716 4.052220 9.744467 1.934181 39 H 5.279600 3.545944 4.959971 11.538141 2.710545 40 H 7.586466 6.078226 5.814308 15.074065 4.730549 41 H 7.581751 5.306506 5.862131 14.000317 4.714281 42 H 6.411558 3.228129 2.153177 12.902063 4.016854 43 H 3.359285 7.332864 8.684290 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912008 4.961052 45 H 4.111186 8.215528 9.827895 5.633539 7.108130 46 H 2.449406 5.889063 8.048840 5.652403 4.881250 47 H 5.847215 9.637202 11.398253 3.494347 8.904614 48 H 4.844644 7.766145 9.923018 3.495020 7.271905 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583212 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689088 8.337990 6.625884 4.732209 27 C 5.223852 5.876594 7.086691 5.359264 4.123779 28 C 7.366348 7.826511 9.445899 7.697994 5.979922 29 C 6.586736 7.141817 8.356884 6.633974 5.509477 30 C 7.548959 8.030031 9.459894 7.706667 6.310242 31 C 8.923370 9.354410 10.760404 9.011875 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835698 8.595088 6.947575 4.863984 46 H 4.570927 5.312985 6.256307 4.578609 3.716676 47 H 8.305853 8.711131 10.422624 8.681129 6.876337 48 H 7.049106 7.595935 8.616020 6.950690 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827693 4.543820 4.997727 22 C 6.662662 7.301192 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177969 25 C 4.912271 4.342231 7.250692 5.585238 5.076681 26 C 9.127136 9.158310 2.511244 10.494086 10.524984 27 C 8.141426 7.607231 2.482764 9.440179 8.975461 28 C 10.326674 10.156575 3.780619 11.685547 11.535632 29 C 9.462894 8.776587 3.762792 10.744846 10.134640 30 C 10.483247 9.991342 4.273867 11.805494 11.364378 31 C 11.829924 11.210462 5.702423 13.137647 12.573651 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749150 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347768 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803159 7.102588 4.405541 5.371463 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798577 4.892435 7.953253 6.368213 5.533496 45 H 9.240338 9.540989 2.745890 10.611612 10.883468 46 H 7.391787 6.661211 2.670874 8.643290 8.014872 47 H 11.250937 11.180289 4.655777 12.619526 12.558980 48 H 9.811061 8.868324 4.630101 11.037137 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823412 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946828 0.000000 26 C 8.830257 3.025628 11.106184 1.403779 9.024813 27 C 8.032816 3.778118 9.783938 1.403216 7.807756 28 C 9.876310 4.409611 12.213752 2.425955 9.857742 29 C 9.167387 4.960032 11.019371 2.426836 8.751899 30 C 10.034444 5.219198 12.180149 2.803776 9.737823 31 C 11.263298 6.624126 13.451891 4.232350 10.817625 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824898 6.132039 4.663779 3.871284 34 H 2.646806 4.614912 5.108097 6.065297 4.137732 35 H 6.410598 4.871278 5.727704 4.901454 6.527716 36 H 6.153625 5.781507 4.316251 6.398549 6.582296 37 H 7.009709 4.634059 5.932966 5.355660 7.593195 38 H 3.677149 5.671174 5.124532 5.635067 3.138957 39 H 4.687798 7.285976 3.372928 7.434838 4.276841 40 H 5.058137 8.515190 2.162733 9.989960 6.336340 41 H 5.779372 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945171 5.175754 8.213050 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471499 44 H 3.136743 8.480613 6.223377 8.508387 1.081491 45 H 8.948869 2.727890 11.342890 2.165832 9.369480 46 H 7.466657 4.044491 8.888279 2.147339 7.141127 47 H 10.706402 5.068264 13.198817 3.408811 10.746626 48 H 9.522019 5.902193 11.179444 3.409985 8.886710 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709014 5.019883 6.821928 6.254548 7.062801 34 H 7.066323 6.557724 8.293674 7.863571 8.651881 35 H 6.254988 4.669784 7.192695 5.859591 7.028239 36 H 7.706556 6.350948 8.763823 7.593404 8.719446 37 H 6.541201 5.516481 7.632882 6.771333 7.738058 38 H 6.935132 5.328730 7.797752 6.404028 7.570782 39 H 8.812855 7.053852 9.703380 8.130875 9.404694 40 H 11.149484 10.261819 12.389682 11.593932 12.599076 41 H 11.223925 9.516635 12.161606 10.598250 11.881837 42 H 9.152604 8.580159 10.278455 9.770441 10.565471 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583806 8.221523 10.304612 9.045176 10.061214 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382570 3.251912 0.000000 34 H 10.015044 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527047 1.776031 37 H 9.045704 2.473871 4.854808 4.877635 1.774132 38 H 8.740636 4.034336 2.600976 3.460924 3.492643 39 H 10.555168 4.319270 4.530194 4.581161 3.546193 40 H 13.957911 4.494146 6.149626 4.650796 6.438285 41 H 13.028264 5.806231 6.602098 6.116077 5.556462 42 H 11.840148 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667255 5.397766 5.926847 44 H 11.044459 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868302 7.052340 6.736055 46 H 4.596569 5.573803 4.582359 6.085400 3.783626 47 H 2.676179 8.956406 7.685808 9.113612 8.221451 48 H 2.676178 8.048919 6.775349 8.409838 6.060315 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357787 4.701601 43 H 6.815404 5.592369 6.667633 8.347284 9.354830 44 H 7.266328 8.338926 3.662990 4.661169 7.154567 45 H 8.031576 6.781794 7.433668 9.307557 11.178282 46 H 5.501282 4.870183 4.465291 6.052558 9.516687 47 H 9.757905 8.562246 8.810781 10.753830 13.285722 48 H 7.826665 7.162472 6.520218 8.117440 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807189 4.167815 9.291428 0.000000 45 H 11.654941 9.149051 2.249733 10.010216 0.000000 46 H 8.508121 8.074539 4.798809 7.531672 4.298448 47 H 13.207338 11.061480 4.700638 11.199050 2.451514 48 H 10.550389 10.211730 6.348172 9.065174 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117589636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000451 -0.000003154 -0.000002096 2 9 0.000000294 -0.000002317 -0.000000775 3 9 -0.000000216 0.000001409 -0.000000228 4 8 -0.000000197 0.000001486 0.000000605 5 7 -0.000000243 -0.000001003 0.000003249 6 7 0.000000154 -0.000000208 -0.000001353 7 7 -0.000000029 0.000000219 0.000003689 8 7 -0.000000024 -0.000001298 0.000005417 9 7 -0.000000289 0.000002443 -0.000000026 10 6 -0.000000097 0.000000049 0.000000109 11 6 0.000000082 -0.000000375 -0.000001699 12 6 0.000000123 -0.000001359 0.000001286 13 6 -0.000000129 0.000000398 -0.000000014 14 6 -0.000000026 0.000001106 -0.000002860 15 6 0.000000118 -0.000001096 -0.000001637 16 6 0.000000205 -0.000000734 -0.000000514 17 6 -0.000000150 0.000001972 0.000000478 18 6 0.000000319 -0.000001179 -0.000001495 19 6 0.000000112 -0.000000491 -0.000000426 20 6 -0.000000252 0.000002369 0.000000211 21 6 0.000000196 -0.000001865 0.000003699 22 6 0.000000415 -0.000002800 -0.000001910 23 6 -0.000000160 0.000001081 -0.000000105 24 6 0.000000141 -0.000000436 -0.000001168 25 6 -0.000000378 0.000000482 0.000005090 26 6 0.000000017 -0.000001383 -0.000001347 27 6 -0.000000163 0.000001183 -0.000000578 28 6 0.000000069 -0.000000688 -0.000000761 29 6 -0.000000430 0.000001969 -0.000000557 30 6 -0.000000127 0.000001059 -0.000000583 31 6 0.000000008 0.000001883 -0.000000368 32 1 0.000000266 -0.000001350 -0.000002135 33 1 0.000000136 -0.000001492 0.000001436 34 1 0.000000291 -0.000002484 0.000000852 35 1 -0.000000162 0.000002063 -0.000002439 36 1 -0.000000060 0.000001578 -0.000002904 37 1 0.000000072 0.000000718 -0.000004104 38 1 -0.000000248 0.000001535 0.000001791 39 1 -0.000000397 0.000002938 0.000000640 40 1 0.000000194 -0.000001455 -0.000000822 41 1 -0.000000469 0.000003567 0.000000516 42 1 0.000000285 -0.000002996 0.000003347 43 1 0.000000526 -0.000003813 -0.000002022 44 1 -0.000000363 0.000001200 0.000006050 45 1 0.000000412 -0.000002643 -0.000001646 46 1 -0.000000174 0.000001949 -0.000000654 47 1 0.000000260 -0.000001330 -0.000001092 48 1 -0.000000360 0.000003296 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000045 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.00D-11 DEPred=-2.05D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.90549574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38928 0.61072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.782905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562758 2 9 0 -3.569172 -1.142496 1.732032 3 9 0 -7.010384 -1.112131 -1.438020 4 8 0 -0.873535 0.290044 -1.258588 5 7 0 -2.130543 2.040723 0.730532 6 7 0 1.550232 -1.017785 0.229945 7 7 0 -1.823191 2.743056 -0.382416 8 7 0 -3.484562 3.761613 0.750814 9 7 0 8.660742 0.930155 -1.670597 10 6 0 -1.561269 -0.209900 -0.138847 11 6 0 -0.886744 -1.562353 0.256228 12 6 0 -1.438020 0.801601 1.025491 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805341 -2.513848 -0.940633 15 6 0 0.478387 -1.383435 0.866274 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519365 -0.242665 -1.770084 18 6 0 2.652129 -0.968650 1.055303 19 6 0 -5.304183 -1.134720 0.170926 20 6 0 -4.851021 -0.456761 -2.113533 21 6 0 -3.121957 2.659742 1.390042 22 6 0 2.404189 -1.316184 2.361076 23 6 0 -5.722445 -0.899764 -1.130599 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665484 3.762670 -0.326771 26 6 0 5.113890 -0.523119 1.273421 27 6 0 4.033610 -0.211594 -0.863678 28 6 0 6.325803 -0.139724 0.723531 29 6 0 5.240577 0.173433 -1.425460 30 6 0 6.396671 0.211814 -0.633142 31 6 0 7.644505 0.607716 -1.204979 32 1 0 -1.527095 -2.012024 1.021021 33 1 0 -0.380009 1.026583 1.182292 34 1 0 -1.859182 0.401382 1.947529 35 1 0 -0.152175 -2.100714 -1.710638 36 1 0 -1.796863 -2.678094 -1.370167 37 1 0 -0.403993 -3.479862 -0.623402 38 1 0 -1.072144 1.245321 -1.315343 39 1 0 -2.815612 0.095403 -2.522220 40 1 0 -5.989094 -1.482388 0.935039 41 1 0 -5.210909 -0.286381 -3.121920 42 1 0 -3.535360 2.283125 2.315316 43 1 0 3.087301 -1.361174 3.197149 44 1 0 -2.679770 4.528944 -1.089820 45 1 0 5.081132 -0.792768 2.323736 46 1 0 3.135051 -0.242822 -1.469281 47 1 0 7.219538 -0.111126 1.337579 48 1 0 5.294147 0.445218 -2.474364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076035 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130622 4.811774 7 N 5.930798 4.755719 6.548568 2.772506 1.351440 8 N 7.156600 5.002023 6.401234 4.786120 2.189804 9 N 9.352698 12.862526 15.805354 9.564619 11.110833 10 C 3.861581 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260413 9.980050 4.400990 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843693 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140566 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141176 5.200954 6.618790 25 C 7.072930 5.395923 6.623951 4.017275 2.090252 26 C 4.702433 8.717197 12.437720 6.551456 7.703884 27 C 4.977162 8.087435 11.095524 4.948502 6.753608 28 C 6.077531 9.996658 13.545175 7.479570 8.732937 29 C 6.294672 9.450562 12.318234 6.117501 7.903701 30 C 6.767082 10.331807 13.496288 7.297479 8.827111 31 C 8.191656 11.723304 14.757302 8.524131 10.067337 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271156 3.895880 7.443252 2.596912 2.072905 34 H 3.416394 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944293 6.934453 2.537801 5.198534 36 H 4.784359 3.888802 5.444047 3.110439 5.176052 37 H 3.821334 4.585817 7.064996 3.851769 5.940621 38 H 5.208344 4.606877 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851491 40 H 6.938205 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866908 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819313 11.113509 6.186142 6.699478 44 H 8.006097 6.396805 7.120196 4.610774 3.131545 45 H 4.433169 8.677568 12.667185 7.033036 7.910450 46 H 4.909699 7.483611 10.182658 4.049333 6.146563 47 H 6.775566 10.845072 14.532607 8.508752 9.613687 48 H 7.118541 9.938463 12.445916 6.288282 8.242755 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717223 12.703889 0.000000 10 C 3.235757 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424842 4.416672 11.841359 1.535096 14 C 3.026083 5.383556 7.029981 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317744 4.702918 12.939629 2.577686 17 C 5.504702 3.703668 4.731847 12.236846 2.548754 18 C 1.377609 5.989348 7.754165 6.865816 4.444594 19 C 6.855667 5.240290 5.255604 14.236364 3.867901 20 C 6.839787 4.733218 5.278862 13.589977 3.844840 21 C 6.058002 2.198941 1.324467 12.295974 3.606674 22 C 2.315168 6.471084 7.940677 7.774630 4.816465 23 C 7.399787 5.388330 5.502388 14.509179 4.332998 24 C 2.454814 6.710193 8.605038 5.395752 5.557412 25 C 6.398043 1.323694 1.353544 11.752123 4.127460 26 C 3.746091 7.844285 9.621093 4.833157 6.830107 27 C 2.830746 6.577514 8.655395 4.833741 5.641636 28 C 4.880646 8.714336 10.557672 3.511186 7.934389 29 C 4.216399 7.588658 9.681904 3.511445 6.933068 30 C 5.073934 8.604428 10.590334 2.591977 7.984421 31 C 6.468495 9.740306 11.731510 1.163402 9.303301 32 H 3.329302 4.966699 6.102423 10.940441 2.143387 33 H 2.968541 2.734477 4.159905 9.480688 2.160943 34 H 4.072866 3.303541 3.919839 11.137290 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134806 3.502389 38 H 3.792943 1.917716 4.052221 9.744465 1.934181 39 H 5.279601 3.545944 4.959974 11.538144 2.710545 40 H 7.586465 6.078225 5.814307 15.074064 4.730549 41 H 7.581753 5.306506 5.862133 14.000321 4.714281 42 H 6.411554 3.228129 2.153177 12.902051 4.016855 43 H 3.359285 7.332867 8.684290 7.746508 5.836395 44 H 7.099359 2.103222 2.150447 11.912001 4.961052 45 H 4.111186 8.215534 9.827898 5.633539 7.108132 46 H 2.449406 5.889050 8.048826 5.652403 4.881246 47 H 5.847215 9.637204 11.398253 3.494347 8.904615 48 H 4.844644 7.766132 9.923003 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583208 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689087 8.337990 6.625884 4.732209 27 C 5.223852 5.876586 7.086689 5.359267 4.123779 28 C 7.366348 7.826508 9.445899 7.697994 5.979922 29 C 6.586736 7.141808 8.356882 6.633978 5.509477 30 C 7.548959 8.030025 9.459894 7.706670 6.310242 31 C 8.923370 9.354403 10.760403 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092844 3.427755 5.608329 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626149 43 H 4.947982 5.465549 7.199425 5.796771 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835700 8.595090 6.947574 4.863984 46 H 4.570927 5.312973 6.256305 4.578615 3.716675 47 H 8.305853 8.711130 10.422625 8.681129 6.876337 48 H 7.049106 7.595925 8.616018 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309095 6.827690 4.543820 4.997729 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809784 1.470284 9.276025 9.177971 25 C 4.912269 4.342231 7.250692 5.585237 5.076682 26 C 9.127135 9.158312 2.511244 10.494085 10.524986 27 C 8.141424 7.607231 2.482763 9.440178 8.975462 28 C 10.326673 10.156576 3.780618 11.685546 11.535634 29 C 9.462892 8.776587 3.762792 10.744845 10.134641 30 C 10.483245 9.991344 4.273867 11.805493 11.364380 31 C 11.829923 11.210463 5.702423 13.137646 12.573654 32 H 2.737812 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122094 4.798435 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636795 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938809 5.077770 4.220676 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715130 4.803161 7.102583 4.405543 5.371466 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798576 4.892436 7.953253 6.368212 5.533496 45 H 9.240337 9.540992 2.745890 10.611611 10.883470 46 H 7.391784 6.661211 2.670874 8.643288 8.014872 47 H 11.250936 11.180291 4.655777 12.619526 12.558983 48 H 9.811059 8.868324 4.630101 11.037136 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823406 2.538618 9.812041 0.000000 25 C 2.090996 7.662954 5.632890 7.946826 0.000000 26 C 8.830254 3.025628 11.106185 1.403779 9.024814 27 C 8.032806 3.778118 9.783938 1.403215 7.807746 28 C 9.876306 4.409611 12.213752 2.425954 9.857741 29 C 9.167375 4.960032 11.019372 2.426836 8.751888 30 C 10.034436 5.219198 12.180150 2.803776 9.737818 31 C 11.263288 6.624127 13.451892 4.232350 10.817618 32 H 4.950269 4.211286 4.844332 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663773 3.871284 34 H 2.646806 4.614909 5.108097 6.065291 4.137732 35 H 6.410598 4.871278 5.727707 4.901455 6.527717 36 H 6.153627 5.781506 4.316253 6.398550 6.582296 37 H 7.009710 4.634058 5.932967 5.355662 7.593195 38 H 3.677149 5.671177 5.124531 5.635068 3.138957 39 H 4.687800 7.285978 3.372928 7.434841 4.276842 40 H 5.058137 8.515187 2.162733 9.989959 6.336339 41 H 5.779374 9.439992 2.145523 9.850649 5.539573 42 H 1.081145 6.945168 5.175756 8.213043 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471501 44 H 3.136743 8.480615 6.223376 8.508386 1.081491 45 H 8.948870 2.727890 11.342890 2.165832 9.369486 46 H 7.466643 4.044490 8.888279 2.147339 7.141113 47 H 10.706399 5.068264 13.198818 3.408811 10.746628 48 H 9.522004 5.902193 11.179445 3.409985 8.886696 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141260 8.078491 7.520830 8.394509 33 H 5.709012 5.019872 6.821925 6.254537 7.062793 34 H 7.066319 6.557715 8.293669 7.863562 8.651873 35 H 6.254988 4.669788 7.192696 5.859595 7.028241 36 H 7.706555 6.350951 8.763824 7.593407 8.719448 37 H 6.541201 5.516487 7.632883 6.771339 7.738062 38 H 6.935135 5.328726 7.797754 6.404024 7.570781 39 H 8.812858 7.053853 9.703383 8.130876 9.404696 40 H 11.149483 10.261818 12.389680 11.593930 12.599075 41 H 11.223927 9.516637 12.161609 10.598253 11.881840 42 H 9.152599 8.580147 10.278449 9.770429 10.565461 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583808 8.221515 10.304613 9.045166 10.061210 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382562 3.251914 0.000000 34 H 10.015036 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740635 4.034336 2.600976 3.460924 3.492643 39 H 10.555171 4.319268 4.530194 4.581161 3.546194 40 H 13.957910 4.494146 6.149626 4.650796 6.438288 41 H 13.028267 5.806229 6.602099 6.116078 5.556465 42 H 11.840138 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667256 5.397764 5.926847 44 H 11.044453 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868304 7.052339 6.736053 46 H 4.596570 5.573803 4.582344 6.085389 3.783632 47 H 2.676179 8.956406 7.685806 9.113609 8.221451 48 H 2.676178 8.048919 6.775335 8.409826 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412166 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300573 42 H 6.420190 7.187040 4.508453 5.357790 4.701602 43 H 6.815403 5.592369 6.667637 8.347286 9.354827 44 H 7.266327 8.338926 3.662991 4.661170 7.154565 45 H 8.031575 6.781791 7.433673 9.307561 11.178281 46 H 5.501286 4.870192 4.465283 6.052558 9.516685 47 H 9.757905 8.562246 8.810785 10.753833 13.285720 48 H 7.826670 7.162480 6.520211 8.117441 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654943 9.149050 2.249733 10.010223 0.000000 46 H 8.508123 8.074525 4.798809 7.531659 4.298448 47 H 13.207341 11.061475 4.700639 11.199054 2.451514 48 H 10.550391 10.211715 6.348172 9.065160 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118627642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000473 -0.000003138 -0.000002101 2 9 0.000000314 -0.000002329 -0.000000736 3 9 -0.000000125 0.000001419 -0.000000204 4 8 -0.000000196 0.000001480 0.000000598 5 7 0.000000133 -0.000001053 0.000002804 6 7 0.000000020 -0.000000238 -0.000001368 7 7 -0.000000265 0.000000433 0.000003792 8 7 -0.000000084 -0.000001002 0.000005176 9 7 -0.000000298 0.000002436 -0.000000022 10 6 0.000000022 0.000000094 0.000000087 11 6 0.000000131 -0.000000391 -0.000001657 12 6 0.000000112 -0.000001346 0.000001325 13 6 -0.000000004 0.000000422 0.000000017 14 6 -0.000000019 0.000001095 -0.000002853 15 6 0.000000241 -0.000001053 -0.000001694 16 6 0.000000062 -0.000000802 -0.000000372 17 6 -0.000000314 0.000001994 0.000000259 18 6 0.000000143 -0.000001221 -0.000001451 19 6 0.000000048 -0.000000483 -0.000000530 20 6 -0.000000306 0.000002336 0.000000302 21 6 0.000000040 -0.000001893 0.000003901 22 6 0.000000398 -0.000002822 -0.000001829 23 6 -0.000000115 0.000001102 -0.000000157 24 6 0.000000074 -0.000000449 -0.000001170 25 6 -0.000000166 0.000000149 0.000005156 26 6 0.000000322 -0.000001331 -0.000001260 27 6 -0.000000094 0.000001253 -0.000000825 28 6 0.000000138 -0.000000578 -0.000001127 29 6 -0.000000100 0.000001980 -0.000000386 30 6 -0.000000087 0.000001055 -0.000000569 31 6 -0.000000342 0.000001776 -0.000000211 32 1 0.000000233 -0.000001354 -0.000002128 33 1 0.000000121 -0.000001504 0.000001430 34 1 0.000000258 -0.000002523 0.000000911 35 1 -0.000000153 0.000002075 -0.000002450 36 1 -0.000000090 0.000001575 -0.000002917 37 1 0.000000069 0.000000725 -0.000004104 38 1 -0.000000260 0.000001543 0.000001812 39 1 -0.000000372 0.000002950 0.000000653 40 1 0.000000215 -0.000001456 -0.000000818 41 1 -0.000000443 0.000003568 0.000000551 42 1 0.000000198 -0.000003066 0.000003515 43 1 0.000000543 -0.000003809 -0.000002011 44 1 -0.000000382 0.000001179 0.000006103 45 1 0.000000367 -0.000002646 -0.000001591 46 1 -0.000000227 0.000001922 -0.000000650 47 1 0.000000169 -0.000001330 -0.000001098 48 1 -0.000000402 0.000003255 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000025 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= -1.64D-11 DEPred=-2.78D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.63292255D-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: 0.73072 0.26928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 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0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D10 -0.98138 -0.00000 -0.00000 -0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 -0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 -0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 -0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D24 0.00592 0.00000 -0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24692 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 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0.00000 1.01962 D60 -3.11780 -0.00000 -0.00000 0.00000 -0.00000 -3.11780 D61 1.06215 -0.00000 -0.00000 0.00000 -0.00000 1.06215 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92782 -0.00000 -0.00000 0.00000 -0.00000 1.92782 D64 -1.24511 -0.00000 -0.00000 0.00000 -0.00000 -1.24511 D65 -2.17214 -0.00000 -0.00000 0.00000 -0.00000 -2.17214 D66 0.93812 -0.00000 -0.00000 0.00000 -0.00000 0.93812 D67 -0.10990 -0.00000 -0.00000 0.00000 -0.00000 -0.10990 D68 3.00036 -0.00000 -0.00000 0.00000 -0.00000 3.00036 D69 -0.00118 -0.00000 0.00000 -0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 -0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11763 -0.00000 -0.00000 -0.00000 -0.00000 -3.11763 D90 0.02431 -0.00000 -0.00000 -0.00000 -0.00000 0.02431 D91 0.02309 -0.00000 -0.00000 -0.00000 -0.00000 0.02309 D92 -3.11814 -0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.969342D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562759 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010383 -1.112131 -1.438023 4 8 0 -0.873535 0.290045 -1.258587 5 7 0 -2.130543 2.040723 0.730533 6 7 0 1.550232 -1.017785 0.229946 7 7 0 -1.823190 2.743056 -0.382415 8 7 0 -3.484562 3.761613 0.750815 9 7 0 8.660741 0.930155 -1.670599 10 6 0 -1.561269 -0.209901 -0.138846 11 6 0 -0.886744 -1.562353 0.256229 12 6 0 -1.438021 0.801601 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513848 -0.940632 15 6 0 0.478387 -1.383435 0.866274 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519364 -0.242664 -1.770085 18 6 0 2.652129 -0.968650 1.055303 19 6 0 -5.304184 -1.134721 0.170924 20 6 0 -4.851020 -0.456760 -2.113534 21 6 0 -3.121958 2.659742 1.390042 22 6 0 2.404190 -1.316184 2.361076 23 6 0 -5.722444 -0.899764 -1.130601 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665483 3.762671 -0.326770 26 6 0 5.113890 -0.523117 1.273421 27 6 0 4.033610 -0.211596 -0.863679 28 6 0 6.325803 -0.139722 0.723530 29 6 0 5.240577 0.173430 -1.425462 30 6 0 6.396671 0.211814 -0.633143 31 6 0 7.644505 0.607715 -1.204980 32 1 0 -1.527095 -2.012024 1.021022 33 1 0 -0.380010 1.026583 1.182294 34 1 0 -1.859184 0.401382 1.947530 35 1 0 -0.152176 -2.100714 -1.710638 36 1 0 -1.796864 -2.678094 -1.370166 37 1 0 -0.403993 -3.479862 -0.623401 38 1 0 -1.072143 1.245321 -1.315341 39 1 0 -2.815610 0.095405 -2.522219 40 1 0 -5.989095 -1.482389 0.935037 41 1 0 -5.210907 -0.286380 -3.121921 42 1 0 -3.535362 2.283124 2.315315 43 1 0 3.087302 -1.361173 3.197150 44 1 0 -2.679768 4.528945 -1.089818 45 1 0 5.081132 -0.792764 2.323736 46 1 0 3.135051 -0.242826 -1.469282 47 1 0 7.219538 -0.111123 1.337579 48 1 0 5.294147 0.445215 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076034 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130622 4.811774 7 N 5.930797 4.755720 6.548568 2.772506 1.351440 8 N 7.156600 5.002024 6.401235 4.786120 2.189804 9 N 9.352698 12.862527 15.805352 9.564617 11.110833 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260414 9.980050 4.400989 5.660014 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140565 5.872929 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141176 5.200953 6.618790 25 C 7.072930 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437720 6.551454 7.703883 27 C 4.977163 8.087436 11.095523 4.948501 6.753609 28 C 6.077531 9.996659 13.545175 7.479569 8.732937 29 C 6.294672 9.450563 12.318233 6.117500 7.903702 30 C 6.767082 10.331808 13.496287 7.297478 8.827112 31 C 8.191656 11.723305 14.757301 8.524130 10.067338 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596912 2.072905 34 H 3.416395 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784360 3.888801 5.444046 3.110439 5.176052 37 H 3.821334 4.585816 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866910 3.475089 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186140 6.699478 44 H 8.006096 6.396807 7.120197 4.610774 3.131545 45 H 4.433169 8.677569 12.667185 7.033034 7.910449 46 H 4.909699 7.483612 10.182657 4.049333 6.146565 47 H 6.775566 10.845073 14.532606 8.508750 9.613686 48 H 7.118541 9.938464 12.445915 6.288282 8.242757 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717222 12.703889 0.000000 10 C 3.235757 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453250 1.547258 13 C 4.676122 3.424842 4.416672 11.841358 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317745 4.702919 12.939629 2.577687 17 C 5.504701 3.703668 4.731847 12.236844 2.548754 18 C 1.377609 5.989347 7.754165 6.865815 4.444594 19 C 6.855667 5.240291 5.255605 14.236363 3.867901 20 C 6.839786 4.733218 5.278862 13.589975 3.844840 21 C 6.058002 2.198941 1.324467 12.295975 3.606674 22 C 2.315168 6.471083 7.940677 7.774630 4.816465 23 C 7.399786 5.388330 5.502388 14.509177 4.332998 24 C 2.454814 6.710192 8.605038 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752122 4.127460 26 C 3.746091 7.844283 9.621092 4.833157 6.830106 27 C 2.830746 6.577515 8.655397 4.833741 5.641636 28 C 4.880646 8.714334 10.557671 3.511186 7.934388 29 C 4.216399 7.588659 9.681905 3.511445 6.933068 30 C 5.073934 8.604427 10.590334 2.591977 7.984421 31 C 6.468495 9.740305 11.731510 1.163402 9.303301 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480690 2.160943 34 H 4.072867 3.303541 3.919839 11.137292 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066671 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792942 1.917716 4.052220 9.744463 1.934181 39 H 5.279600 3.545944 4.959973 11.538141 2.710545 40 H 7.586465 6.078226 5.814308 15.074064 4.730549 41 H 7.581752 5.306506 5.862133 14.000318 4.714281 42 H 6.411555 3.228129 2.153177 12.902053 4.016855 43 H 3.359285 7.332866 8.684290 7.746508 5.836395 44 H 7.099358 2.103221 2.150447 11.911999 4.961052 45 H 4.111186 8.215531 9.827896 5.633539 7.108131 46 H 2.449406 5.889052 8.048828 5.652403 4.881246 47 H 5.847215 9.637201 11.398251 3.494347 8.904614 48 H 4.844644 7.766133 9.923004 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689087 8.337990 6.625884 4.732209 27 C 5.223852 5.876588 7.086689 5.359266 4.123779 28 C 7.366348 7.826508 9.445899 7.697995 5.979922 29 C 6.586736 7.141810 8.356882 6.633977 5.509477 30 C 7.548959 8.030026 9.459893 7.706669 6.310242 31 C 8.923370 9.354404 10.760403 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626150 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835699 8.595089 6.947574 4.863984 46 H 4.570927 5.312976 6.256305 4.578614 3.716675 47 H 8.305853 8.711130 10.422624 8.681129 6.876337 48 H 7.049106 7.595927 8.616018 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827691 4.543821 4.997729 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276025 9.177970 25 C 4.912270 4.342231 7.250691 5.585238 5.076682 26 C 9.127135 9.158311 2.511244 10.494085 10.524985 27 C 8.141424 7.607230 2.482763 9.440178 8.975461 28 C 10.326673 10.156575 3.780619 11.685546 11.535633 29 C 9.462892 8.776586 3.762792 10.744845 10.134640 30 C 10.483245 9.991342 4.273867 11.805493 11.364378 31 C 11.829923 11.210462 5.702423 13.137646 12.573652 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130164 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102585 4.405543 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593658 44 H 5.798577 4.892436 7.953252 6.368213 5.533497 45 H 9.240337 9.540991 2.745890 10.611612 10.883469 46 H 7.391784 6.661210 2.670874 8.643288 8.014871 47 H 11.250937 11.180290 4.655777 12.619526 12.558981 48 H 9.811059 8.868323 4.630101 11.037136 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823407 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946825 0.000000 26 C 8.830254 3.025628 11.106185 1.403779 9.024812 27 C 8.032807 3.778118 9.783937 1.403216 7.807747 28 C 9.876306 4.409611 12.213752 2.425955 9.857739 29 C 9.167377 4.960032 11.019371 2.426836 8.751889 30 C 10.034437 5.219198 12.180149 2.803776 9.737817 31 C 11.263289 6.624127 13.451891 4.232350 10.817617 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198226 3.824898 6.132039 4.663774 3.871284 34 H 2.646807 4.614911 5.108097 6.065293 4.137732 35 H 6.410598 4.871278 5.727706 4.901455 6.527717 36 H 6.153626 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634059 5.932966 5.355662 7.593195 38 H 3.677149 5.671176 5.124532 5.635066 3.138957 39 H 4.687799 7.285977 3.372928 7.434839 4.276842 40 H 5.058138 8.515188 2.162733 9.989959 6.336340 41 H 5.779373 9.439992 2.145523 9.850648 5.539573 42 H 1.081145 6.945170 5.175756 8.213045 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471500 44 H 3.136743 8.480614 6.223377 8.508384 1.081491 45 H 8.948869 2.727890 11.342890 2.165832 9.369483 46 H 7.466646 4.044490 8.888279 2.147339 7.141115 47 H 10.706399 5.068264 13.198817 3.408811 10.746626 48 H 9.522006 5.902193 11.179443 3.409985 8.886697 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520830 8.394509 33 H 5.709012 5.019874 6.821925 6.254539 7.062794 34 H 7.066320 6.557718 8.293671 7.863564 8.651875 35 H 6.254988 4.669787 7.192696 5.859594 7.028241 36 H 7.706556 6.350950 8.763824 7.593407 8.719448 37 H 6.541201 5.516486 7.632884 6.771338 7.738061 38 H 6.935133 5.328726 7.797753 6.404023 7.570780 39 H 8.812856 7.053852 9.703381 8.130875 9.404695 40 H 11.149484 10.261818 12.389681 11.593930 12.599075 41 H 11.223926 9.516635 12.161607 10.598251 11.881838 42 H 9.152600 8.580150 10.278450 9.770431 10.565463 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583805 8.221515 10.304610 9.045166 10.061208 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382563 3.251913 0.000000 34 H 10.015038 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045708 2.473871 4.854807 4.877635 1.774132 38 H 8.740633 4.034336 2.600976 3.460924 3.492643 39 H 10.555169 4.319269 4.530194 4.581161 3.546193 40 H 13.957910 4.494146 6.149626 4.650796 6.438287 41 H 13.028265 5.806230 6.602099 6.116078 5.556464 42 H 11.840139 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667255 5.397765 5.926847 44 H 11.044451 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868303 7.052339 6.736053 46 H 4.596569 5.573803 4.582348 6.085392 3.783631 47 H 2.676179 8.956406 7.685806 9.113610 8.221451 48 H 2.676178 8.048919 6.775338 8.409829 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701602 43 H 6.815403 5.592369 6.667636 8.347285 9.354829 44 H 7.266328 8.338926 3.662991 4.661170 7.154566 45 H 8.031576 6.781792 7.433671 9.307559 11.178282 46 H 5.501285 4.870190 4.465284 6.052557 9.516685 47 H 9.757905 8.562247 8.810783 10.753831 13.285721 48 H 7.826669 7.162478 6.520211 8.117439 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610402 0.000000 44 H 5.807190 4.167815 9.291430 0.000000 45 H 11.654942 9.149050 2.249733 10.010220 0.000000 46 H 8.508121 8.074528 4.798809 7.531660 4.298448 47 H 13.207339 11.061476 4.700639 11.199050 2.451514 48 H 10.550389 10.211718 6.348172 9.065161 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118445485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000452 -0.000003146 -0.000002114 2 9 0.000000322 -0.000002305 -0.000000784 3 9 -0.000000172 0.000001412 -0.000000197 4 8 -0.000000207 0.000001483 0.000000592 5 7 0.000000055 -0.000001026 0.000002912 6 7 0.000000085 -0.000000229 -0.000001361 7 7 -0.000000247 0.000000351 0.000003730 8 7 -0.000000055 -0.000001082 0.000005233 9 7 -0.000000264 0.000002446 -0.000000015 10 6 -0.000000005 0.000000075 0.000000087 11 6 0.000000121 -0.000000384 -0.000001671 12 6 0.000000120 -0.000001338 0.000001310 13 6 -0.000000053 0.000000419 0.000000010 14 6 -0.000000023 0.000001091 -0.000002856 15 6 0.000000197 -0.000001064 -0.000001654 16 6 0.000000108 -0.000000788 -0.000000377 17 6 -0.000000260 0.000001976 0.000000321 18 6 0.000000188 -0.000001193 -0.000001467 19 6 0.000000082 -0.000000472 -0.000000487 20 6 -0.000000301 0.000002337 0.000000273 21 6 0.000000104 -0.000001863 0.000003889 22 6 0.000000414 -0.000002828 -0.000001860 23 6 -0.000000117 0.000001104 -0.000000157 24 6 0.000000089 -0.000000446 -0.000001161 25 6 -0.000000248 0.000000216 0.000005157 26 6 0.000000247 -0.000001380 -0.000001287 27 6 -0.000000116 0.000001266 -0.000000763 28 6 0.000000123 -0.000000632 -0.000001050 29 6 -0.000000178 0.000002014 -0.000000414 30 6 -0.000000074 0.000001069 -0.000000588 31 6 -0.000000314 0.000001786 -0.000000240 32 1 0.000000240 -0.000001353 -0.000002134 33 1 0.000000124 -0.000001497 0.000001428 34 1 0.000000268 -0.000002512 0.000000897 35 1 -0.000000154 0.000002073 -0.000002445 36 1 -0.000000082 0.000001576 -0.000002914 37 1 0.000000068 0.000000722 -0.000004103 38 1 -0.000000261 0.000001542 0.000001806 39 1 -0.000000379 0.000002938 0.000000646 40 1 0.000000207 -0.000001452 -0.000000814 41 1 -0.000000451 0.000003564 0.000000540 42 1 0.000000238 -0.000003039 0.000003469 43 1 0.000000538 -0.000003814 -0.000002015 44 1 -0.000000385 0.000001178 0.000006086 45 1 0.000000377 -0.000002667 -0.000001614 46 1 -0.000000216 0.000001946 -0.000000644 47 1 0.000000193 -0.000001352 -0.000001093 48 1 -0.000000401 0.000003283 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000054 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 4.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.03080576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12982 0.87018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.791792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562758 2 9 0 -3.569173 -1.142496 1.732032 3 9 0 -7.010384 -1.112131 -1.438021 4 8 0 -0.873535 0.290044 -1.258588 5 7 0 -2.130543 2.040723 0.730532 6 7 0 1.550232 -1.017785 0.229945 7 7 0 -1.823192 2.743056 -0.382416 8 7 0 -3.484562 3.761613 0.750814 9 7 0 8.660742 0.930155 -1.670597 10 6 0 -1.561269 -0.209900 -0.138846 11 6 0 -0.886744 -1.562353 0.256228 12 6 0 -1.438020 0.801601 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513848 -0.940633 15 6 0 0.478387 -1.383435 0.866274 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519364 -0.242664 -1.770085 18 6 0 2.652129 -0.968650 1.055303 19 6 0 -5.304183 -1.134720 0.170926 20 6 0 -4.851021 -0.456761 -2.113534 21 6 0 -3.121957 2.659743 1.390042 22 6 0 2.404189 -1.316184 2.361076 23 6 0 -5.722445 -0.899764 -1.130600 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665484 3.762670 -0.326771 26 6 0 5.113891 -0.523118 1.273421 27 6 0 4.033610 -0.211594 -0.863679 28 6 0 6.325803 -0.139724 0.723530 29 6 0 5.240578 0.173432 -1.425461 30 6 0 6.396671 0.211814 -0.633142 31 6 0 7.644505 0.607716 -1.204979 32 1 0 -1.527095 -2.012024 1.021021 33 1 0 -0.380009 1.026583 1.182292 34 1 0 -1.859182 0.401382 1.947530 35 1 0 -0.152176 -2.100714 -1.710638 36 1 0 -1.796864 -2.678094 -1.370167 37 1 0 -0.403993 -3.479862 -0.623402 38 1 0 -1.072144 1.245321 -1.315342 39 1 0 -2.815611 0.095404 -2.522220 40 1 0 -5.989094 -1.482388 0.935038 41 1 0 -5.210908 -0.286381 -3.121921 42 1 0 -3.535360 2.283125 2.315316 43 1 0 3.087302 -1.361174 3.197149 44 1 0 -2.679770 4.528943 -1.089820 45 1 0 5.081132 -0.792767 2.323736 46 1 0 3.135051 -0.242823 -1.469282 47 1 0 7.219538 -0.111126 1.337579 48 1 0 5.294147 0.445218 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076035 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130622 4.811774 7 N 5.930798 4.755719 6.548567 2.772506 1.351440 8 N 7.156600 5.002023 6.401234 4.786121 2.189804 9 N 9.352697 12.862526 15.805354 9.564618 11.110833 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672702 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959388 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140565 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141176 5.200954 6.618790 25 C 7.072930 5.395923 6.623950 4.017274 2.090252 26 C 4.702433 8.717198 12.437720 6.551455 7.703884 27 C 4.977163 8.087435 11.095524 4.948502 6.753609 28 C 6.077531 9.996659 13.545175 7.479570 8.732937 29 C 6.294672 9.450562 12.318234 6.117501 7.903702 30 C 6.767082 10.331808 13.496288 7.297479 8.827112 31 C 8.191656 11.723304 14.757302 8.524130 10.067338 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271156 3.895880 7.443252 2.596912 2.072905 34 H 3.416395 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944293 6.934453 2.537801 5.198534 36 H 4.784360 3.888802 5.444046 3.110439 5.176052 37 H 3.821334 4.585817 7.064995 3.851769 5.940621 38 H 5.208344 4.606877 6.390252 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866909 3.475089 6.139307 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186141 6.699478 44 H 8.006097 6.396805 7.120195 4.610774 3.131544 45 H 4.433169 8.677569 12.667185 7.033035 7.910451 46 H 4.909699 7.483611 10.182658 4.049333 6.146564 47 H 6.775566 10.845073 14.532607 8.508752 9.613687 48 H 7.118542 9.938463 12.445916 6.288282 8.242756 6 7 8 9 10 6 N 0.000000 7 N 5.089096 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717224 12.703889 0.000000 10 C 3.235757 2.974539 4.501497 10.398821 0.000000 11 C 2.497218 4.452117 5.944568 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424841 4.416672 11.841358 1.535096 14 C 3.026083 5.383555 7.029981 10.099541 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317744 4.702918 12.939629 2.577687 17 C 5.504701 3.703667 4.731848 12.236845 2.548755 18 C 1.377609 5.989349 7.754165 6.865815 4.444594 19 C 6.855667 5.240290 5.255604 14.236364 3.867901 20 C 6.839786 4.733217 5.278862 13.589976 3.844841 21 C 6.058002 2.198941 1.324467 12.295974 3.606674 22 C 2.315168 6.471084 7.940677 7.774630 4.816465 23 C 7.399786 5.388329 5.502388 14.509178 4.332998 24 C 2.454814 6.710193 8.605038 5.395752 5.557412 25 C 6.398043 1.323694 1.353544 11.752123 4.127460 26 C 3.746091 7.844285 9.621093 4.833156 6.830107 27 C 2.830747 6.577515 8.655396 4.833741 5.641636 28 C 4.880646 8.714337 10.557672 3.511186 7.934389 29 C 4.216399 7.588659 9.681905 3.511445 6.933068 30 C 5.073934 8.604429 10.590334 2.591977 7.984421 31 C 6.468495 9.740307 11.731511 1.163402 9.303301 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968542 2.734478 4.159905 9.480689 2.160942 34 H 4.072866 3.303541 3.919839 11.137291 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510463 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792943 1.917716 4.052221 9.744465 1.934181 39 H 5.279601 3.545944 4.959974 11.538143 2.710545 40 H 7.586465 6.078224 5.814308 15.074064 4.730549 41 H 7.581753 5.306505 5.862133 14.000320 4.714281 42 H 6.411554 3.228129 2.153177 12.902051 4.016855 43 H 3.359286 7.332867 8.684290 7.746508 5.836395 44 H 7.099359 2.103221 2.150446 11.912002 4.961052 45 H 4.111186 8.215534 9.827898 5.633539 7.108132 46 H 2.449406 5.889051 8.048827 5.652403 4.881246 47 H 5.847215 9.637204 11.398253 3.494347 8.904615 48 H 4.844644 7.766133 9.923003 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583209 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147332 26 C 6.174326 6.689087 8.337990 6.625884 4.732209 27 C 5.223852 5.876587 7.086689 5.359267 4.123780 28 C 7.366348 7.826508 9.445899 7.697995 5.979922 29 C 6.586736 7.141809 8.356882 6.633978 5.509477 30 C 7.548959 8.030025 9.459893 7.706670 6.310242 31 C 8.923370 9.354403 10.760403 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092844 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626149 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835700 8.595090 6.947574 4.863984 46 H 4.570928 5.312974 6.256305 4.578615 3.716676 47 H 8.305853 8.711130 10.422625 8.681129 6.876337 48 H 7.049106 7.595925 8.616018 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997730 22 C 6.662660 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276025 9.177970 25 C 4.912269 4.342231 7.250692 5.585237 5.076681 26 C 9.127135 9.158312 2.511244 10.494085 10.524986 27 C 8.141424 7.607231 2.482764 9.440178 8.975462 28 C 10.326673 10.156576 3.780619 11.685546 11.535634 29 C 9.462892 8.776587 3.762792 10.744845 10.134641 30 C 10.483245 9.991344 4.273867 11.805493 11.364380 31 C 11.829923 11.210463 5.702423 13.137646 12.573653 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122094 4.798436 4.169408 5.116615 35 H 4.551066 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579936 38 H 4.022992 2.899962 4.938809 5.077770 4.220676 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803162 7.102584 4.405544 5.371467 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798576 4.892435 7.953253 6.368211 5.533495 45 H 9.240337 9.540992 2.745891 10.611612 10.883470 46 H 7.391784 6.661211 2.670874 8.643289 8.014872 47 H 11.250936 11.180291 4.655777 12.619526 12.558982 48 H 9.811059 8.868324 4.630101 11.037136 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823407 2.538618 9.812041 0.000000 25 C 2.090996 7.662955 5.632889 7.946826 0.000000 26 C 8.830254 3.025628 11.106185 1.403779 9.024814 27 C 8.032806 3.778118 9.783938 1.403216 7.807747 28 C 9.876306 4.409611 12.213752 2.425955 9.857742 29 C 9.167376 4.960032 11.019372 2.426836 8.751889 30 C 10.034436 5.219198 12.180149 2.803776 9.737818 31 C 11.263288 6.624126 13.451891 4.232350 10.817619 32 H 4.950269 4.211286 4.844333 5.688427 6.038175 33 H 3.198225 3.824899 6.132039 4.663774 3.871284 34 H 2.646806 4.614910 5.108098 6.065292 4.137732 35 H 6.410598 4.871278 5.727707 4.901455 6.527716 36 H 6.153627 5.781506 4.316253 6.398550 6.582295 37 H 7.009710 4.634059 5.932966 5.355662 7.593195 38 H 3.677149 5.671177 5.124531 5.635068 3.138957 39 H 4.687800 7.285978 3.372928 7.434840 4.276841 40 H 5.058137 8.515187 2.162733 9.989959 6.336338 41 H 5.779374 9.439992 2.145523 9.850649 5.539572 42 H 1.081145 6.945168 5.175757 8.213044 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471502 44 H 3.136743 8.480616 6.223375 8.508386 1.081491 45 H 8.948870 2.727890 11.342890 2.165832 9.369486 46 H 7.466644 4.044491 8.888279 2.147339 7.141114 47 H 10.706399 5.068264 13.198818 3.408811 10.746629 48 H 9.522005 5.902193 11.179445 3.409985 8.886697 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709012 5.019873 6.821925 6.254538 7.062793 34 H 7.066319 6.557716 8.293670 7.863563 8.651874 35 H 6.254988 4.669788 7.192696 5.859595 7.028241 36 H 7.706556 6.350951 8.763824 7.593407 8.719448 37 H 6.541201 5.516487 7.632883 6.771339 7.738061 38 H 6.935135 5.328727 7.797755 6.404024 7.570781 39 H 8.812858 7.053853 9.703383 8.130876 9.404696 40 H 11.149483 10.261818 12.389681 11.593931 12.599075 41 H 11.223927 9.516637 12.161608 10.598253 11.881840 42 H 9.152600 8.580148 10.278449 9.770430 10.565461 43 H 2.917213 4.325200 4.254248 5.325424 5.300693 44 H 9.583809 8.221516 10.304613 9.045167 10.061210 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382562 3.251914 0.000000 34 H 10.015037 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740635 4.034336 2.600976 3.460924 3.492642 39 H 10.555171 4.319269 4.530194 4.581161 3.546193 40 H 13.957910 4.494146 6.149626 4.650796 6.438288 41 H 13.028267 5.806229 6.602099 6.116078 5.556465 42 H 11.840138 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397764 5.926847 44 H 11.044454 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844875 5.868304 7.052339 6.736053 46 H 4.596569 5.573803 4.582345 6.085390 3.783632 47 H 2.676179 8.956406 7.685807 9.113609 8.221451 48 H 2.676178 8.048919 6.775336 8.409827 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187040 4.508453 5.357790 4.701603 43 H 6.815403 5.592369 6.667637 8.347286 9.354828 44 H 7.266327 8.338925 3.662990 4.661169 7.154564 45 H 8.031575 6.781792 7.433673 9.307561 11.178281 46 H 5.501286 4.870192 4.465284 6.052558 9.516686 47 H 9.757905 8.562246 8.810785 10.753833 13.285721 48 H 7.826670 7.162480 6.520212 8.117441 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807189 4.167815 9.291432 0.000000 45 H 11.654943 9.149050 2.249733 10.010224 0.000000 46 H 8.508122 8.074526 4.798809 7.531659 4.298448 47 H 13.207341 11.061475 4.700639 11.199054 2.451514 48 H 10.550391 10.211716 6.348172 9.065161 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118512552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1469 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2321 1829. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003136 -0.000002098 2 9 0.000000309 -0.000002339 -0.000000734 3 9 -0.000000144 0.000001416 -0.000000219 4 8 -0.000000207 0.000001481 0.000000607 5 7 0.000000048 -0.000001017 0.000002850 6 7 0.000000058 -0.000000250 -0.000001377 7 7 -0.000000172 0.000000413 0.000003843 8 7 -0.000000107 -0.000001068 0.000005221 9 7 -0.000000315 0.000002428 -0.000000043 10 6 -0.000000002 0.000000078 0.000000091 11 6 0.000000109 -0.000000384 -0.000001662 12 6 0.000000088 -0.000001362 0.000001328 13 6 -0.000000031 0.000000423 0.000000001 14 6 -0.000000022 0.000001090 -0.000002858 15 6 0.000000206 -0.000001061 -0.000001672 16 6 0.000000091 -0.000000777 -0.000000431 17 6 -0.000000270 0.000001993 0.000000325 18 6 0.000000185 -0.000001198 -0.000001452 19 6 0.000000060 -0.000000493 -0.000000519 20 6 -0.000000290 0.000002349 0.000000294 21 6 0.000000016 -0.000001944 0.000003868 22 6 0.000000407 -0.000002816 -0.000001849 23 6 -0.000000130 0.000001094 -0.000000133 24 6 0.000000086 -0.000000440 -0.000001173 25 6 -0.000000143 0.000000207 0.000005146 26 6 0.000000249 -0.000001319 -0.000001253 27 6 -0.000000122 0.000001203 -0.000000775 28 6 0.000000113 -0.000000583 -0.000001008 29 6 -0.000000205 0.000001947 -0.000000448 30 6 -0.000000113 0.000001050 -0.000000559 31 6 -0.000000175 0.000001829 -0.000000266 32 1 0.000000247 -0.000001351 -0.000002134 33 1 0.000000126 -0.000001496 0.000001442 34 1 0.000000267 -0.000002505 0.000000873 35 1 -0.000000158 0.000002072 -0.000002446 36 1 -0.000000079 0.000001575 -0.000002910 37 1 0.000000071 0.000000722 -0.000004104 38 1 -0.000000248 0.000001545 0.000001811 39 1 -0.000000374 0.000002946 0.000000660 40 1 0.000000210 -0.000001459 -0.000000820 41 1 -0.000000448 0.000003573 0.000000535 42 1 0.000000216 -0.000003046 0.000003447 43 1 0.000000539 -0.000003809 -0.000002021 44 1 -0.000000372 0.000001202 0.000006090 45 1 0.000000370 -0.000002630 -0.000001607 46 1 -0.000000211 0.000001913 -0.000000645 47 1 0.000000193 -0.000001318 -0.000001086 48 1 -0.000000395 0.000003252 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 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 0.000000054 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= -4.59D-11 DEPred=-1.79D-12 R= 2.56D+01 Trust test= 2.56D+01 RLast= 4.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.38081375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54537 0.45463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.710434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714679 2.562760 2 9 0 -3.569175 -1.142499 1.732032 3 9 0 -7.010382 -1.112131 -1.438026 4 8 0 -0.873534 0.290045 -1.258585 5 7 0 -2.130543 2.040723 0.730534 6 7 0 1.550231 -1.017785 0.229947 7 7 0 -1.823185 2.743058 -0.382412 8 7 0 -3.484563 3.761613 0.750811 9 7 0 8.660739 0.930155 -1.670603 10 6 0 -1.561269 -0.209901 -0.138844 11 6 0 -0.886744 -1.562353 0.256231 12 6 0 -1.438022 0.801600 1.025495 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513849 -0.940629 15 6 0 0.478388 -1.383435 0.866276 16 6 0 -3.968977 -0.907365 0.461950 17 6 0 -3.519362 -0.242663 -1.770084 18 6 0 2.652129 -0.968650 1.055303 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851018 -0.456760 -2.113535 21 6 0 -3.121962 2.659741 1.390039 22 6 0 2.404190 -1.316184 2.361077 23 6 0 -5.722444 -0.899764 -1.130603 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665479 3.762672 -0.326770 26 6 0 5.113891 -0.523118 1.273420 27 6 0 4.033609 -0.211594 -0.863679 28 6 0 6.325803 -0.139723 0.723528 29 6 0 5.240575 0.173432 -1.425462 30 6 0 6.396670 0.211814 -0.633145 31 6 0 7.644503 0.607716 -1.204983 32 1 0 -1.527095 -2.012023 1.021025 33 1 0 -0.380012 1.026582 1.182298 34 1 0 -1.859187 0.401381 1.947531 35 1 0 -0.152176 -2.100715 -1.710635 36 1 0 -1.796864 -2.678095 -1.370163 37 1 0 -0.403993 -3.479863 -0.623398 38 1 0 -1.072140 1.245322 -1.315338 39 1 0 -2.815609 0.095406 -2.522218 40 1 0 -5.989095 -1.482390 0.935034 41 1 0 -5.210905 -0.286379 -3.121923 42 1 0 -3.535370 2.283121 2.315309 43 1 0 3.087303 -1.361173 3.197150 44 1 0 -2.679760 4.528947 -1.089817 45 1 0 5.081133 -0.792766 2.323735 46 1 0 3.135049 -0.242823 -1.469281 47 1 0 7.219539 -0.111125 1.337576 48 1 0 5.294144 0.445218 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633946 6.201288 2.932838 0.000000 6 N 2.562360 5.336678 8.722107 3.130620 4.811773 7 N 5.930796 4.755723 6.548573 2.772507 1.351440 8 N 7.156602 5.002026 6.401233 4.786118 2.189804 9 N 9.352698 12.862527 15.805350 9.564615 11.110832 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260416 9.980050 4.400987 5.660014 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661238 21 C 5.959391 3.843694 6.111038 4.205484 1.342028 22 C 1.711999 6.008906 10.154260 5.140564 5.872930 23 C 7.497777 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141175 5.200951 6.618790 25 C 7.072930 5.395927 6.623955 4.017273 2.090252 26 C 4.702433 8.717201 12.437720 6.551453 7.703884 27 C 4.977163 8.087436 11.095521 4.948499 6.753608 28 C 6.077531 9.996661 13.545174 7.479567 8.732937 29 C 6.294672 9.450563 12.318230 6.117498 7.903701 30 C 6.767082 10.331809 13.496285 7.297476 8.827111 31 C 8.191656 11.723305 14.757298 8.524127 10.067337 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271154 3.895880 7.443252 2.596913 2.072905 34 H 3.416398 2.313886 6.347246 3.356052 2.059650 35 H 4.384920 4.944291 6.934450 2.537802 5.198534 36 H 4.784359 3.888798 5.444045 3.110441 5.176052 37 H 3.821333 4.585815 7.064995 3.851770 5.940621 38 H 5.208342 4.606878 6.390255 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851489 40 H 6.938210 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453939 42 H 5.866915 3.475087 6.139297 4.881644 2.131621 43 H 2.446120 6.819317 11.113511 6.186139 6.699479 44 H 8.006095 6.396810 7.120203 4.610773 3.131544 45 H 4.433169 8.677572 12.667185 7.033033 7.910451 46 H 4.909699 7.483611 10.182654 4.049330 6.146562 47 H 6.775566 10.845076 14.532606 8.508749 9.613687 48 H 7.118541 9.938463 12.445911 6.288279 8.242755 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717216 12.703888 0.000000 10 C 3.235756 2.974541 4.501496 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453250 1.547258 13 C 4.676121 3.424846 4.416670 11.841356 1.535096 14 C 3.026083 5.383557 7.029980 10.099540 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525186 4.317749 4.702919 12.939629 2.577687 17 C 5.504700 3.703672 4.731844 12.236841 2.548755 18 C 1.377609 5.989344 7.754166 6.865815 4.444593 19 C 6.855667 5.240296 5.255604 14.236362 3.867901 20 C 6.839785 4.733223 5.278859 13.589971 3.844841 21 C 6.058003 2.198941 1.324467 12.295976 3.606673 22 C 2.315168 6.471080 7.940679 7.774631 4.816465 23 C 7.399786 5.388335 5.502387 14.509175 4.332998 24 C 2.454814 6.710187 8.605038 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752117 4.127460 26 C 3.746091 7.844279 9.621094 4.833156 6.830106 27 C 2.830746 6.577509 8.655395 4.833741 5.641635 28 C 4.880646 8.714330 10.557673 3.511186 7.934388 29 C 4.216399 7.588653 9.681903 3.511445 6.933067 30 C 5.073934 8.604422 10.590333 2.591977 7.984420 31 C 6.468495 9.740300 11.731509 1.163402 9.303300 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968543 2.734476 4.159905 9.480692 2.160943 34 H 4.072869 3.303541 3.919839 11.137295 2.194398 35 H 2.799426 5.293259 7.178468 9.319617 2.833946 36 H 4.064484 5.510467 6.986894 11.066671 2.768327 37 H 3.257149 6.387247 7.988575 10.134805 3.502390 38 H 3.792939 1.917716 4.052218 9.744459 1.934181 39 H 5.279599 3.545947 4.959969 11.538137 2.710545 40 H 7.586465 6.078230 5.814309 15.074063 4.730549 41 H 7.581751 5.306510 5.862129 14.000314 4.714281 42 H 6.411557 3.228129 2.153177 12.902058 4.016853 43 H 3.359285 7.332863 8.684293 7.746508 5.836395 44 H 7.099355 2.103221 2.150446 11.911991 4.961053 45 H 4.111186 8.215528 9.827900 5.633539 7.108131 46 H 2.449406 5.889046 8.048824 5.652403 4.881244 47 H 5.847215 9.637198 11.398253 3.494347 8.904614 48 H 4.844643 7.766127 9.923001 3.495020 7.271900 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147330 26 C 6.174326 6.689089 8.337990 6.625883 4.732209 27 C 5.223851 5.876588 7.086687 5.359266 4.123779 28 C 7.366348 7.826510 9.445898 7.697994 5.979922 29 C 6.586736 7.141810 8.356880 6.633977 5.509477 30 C 7.548959 8.030027 9.459892 7.706669 6.310241 31 C 8.923370 9.354405 10.760401 9.011877 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828875 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733061 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943550 6.408207 5.626152 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490816 4.462014 5.036974 7.289491 6.982582 45 H 6.362578 6.835702 8.595090 6.947574 4.863985 46 H 4.570927 5.312975 6.256303 4.578614 3.716675 47 H 8.305853 8.711132 10.422624 8.681129 6.876337 48 H 7.049105 7.595926 8.616016 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827693 4.543818 4.997724 22 C 6.662663 7.301193 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177968 25 C 4.912273 4.342233 7.250688 5.585242 5.076684 26 C 9.127136 9.158310 2.511244 10.494086 10.524984 27 C 8.141423 7.607228 2.482763 9.440177 8.975458 28 C 10.326674 10.156574 3.780619 11.685546 11.535631 29 C 9.462891 8.776583 3.762792 10.744843 10.134636 30 C 10.483245 9.991340 4.273867 11.805492 11.364376 31 C 11.829922 11.210459 5.702423 13.137644 12.573649 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122092 4.798440 4.169407 5.116613 35 H 4.551063 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022993 2.899964 4.938805 5.077772 4.220678 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715125 4.803154 7.102589 4.405536 5.371457 43 H 7.581447 8.341014 2.220576 8.923362 9.593659 44 H 5.798581 4.892439 7.953248 6.368218 5.533501 45 H 9.240339 9.540990 2.745891 10.611614 10.883469 46 H 7.391783 6.661206 2.670873 8.643286 8.014868 47 H 11.250938 11.180289 4.655777 12.619527 12.558980 48 H 9.811057 8.868319 4.630101 11.037133 10.191569 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823409 2.538618 9.812040 0.000000 25 C 2.090996 7.662952 5.632894 7.946821 0.000000 26 C 8.830258 3.025629 11.106185 1.403779 9.024810 27 C 8.032807 3.778118 9.783935 1.403216 7.807742 28 C 9.876310 4.409611 12.213751 2.425955 9.857736 29 C 9.167377 4.960032 11.019368 2.426836 8.751883 30 C 10.034439 5.219198 12.180147 2.803776 9.737812 31 C 11.263290 6.624127 13.451888 4.232350 10.817612 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198227 3.824899 6.132039 4.663776 3.871283 34 H 2.646807 4.614914 5.108096 6.065296 4.137732 35 H 6.410596 4.871277 5.727704 4.901454 6.527716 36 H 6.153624 5.781506 4.316251 6.398549 6.582297 37 H 7.009709 4.634058 5.932966 5.355661 7.593195 38 H 3.677147 5.671173 5.124533 5.635062 3.138956 39 H 4.687795 7.285977 3.372928 7.434837 4.276842 40 H 5.058136 8.515190 2.162733 9.989960 6.336344 41 H 5.779368 9.439992 2.145523 9.850646 5.539574 42 H 1.081145 6.945176 5.175747 8.213050 3.150613 43 H 7.615010 1.080595 9.826189 2.948847 8.471499 44 H 3.136743 8.480611 6.223382 8.508379 1.081491 45 H 8.948875 2.727890 11.342891 2.165832 9.369482 46 H 7.466644 4.044490 8.888276 2.147339 7.141109 47 H 10.706404 5.068264 13.198817 3.408811 10.746623 48 H 9.522005 5.902193 11.179440 3.409985 8.886690 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709014 5.019875 6.821927 6.254540 7.062796 34 H 7.066324 6.557719 8.293675 7.863566 8.651878 35 H 6.254987 4.669787 7.192695 5.859594 7.028240 36 H 7.706555 6.350950 8.763823 7.593407 8.719448 37 H 6.541200 5.516487 7.632883 6.771338 7.738061 38 H 6.935130 5.328721 7.797749 6.404018 7.570776 39 H 8.812854 7.053849 9.703379 8.130871 9.404691 40 H 11.149485 10.261817 12.389682 11.593929 12.599075 41 H 11.223925 9.516632 12.161605 10.598247 11.881835 42 H 9.152608 8.580152 10.278457 9.770434 10.565468 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583801 8.221507 10.304604 9.045158 10.061201 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382565 3.251912 0.000000 34 H 10.015041 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266258 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045708 2.473871 4.854808 4.877635 1.774132 38 H 8.740629 4.034336 2.600975 3.460924 3.492643 39 H 10.555165 4.319270 4.530194 4.581160 3.546193 40 H 13.957909 4.494147 6.149626 4.650795 6.438285 41 H 13.028261 5.806231 6.602099 6.116076 5.556463 42 H 11.840144 4.914937 3.580348 2.546723 6.846331 43 H 6.635011 5.143131 4.667256 5.397769 5.926846 44 H 11.044443 6.969116 4.766331 5.189954 7.122255 45 H 4.580837 6.844876 5.868306 7.052344 6.736052 46 H 4.596569 5.573803 4.582348 6.085392 3.783631 47 H 2.676179 8.956406 7.685809 9.113614 8.221450 48 H 2.676178 8.048919 6.775339 8.409830 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171337 4.712107 2.412167 0.000000 40 H 4.931374 6.132860 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768567 2.498569 4.300572 42 H 6.420185 7.187038 4.508451 5.357782 4.701596 43 H 6.815403 5.592368 6.667633 8.347285 9.354831 44 H 7.266330 8.338926 3.662990 4.661171 7.154572 45 H 8.031575 6.781791 7.433668 9.307558 11.178284 46 H 5.501285 4.870191 4.465278 6.052553 9.516684 47 H 9.757905 8.562245 8.810779 10.753829 13.285722 48 H 7.826669 7.162479 6.520206 8.117435 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485519 7.610409 0.000000 44 H 5.807195 4.167815 9.291427 0.000000 45 H 11.654941 9.149059 2.249733 10.010216 0.000000 46 H 8.508117 8.074528 4.798809 7.531652 4.298448 47 H 13.207337 11.061485 4.700639 11.199045 2.451514 48 H 10.550384 10.211719 6.348172 9.065151 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118601148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003125 -0.000002126 2 9 0.000000330 -0.000002331 -0.000000690 3 9 -0.000000132 0.000001418 -0.000000204 4 8 -0.000000218 0.000001514 0.000000594 5 7 0.000000187 -0.000000928 0.000002642 6 7 0.000000011 -0.000000247 -0.000001405 7 7 -0.000000392 0.000000351 0.000003920 8 7 -0.000000214 -0.000000881 0.000005230 9 7 -0.000000367 0.000002417 0.000000015 10 6 0.000000008 0.000000073 0.000000147 11 6 0.000000103 -0.000000369 -0.000001688 12 6 0.000000075 -0.000001338 0.000001363 13 6 0.000000009 0.000000429 -0.000000033 14 6 -0.000000023 0.000001094 -0.000002851 15 6 0.000000232 -0.000001064 -0.000001646 16 6 0.000000045 -0.000000789 -0.000000458 17 6 -0.000000270 0.000001990 0.000000326 18 6 0.000000133 -0.000001227 -0.000001405 19 6 0.000000037 -0.000000481 -0.000000540 20 6 -0.000000327 0.000002331 0.000000311 21 6 0.000000149 -0.000002053 0.000003995 22 6 0.000000400 -0.000002832 -0.000001808 23 6 -0.000000095 0.000001103 -0.000000137 24 6 0.000000082 -0.000000442 -0.000001180 25 6 -0.000000006 0.000000054 0.000005044 26 6 0.000000328 -0.000001337 -0.000001240 27 6 -0.000000122 0.000001252 -0.000000844 28 6 0.000000121 -0.000000609 -0.000001020 29 6 -0.000000214 0.000001971 -0.000000448 30 6 -0.000000173 0.000001023 -0.000000497 31 6 -0.000000059 0.000001863 -0.000000351 32 1 0.000000249 -0.000001358 -0.000002138 33 1 0.000000096 -0.000001501 0.000001431 34 1 0.000000276 -0.000002508 0.000000894 35 1 -0.000000156 0.000002071 -0.000002449 36 1 -0.000000083 0.000001573 -0.000002914 37 1 0.000000069 0.000000722 -0.000004108 38 1 -0.000000245 0.000001527 0.000001791 39 1 -0.000000382 0.000002942 0.000000651 40 1 0.000000219 -0.000001455 -0.000000817 41 1 -0.000000441 0.000003571 0.000000536 42 1 0.000000201 -0.000003036 0.000003514 43 1 0.000000534 -0.000003809 -0.000002024 44 1 -0.000000413 0.000001216 0.000006084 45 1 0.000000369 -0.000002647 -0.000001599 46 1 -0.000000219 0.000001925 -0.000000642 47 1 0.000000187 -0.000001330 -0.000001090 48 1 -0.000000395 0.000003267 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000032 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.18D-11 DEPred=-3.71D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-9.12842481D-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: 1.00843 -0.00843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 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1.06214 0.00000 -0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 D64 -1.24510 0.00000 0.00000 0.00000 0.00000 -1.24510 D65 -2.17214 -0.00000 0.00000 0.00000 0.00000 -2.17214 D66 0.93812 0.00000 0.00000 0.00000 0.00000 0.93812 D67 -0.10990 -0.00000 0.00000 -0.00000 -0.00000 -0.10990 D68 3.00036 0.00000 0.00000 0.00000 0.00000 3.00036 D69 -0.00118 0.00000 -0.00000 0.00000 0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11763 -0.00000 0.00000 -0.00000 -0.00000 -3.11763 D90 0.02431 -0.00000 0.00000 -0.00000 -0.00000 0.02431 D91 0.02309 -0.00000 -0.00000 -0.00000 -0.00000 0.02309 D92 -3.11814 0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.074122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714683 2.562757 2 9 0 -3.569173 -1.142494 1.732033 3 9 0 -7.010384 -1.112128 -1.438021 4 8 0 -0.873534 0.290043 -1.258589 5 7 0 -2.130541 2.040723 0.730531 6 7 0 1.550231 -1.017787 0.229945 7 7 0 -1.823196 2.743052 -0.382420 8 7 0 -3.484557 3.761615 0.750819 9 7 0 8.660740 0.930161 -1.670595 10 6 0 -1.561268 -0.209901 -0.138847 11 6 0 -0.886744 -1.562355 0.256227 12 6 0 -1.438018 0.801600 1.025491 13 6 0 -3.038199 -0.457647 -0.476214 14 6 0 -0.805342 -2.513850 -0.940634 15 6 0 0.478387 -1.383438 0.866273 16 6 0 -3.968976 -0.907362 0.461952 17 6 0 -3.519364 -0.242665 -1.770085 18 6 0 2.652128 -0.968652 1.055302 19 6 0 -5.304184 -1.134717 0.170926 20 6 0 -4.851021 -0.456761 -2.113534 21 6 0 -3.121950 2.659746 1.390047 22 6 0 2.404189 -1.316187 2.361075 23 6 0 -5.722445 -0.899762 -1.130600 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665486 3.762668 -0.326772 26 6 0 5.113889 -0.523116 1.273422 27 6 0 4.033610 -0.211597 -0.863679 28 6 0 6.325802 -0.139720 0.723532 29 6 0 5.240577 0.173431 -1.425460 30 6 0 6.396670 0.211816 -0.633141 31 6 0 7.644504 0.607720 -1.204977 32 1 0 -1.527095 -2.012025 1.021021 33 1 0 -0.380008 1.026582 1.182290 34 1 0 -1.859180 0.401382 1.947530 35 1 0 -0.152177 -2.100716 -1.710639 36 1 0 -1.796865 -2.678095 -1.370168 37 1 0 -0.403994 -3.479864 -0.623403 38 1 0 -1.072145 1.245319 -1.315345 39 1 0 -2.815611 0.095401 -2.522221 40 1 0 -5.989095 -1.482384 0.935039 41 1 0 -5.210908 -0.286381 -3.121921 42 1 0 -3.535347 2.283131 2.315325 43 1 0 3.087301 -1.361178 3.197149 44 1 0 -2.679775 4.528940 -1.089822 45 1 0 5.081130 -0.792763 2.323738 46 1 0 3.135051 -0.242828 -1.469283 47 1 0 7.219536 -0.111119 1.337582 48 1 0 5.294147 0.445215 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297555 0.000000 5 N 5.076035 3.633942 6.201286 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130622 4.811773 7 N 5.930801 4.755714 6.548559 2.772505 1.351440 8 N 7.156600 5.002023 6.401238 4.786123 2.189804 9 N 9.352698 12.862525 15.805353 9.564617 11.110828 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081976 6.380813 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660013 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959386 3.843695 6.111049 4.205489 1.342028 22 C 1.711999 6.008903 10.154258 5.140566 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141176 5.200953 6.618788 25 C 7.072932 5.395919 6.623945 4.017275 2.090252 26 C 4.702433 8.717197 12.437720 6.551454 7.703880 27 C 4.977163 8.087435 11.095524 4.948501 6.753608 28 C 6.077531 9.996658 13.545174 7.479568 8.732933 29 C 6.294672 9.450562 12.318234 6.117500 7.903700 30 C 6.767082 10.331807 13.496287 7.297477 8.827108 31 C 8.191656 11.723303 14.757301 8.524129 10.067333 32 H 2.767173 2.330602 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596911 2.072905 34 H 3.416394 2.313886 6.347249 3.356053 2.059650 35 H 4.384920 4.944294 6.934453 2.537801 5.198534 36 H 4.784359 3.888804 5.444047 3.110438 5.176052 37 H 3.821334 4.585819 7.064996 3.851769 5.940621 38 H 5.208347 4.606876 6.390249 0.977354 2.436900 39 H 6.469737 4.494320 4.497749 2.325147 3.851492 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866905 3.475094 6.139321 4.881650 2.131622 43 H 2.446120 6.819314 11.113509 6.186141 6.699478 44 H 8.006100 6.396800 7.120186 4.610774 3.131544 45 H 4.433169 8.677568 12.667184 7.033034 7.910446 46 H 4.909699 7.483612 10.182658 4.049334 6.146564 47 H 6.775566 10.845071 14.532605 8.508750 9.613682 48 H 7.118542 9.938463 12.445916 6.288282 8.242755 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717224 12.703882 0.000000 10 C 3.235756 2.974537 4.501499 10.398820 0.000000 11 C 2.497218 4.452116 5.944570 10.053842 1.562113 12 C 3.587855 2.428953 3.609079 10.453245 1.547258 13 C 4.676122 3.424836 4.416675 11.841357 1.535096 14 C 3.026084 5.383553 7.029983 10.099542 2.553912 15 C 1.299024 4.887171 6.495370 8.873519 2.558837 16 C 5.525186 4.317738 4.702920 12.939628 2.577687 17 C 5.504701 3.703661 4.731853 12.236844 2.548755 18 C 1.377609 5.989351 7.754163 6.865816 4.444593 19 C 6.855667 5.240283 5.255606 14.236363 3.867901 20 C 6.839786 4.733210 5.278867 13.589975 3.844841 21 C 6.058000 2.198941 1.324467 12.295965 3.606677 22 C 2.315168 6.471088 7.940676 7.774631 4.816465 23 C 7.399786 5.388322 5.502392 14.509177 4.332998 24 C 2.454814 6.710195 8.605035 5.395752 5.557411 25 C 6.398043 1.323694 1.353544 11.752121 4.127459 26 C 3.746092 7.844286 9.621087 4.833156 6.830105 27 C 2.830747 6.577518 8.655394 4.833741 5.641636 28 C 4.880646 8.714337 10.557665 3.511186 7.934387 29 C 4.216399 7.588661 9.681902 3.511445 6.933067 30 C 5.073934 8.604430 10.590329 2.591977 7.984419 31 C 6.468495 9.740307 11.731504 1.163402 9.303300 32 H 3.329302 4.966697 6.102425 10.940441 2.143387 33 H 2.968540 2.734480 4.159904 9.480684 2.160942 34 H 4.072864 3.303541 3.919839 11.137286 2.194399 35 H 2.799427 5.293256 7.178472 9.319620 2.833946 36 H 4.064484 5.510460 6.986899 11.066674 2.768327 37 H 3.257150 6.387244 7.988578 10.134808 3.502389 38 H 3.792945 1.917715 4.052223 9.744464 1.934181 39 H 5.279600 3.545939 4.959980 11.538142 2.710545 40 H 7.586465 6.078217 5.814308 15.074063 4.730549 41 H 7.581752 5.306498 5.862140 14.000319 4.714281 42 H 6.411551 3.228129 2.153178 12.902040 4.016859 43 H 3.359286 7.332871 8.684288 7.746508 5.836395 44 H 7.099361 2.103221 2.150446 11.912002 4.961051 45 H 4.111186 8.215534 9.827890 5.633539 7.108130 46 H 2.449406 5.889055 8.048828 5.652403 4.881246 47 H 5.847215 9.637204 11.398244 3.494347 8.904612 48 H 4.844644 7.766136 9.923002 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491010 17 C 3.574662 3.638370 1.397083 3.634857 4.922780 18 C 3.676224 4.456903 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749062 4.804741 2.442773 4.687732 6.175805 21 C 4.909971 2.534015 3.634292 6.129016 5.439126 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583206 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239375 6.575077 6.147333 26 C 6.174327 6.689083 8.337989 6.625886 4.732209 27 C 5.223852 5.876585 7.086689 5.359267 4.123780 28 C 7.366348 7.826504 9.445898 7.697996 5.979922 29 C 6.586736 7.141806 8.356882 6.633979 5.509477 30 C 7.548959 8.030022 9.459892 7.706671 6.310242 31 C 8.923371 9.354400 10.760402 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577771 34 H 2.768103 1.089820 2.828878 4.236819 3.133515 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222925 2.410449 2.733057 3.787208 3.751529 39 H 3.766756 3.870754 2.131092 3.653873 4.951694 40 H 5.147928 5.092844 3.427755 5.608330 6.468605 41 H 5.633683 5.711342 3.427793 5.397096 7.034010 42 H 5.103209 2.873568 3.943565 6.408215 5.626148 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036966 7.289488 6.982586 45 H 6.362578 6.835696 8.595088 6.947576 4.863985 46 H 4.570927 5.312974 6.256305 4.578614 3.716676 47 H 8.305853 8.711125 10.422623 8.681131 6.876337 48 H 7.049106 7.595924 8.616018 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781940 4.309102 6.827686 4.543826 4.997737 22 C 6.662661 7.301193 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177970 25 C 4.912265 4.342229 7.250693 5.585232 5.076678 26 C 9.127134 9.158311 2.511244 10.494084 10.524985 27 C 8.141424 7.607231 2.482764 9.440178 8.975462 28 C 10.326672 10.156575 3.780619 11.685545 11.535633 29 C 9.462892 8.776587 3.762792 10.744845 10.134640 30 C 10.483244 9.991342 4.273867 11.805493 11.364379 31 C 11.829922 11.210462 5.702423 13.137645 12.573652 32 H 2.737813 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631932 5.471891 5.749150 34 H 2.893267 4.122095 4.798433 4.169410 5.116616 35 H 4.551066 3.846276 4.098308 5.569257 4.994401 36 H 3.348167 3.009693 5.347769 4.130166 3.848998 37 H 4.528229 4.636794 4.296990 5.490221 5.579936 38 H 4.022990 2.899959 4.938811 5.077768 4.220673 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715141 4.803173 7.102577 4.405555 5.371480 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798570 4.892431 7.953256 6.368204 5.533489 45 H 9.240336 9.540990 2.745891 10.611611 10.883469 46 H 7.391785 6.661211 2.670874 8.643289 8.014872 47 H 11.250935 11.180289 4.655777 12.619525 12.558981 48 H 9.811059 8.868324 4.630101 11.037136 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078024 8.854794 0.000000 24 C 7.823401 2.538618 9.812040 0.000000 25 C 2.090996 7.662956 5.632885 7.946826 0.000000 26 C 8.830246 3.025629 11.106184 1.403779 9.024813 27 C 8.032803 3.778118 9.783938 1.403216 7.807748 28 C 9.876298 4.409611 12.213751 2.425955 9.857739 29 C 9.167371 4.960032 11.019371 2.426837 8.751889 30 C 10.034429 5.219198 12.180149 2.803776 9.737817 31 C 11.263280 6.624127 13.451891 4.232350 10.817617 32 H 4.950271 4.211286 4.844333 5.688427 6.038175 33 H 3.198223 3.824899 6.132039 4.663771 3.871285 34 H 2.646806 4.614908 5.108099 6.065289 4.137732 35 H 6.410600 4.871278 5.727707 4.901456 6.527716 36 H 6.153631 5.781507 4.316253 6.398551 6.582294 37 H 7.009712 4.634059 5.932967 5.355663 7.593194 38 H 3.677152 5.671180 5.124528 5.635069 3.138958 39 H 4.687808 7.285978 3.372928 7.434840 4.276842 40 H 5.058141 8.515187 2.162733 9.989959 6.336333 41 H 5.779383 9.439992 2.145523 9.850648 5.539570 42 H 1.081145 6.945162 5.175770 8.213036 3.150613 43 H 7.615001 1.080595 9.826186 2.948847 8.471503 44 H 3.136743 8.480619 6.223367 8.508388 1.081491 45 H 8.948861 2.727890 11.342889 2.165832 9.369483 46 H 7.466643 4.044491 8.888280 2.147339 7.141117 47 H 10.706389 5.068264 13.198816 3.408811 10.746625 48 H 9.522001 5.902193 11.179444 3.409985 8.886698 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709008 5.019870 6.821920 6.254535 7.062789 34 H 7.066315 6.557714 8.293665 7.863560 8.651870 35 H 6.254990 4.669789 7.192698 5.859596 7.028243 36 H 7.706557 6.350951 8.763826 7.593408 8.719450 37 H 6.541204 5.516488 7.632886 6.771340 7.738064 38 H 6.935135 5.328728 7.797754 6.404025 7.570781 39 H 8.812856 7.053853 9.703382 8.130875 9.404695 40 H 11.149483 10.261818 12.389680 11.593930 12.599074 41 H 11.223926 9.516636 12.161607 10.598252 11.881839 42 H 9.152589 8.580143 10.278437 9.770423 10.565451 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583809 8.221519 10.304613 9.045170 10.061211 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382558 3.251915 0.000000 34 H 10.015033 2.606383 1.778881 0.000000 35 H 8.269193 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527049 1.776031 37 H 9.045711 2.473871 4.854808 4.877636 1.774132 38 H 8.740634 4.034337 2.600977 3.460925 3.492642 39 H 10.555169 4.319268 4.530194 4.581163 3.546192 40 H 13.957909 4.494146 6.149626 4.650797 6.438289 41 H 13.028265 5.806228 6.602098 6.116080 5.556463 42 H 11.840127 4.914943 3.580342 2.546722 6.846338 43 H 6.635011 5.143131 4.667256 5.397762 5.926847 44 H 11.044454 6.969114 4.766334 5.189953 7.122254 45 H 4.580837 6.844876 5.868300 7.052334 6.736055 46 H 4.596570 5.573803 4.582344 6.085389 3.783632 47 H 2.676179 8.956406 7.685801 9.113604 8.221453 48 H 2.676178 8.048919 6.775334 8.409825 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712104 2.412163 0.000000 40 H 4.931379 6.132864 6.056483 4.951066 0.000000 41 H 4.521573 6.288668 4.768561 2.498569 4.300573 42 H 6.420197 7.187044 4.508457 5.357800 4.701614 43 H 6.815404 5.592369 6.667640 8.347286 9.354828 44 H 7.266324 8.338924 3.662991 4.661167 7.154556 45 H 8.031577 6.781795 7.433673 9.307560 11.178280 46 H 5.501286 4.870191 4.465286 6.052558 9.516686 47 H 9.757907 8.562250 8.810784 10.753831 13.285719 48 H 7.826670 7.162480 6.520213 8.117440 11.943669 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807183 4.167816 9.291436 0.000000 45 H 11.654942 9.149037 2.249733 10.010223 0.000000 46 H 8.508122 8.074524 4.798810 7.531664 4.298448 47 H 13.207339 11.061461 4.700639 11.199053 2.451514 48 H 10.550391 10.211711 6.348173 9.065164 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118757249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000409 -0.000003164 -0.000002065 2 9 0.000000292 -0.000002319 -0.000000843 3 9 -0.000000195 0.000001409 -0.000000220 4 8 -0.000000190 0.000001450 0.000000622 5 7 -0.000000153 -0.000001106 0.000003203 6 7 0.000000175 -0.000000204 -0.000001326 7 7 -0.000000006 0.000000351 0.000003661 8 7 0.000000083 -0.000001337 0.000005312 9 7 -0.000000201 0.000002463 -0.000000070 10 6 -0.000000029 0.000000110 0.000000005 11 6 0.000000129 -0.000000417 -0.000001642 12 6 0.000000139 -0.000001341 0.000001250 13 6 -0.000000134 0.000000397 0.000000062 14 6 -0.000000019 0.000001088 -0.000002872 15 6 0.000000139 -0.000001079 -0.000001666 16 6 0.000000182 -0.000000757 -0.000000388 17 6 -0.000000239 0.000001980 0.000000352 18 6 0.000000297 -0.000001176 -0.000001541 19 6 0.000000151 -0.000000493 -0.000000408 20 6 -0.000000237 0.000002366 0.000000232 21 6 0.000000009 -0.000001736 0.000003719 22 6 0.000000418 -0.000002777 -0.000001933 23 6 -0.000000197 0.000001081 -0.000000166 24 6 0.000000126 -0.000000442 -0.000001156 25 6 -0.000000444 0.000000445 0.000005184 26 6 0.000000060 -0.000001367 -0.000001339 27 6 -0.000000135 0.000001186 -0.000000600 28 6 0.000000100 -0.000000630 -0.000000945 29 6 -0.000000239 0.000001982 -0.000000459 30 6 -0.000000059 0.000001077 -0.000000647 31 6 -0.000000338 0.000001779 -0.000000209 32 1 0.000000234 -0.000001343 -0.000002127 33 1 0.000000171 -0.000001498 0.000001447 34 1 0.000000264 -0.000002510 0.000000854 35 1 -0.000000159 0.000002075 -0.000002434 36 1 -0.000000072 0.000001582 -0.000002904 37 1 0.000000069 0.000000723 -0.000004093 38 1 -0.000000269 0.000001541 0.000001848 39 1 -0.000000374 0.000002947 0.000000661 40 1 0.000000188 -0.000001460 -0.000000823 41 1 -0.000000467 0.000003567 0.000000536 42 1 0.000000277 -0.000003030 0.000003354 43 1 0.000000544 -0.000003815 -0.000002017 44 1 -0.000000341 0.000001166 0.000006087 45 1 0.000000383 -0.000002635 -0.000001640 46 1 -0.000000194 0.000001932 -0.000000647 47 1 0.000000229 -0.000001327 -0.000001096 48 1 -0.000000377 0.000003265 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 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= -3.46D-11 DEPred=-2.07D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.17066757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018963D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.744123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714670 2.562760 2 9 0 -3.569175 -1.142507 1.732028 3 9 0 -7.010380 -1.112134 -1.438032 4 8 0 -0.873534 0.290053 -1.258581 5 7 0 -2.130550 2.040723 0.730541 6 7 0 1.550233 -1.017783 0.229945 7 7 0 -1.823192 2.743062 -0.382401 8 7 0 -3.484573 3.761609 0.750823 9 7 0 8.660747 0.930135 -1.670607 10 6 0 -1.561270 -0.209897 -0.138843 11 6 0 -0.886743 -1.562350 0.256229 12 6 0 -1.438026 0.801601 1.025499 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805338 -2.513842 -0.940634 15 6 0 0.478389 -1.383431 0.866274 16 6 0 -3.968977 -0.907369 0.461947 17 6 0 -3.519362 -0.242658 -1.770085 18 6 0 2.652130 -0.968646 1.055302 19 6 0 -5.304183 -1.134727 0.170918 20 6 0 -4.851017 -0.456756 -2.113538 21 6 0 -3.121970 2.659736 1.390047 22 6 0 2.404190 -1.316176 2.361076 23 6 0 -5.722442 -0.899766 -1.130607 24 6 0 3.948814 -0.565555 0.491507 25 6 0 -2.665487 3.762674 -0.326757 26 6 0 5.113889 -0.523098 1.273423 27 6 0 4.033616 -0.211617 -0.863687 28 6 0 6.325802 -0.139708 0.723531 29 6 0 5.240584 0.173404 -1.425471 30 6 0 6.396674 0.211804 -0.633148 31 6 0 7.644510 0.607700 -1.204987 32 1 0 -1.527093 -2.012023 1.021022 33 1 0 -0.380016 1.026584 1.182304 34 1 0 -1.859191 0.401378 1.947534 35 1 0 -0.152174 -2.100705 -1.710639 36 1 0 -1.796861 -2.678089 -1.370168 37 1 0 -0.403989 -3.479856 -0.623405 38 1 0 -1.072142 1.245330 -1.315331 39 1 0 -2.815608 0.095416 -2.522217 40 1 0 -5.989094 -1.482401 0.935027 41 1 0 -5.210903 -0.286371 -3.121924 42 1 0 -3.535379 2.283112 2.315316 43 1 0 3.087303 -1.361165 3.197149 44 1 0 -2.679769 4.528952 -1.089801 45 1 0 5.081126 -0.792725 2.323743 46 1 0 3.135060 -0.242861 -1.469293 47 1 0 7.219534 -0.111095 1.337583 48 1 0 5.294157 0.445170 -2.474380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076029 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336679 8.722107 3.130621 4.811779 7 N 5.930790 4.755724 6.548574 2.772507 1.351440 8 N 7.156596 5.002027 6.401233 4.786118 2.189804 9 N 9.352698 12.862533 15.805353 9.564622 11.110850 10 C 3.861579 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672698 2.969938 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081969 6.380810 2.822689 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484710 17 C 6.259427 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260417 9.980051 4.400987 5.660017 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959385 3.843696 6.111037 4.205484 1.342028 22 C 1.711999 6.008906 10.154260 5.140561 5.872928 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641460 11.141176 5.200953 6.618798 25 C 7.072923 5.395929 6.623955 4.017273 2.090252 26 C 4.702433 8.717200 12.437719 6.551450 7.703881 27 C 4.977163 8.087442 11.095525 4.948509 6.753632 28 C 6.077531 9.996662 13.545174 7.479566 8.732939 29 C 6.294672 9.450570 12.318234 6.117508 7.903726 30 C 6.767082 10.331813 13.496287 7.297481 8.827125 31 C 8.191656 11.723310 14.757301 8.524133 10.067353 32 H 2.767174 2.330598 6.076445 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347246 3.356052 2.059650 35 H 4.384922 4.944289 6.934448 2.537803 5.198534 36 H 4.784362 3.888795 5.444043 3.110442 5.176052 37 H 3.821338 4.585812 7.064994 3.851771 5.940621 38 H 5.208336 4.606879 6.390256 0.977354 2.436897 39 H 6.469736 4.494320 4.497749 2.325147 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229014 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866909 3.475088 6.139296 4.881643 2.131621 43 H 2.446120 6.819318 11.113511 6.186136 6.699476 44 H 8.006089 6.396812 7.120204 4.610773 3.131544 45 H 4.433168 8.677568 12.667182 7.033025 7.910436 46 H 4.909699 7.483621 10.182660 4.049348 6.146598 47 H 6.775566 10.845075 14.532604 8.508745 9.613682 48 H 7.118542 9.938473 12.445917 6.288295 8.242790 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717236 12.703911 0.000000 10 C 3.235758 2.974541 4.501496 10.398827 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587862 2.428952 3.609079 10.453264 1.547258 13 C 4.676123 3.424846 4.416670 11.841362 1.535096 14 C 3.026081 5.383558 7.029980 10.099535 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525187 4.317750 4.702919 12.939634 2.577686 17 C 5.504701 3.703672 4.731843 12.236846 2.548755 18 C 1.377609 5.989347 7.754170 6.865815 4.444594 19 C 6.855667 5.240297 5.255605 14.236366 3.867901 20 C 6.839786 4.733223 5.278857 13.589975 3.844841 21 C 6.058008 2.198941 1.324467 12.295997 3.606672 22 C 2.315168 6.471077 7.940677 7.774630 4.816463 23 C 7.399786 5.388336 5.502386 14.509179 4.332998 24 C 2.454814 6.710195 8.605047 5.395752 5.557414 25 C 6.398045 1.323694 1.353544 11.752139 4.127460 26 C 3.746092 7.844274 9.621090 4.833157 6.830104 27 C 2.830747 6.577535 8.655423 4.833741 5.641644 28 C 4.880646 8.714330 10.557674 3.511186 7.934388 29 C 4.216399 7.588681 9.681934 3.511445 6.933076 30 C 5.073934 8.604437 10.590351 2.591977 7.984425 31 C 6.468495 9.740317 11.731531 1.163402 9.303306 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968549 2.734476 4.159906 9.480707 2.160943 34 H 4.072874 3.303540 3.919839 11.137308 2.194398 35 H 2.799424 5.293260 7.178468 9.319612 2.833946 36 H 4.064482 5.510468 6.986893 11.066666 2.768327 37 H 3.257145 6.387248 7.988575 10.134796 3.502390 38 H 3.792942 1.917716 4.052218 9.744470 1.934181 39 H 5.279600 3.545946 4.959967 11.538142 2.710545 40 H 7.586466 6.078232 5.814310 15.074067 4.730549 41 H 7.581751 5.306510 5.862127 14.000317 4.714281 42 H 6.411563 3.228129 2.153177 12.902078 4.016852 43 H 3.359285 7.332859 8.684290 7.746508 5.836393 44 H 7.099360 2.103221 2.150446 11.912015 4.961053 45 H 4.111186 8.215511 9.827881 5.633539 7.108125 46 H 2.449406 5.889086 8.048865 5.652403 4.881260 47 H 5.847215 9.637191 11.398247 3.494347 8.904612 48 H 4.844644 7.766166 9.923044 3.495020 7.271913 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829537 20 C 4.749063 4.804739 2.442773 4.687732 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439129 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942829 5.583217 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689086 8.337988 6.625886 4.732209 27 C 5.223852 5.876607 7.086695 5.359258 4.123779 28 C 7.366348 7.826511 9.445898 7.697995 5.979922 29 C 6.586736 7.141829 8.356888 6.633969 5.509477 30 C 7.548959 8.030037 9.459896 7.706665 6.310242 31 C 8.923370 9.354417 10.760406 9.011872 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149986 2.577771 34 H 2.768103 1.089820 2.828875 4.236818 3.133520 35 H 2.167484 4.190853 3.542964 1.090969 2.748194 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410446 2.733061 3.787210 3.751524 39 H 3.766758 3.870751 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468605 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103204 2.873568 3.943549 6.408206 5.626153 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036974 7.289492 6.982582 45 H 6.362578 6.835690 8.595085 6.947580 4.863984 46 H 4.570927 5.313003 6.256314 4.578600 3.716676 47 H 8.305853 8.711128 10.422622 8.681132 6.876337 48 H 7.049105 7.595952 8.616026 6.950682 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309088 6.827697 4.543818 4.997723 22 C 6.662662 7.301192 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809783 1.470284 9.276027 9.177969 25 C 4.912274 4.342232 7.250691 5.585243 5.076684 26 C 9.127135 9.158308 2.511244 10.494085 10.524982 27 C 8.141429 7.607234 2.482763 9.440182 8.975463 28 C 10.326674 10.156573 3.780619 11.685546 11.535630 29 C 9.462897 8.776590 3.762792 10.744849 10.134642 30 C 10.483249 9.991343 4.273867 11.805496 11.364378 31 C 11.829927 11.210463 5.702423 13.137648 12.573652 32 H 2.737813 3.858765 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893265 4.122092 4.798444 4.169407 5.116612 35 H 4.551062 3.846275 4.098306 5.569251 4.994399 36 H 3.348161 3.009696 5.347768 4.130159 3.848998 37 H 4.528225 4.636796 4.296987 5.490217 5.579937 38 H 4.022994 2.899965 4.938805 5.077773 4.220679 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715125 4.803152 7.102594 4.405535 5.371455 43 H 7.581447 8.341013 2.220576 8.923362 9.593658 44 H 5.798582 4.892439 7.953250 6.368220 5.533501 45 H 9.240335 9.540985 2.745890 10.611610 10.883465 46 H 7.391792 6.661217 2.670874 8.643294 8.014875 47 H 11.250936 11.180286 4.655777 12.619525 12.558978 48 H 9.811067 8.868329 4.630101 11.037141 10.191577 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078012 8.854796 0.000000 24 C 7.823418 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632894 7.946829 0.000000 26 C 8.830255 3.025628 11.106183 1.403779 9.024805 27 C 8.032833 3.778118 9.783940 1.403215 7.807770 28 C 9.876312 4.409611 12.213751 2.425955 9.857737 29 C 9.167405 4.960032 11.019373 2.426836 8.751914 30 C 10.034455 5.219198 12.180150 2.803776 9.737829 31 C 11.263309 6.624126 13.451892 4.232350 10.817633 32 H 4.950267 4.211287 4.844335 5.688427 6.038176 33 H 3.198227 3.824896 6.132039 4.663784 3.871283 34 H 2.646807 4.614914 5.108096 6.065303 4.137732 35 H 6.410596 4.871278 5.727703 4.901452 6.527717 36 H 6.153623 5.781507 4.316249 6.398547 6.582297 37 H 7.009708 4.634060 5.932965 5.355657 7.593195 38 H 3.677147 5.671170 5.124534 5.635066 3.138956 39 H 4.687793 7.285975 3.372929 7.434838 4.276840 40 H 5.058136 8.515191 2.162733 9.989961 6.336346 41 H 5.779366 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945175 5.175746 8.213059 3.150613 43 H 7.615008 1.080595 9.826189 2.948847 8.471496 44 H 3.136743 8.480608 6.223383 8.508387 1.081491 45 H 8.948859 2.727889 11.342887 2.165832 9.369463 46 H 7.466681 4.044491 8.888283 2.147339 7.141151 47 H 10.706398 5.068263 13.198815 3.408811 10.746616 48 H 9.522043 5.902193 11.179447 3.409985 8.886735 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709011 5.019898 6.821929 6.254563 7.062809 34 H 7.066323 6.557736 8.293677 7.863584 8.651888 35 H 6.254989 4.669778 7.192696 5.859585 7.028236 36 H 7.706557 6.350943 8.763824 7.593399 8.719444 37 H 6.541204 5.516472 7.632883 6.771323 7.738053 38 H 6.935125 5.328738 7.797748 6.404036 7.570784 39 H 8.812852 7.053855 9.703378 8.130878 9.404694 40 H 11.149484 10.261822 12.389682 11.593935 12.599078 41 H 11.223923 9.516636 12.161604 10.598252 11.881837 42 H 9.152605 8.580177 10.278460 9.770460 10.565484 43 H 2.917212 4.325200 4.254248 5.325424 5.300693 44 H 9.583795 8.221537 10.304604 9.045190 10.061218 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382580 3.251911 0.000000 34 H 10.015053 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527046 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740639 4.034336 2.600975 3.460923 3.492644 39 H 10.555169 4.319271 4.530194 4.581159 3.546193 40 H 13.957913 4.494146 6.149626 4.650795 6.438282 41 H 13.028264 5.806232 6.602098 6.116076 5.556462 42 H 11.840163 4.914936 3.580348 2.546722 6.846331 43 H 6.635011 5.143131 4.667253 5.397768 5.926847 44 H 11.044465 6.969116 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868292 7.052334 6.736059 46 H 4.596569 5.573802 4.582381 6.085417 3.783615 47 H 2.676179 8.956407 7.685805 9.113612 8.221453 48 H 2.676178 8.048918 6.775369 8.409853 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412167 0.000000 40 H 4.931370 6.132858 6.056488 4.951066 0.000000 41 H 4.521576 6.288670 4.768567 2.498569 4.300572 42 H 6.420183 7.187037 4.508450 5.357780 4.701596 43 H 6.815404 5.592370 6.667629 8.347283 9.354832 44 H 7.266331 8.338927 3.662990 4.661170 7.154574 45 H 8.031581 6.781802 7.433656 9.307553 11.178281 46 H 5.501273 4.870167 4.465307 6.052564 9.516691 47 H 9.757907 8.562250 8.810774 10.753826 13.285721 48 H 7.826658 7.162458 6.520232 8.117445 11.943674 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485519 7.610408 0.000000 44 H 5.807194 4.167815 9.291423 0.000000 45 H 11.654937 9.149044 2.249732 10.010196 0.000000 46 H 8.508124 8.074563 4.798809 7.531696 4.298448 47 H 13.207335 11.061480 4.700638 11.199037 2.451514 48 H 10.550392 10.211755 6.348172 9.065199 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116276335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3040 1945. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000466 -0.000003110 -0.000002177 2 9 0.000000299 -0.000002315 -0.000000732 3 9 -0.000000154 0.000001414 -0.000000209 4 8 -0.000000202 0.000001477 0.000000561 5 7 0.000000051 -0.000001003 0.000002898 6 7 0.000000044 -0.000000259 -0.000001394 7 7 -0.000000234 0.000000366 0.000003678 8 7 -0.000000096 -0.000001101 0.000005207 9 7 -0.000000298 0.000002445 -0.000000026 10 6 0.000000013 -0.000000001 0.000000159 11 6 0.000000099 -0.000000341 -0.000001696 12 6 0.000000113 -0.000001407 0.000001359 13 6 0.000000006 0.000000447 -0.000000069 14 6 -0.000000025 0.000001093 -0.000002850 15 6 0.000000194 -0.000001084 -0.000001595 16 6 0.000000063 -0.000000821 -0.000000331 17 6 -0.000000267 0.000001992 0.000000318 18 6 0.000000140 -0.000001186 -0.000001428 19 6 0.000000029 -0.000000476 -0.000000550 20 6 -0.000000350 0.000002327 0.000000301 21 6 0.000000084 -0.000001843 0.000003912 22 6 0.000000424 -0.000002863 -0.000001805 23 6 -0.000000045 0.000001125 -0.000000143 24 6 0.000000090 -0.000000444 -0.000001156 25 6 -0.000000167 0.000000214 0.000005199 26 6 0.000000337 -0.000001337 -0.000001257 27 6 -0.000000074 0.000001271 -0.000000873 28 6 0.000000119 -0.000000589 -0.000001124 29 6 -0.000000112 0.000001977 -0.000000375 30 6 -0.000000039 0.000001086 -0.000000597 31 6 -0.000000400 0.000001745 -0.000000176 32 1 0.000000257 -0.000001355 -0.000002131 33 1 0.000000103 -0.000001482 0.000001425 34 1 0.000000259 -0.000002504 0.000000921 35 1 -0.000000154 0.000002070 -0.000002455 36 1 -0.000000085 0.000001570 -0.000002917 37 1 0.000000069 0.000000727 -0.000004112 38 1 -0.000000253 0.000001580 0.000001757 39 1 -0.000000375 0.000002942 0.000000636 40 1 0.000000219 -0.000001453 -0.000000812 41 1 -0.000000436 0.000003568 0.000000539 42 1 0.000000227 -0.000003038 0.000003493 43 1 0.000000544 -0.000003807 -0.000002007 44 1 -0.000000391 0.000001180 0.000006077 45 1 0.000000379 -0.000002662 -0.000001593 46 1 -0.000000222 0.000001939 -0.000000654 47 1 0.000000170 -0.000001345 -0.000001082 48 1 -0.000000419 0.000003272 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000033 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-2.74D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.65043240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11061 0.88939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.935682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714677 2.562760 2 9 0 -3.569174 -1.142500 1.732031 3 9 0 -7.010382 -1.112132 -1.438026 4 8 0 -0.873534 0.290046 -1.258585 5 7 0 -2.130545 2.040724 0.730534 6 7 0 1.550232 -1.017785 0.229947 7 7 0 -1.823188 2.743059 -0.382411 8 7 0 -3.484564 3.761613 0.750813 9 7 0 8.660741 0.930152 -1.670603 10 6 0 -1.561269 -0.209900 -0.138844 11 6 0 -0.886744 -1.562353 0.256230 12 6 0 -1.438023 0.801601 1.025495 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805340 -2.513848 -0.940630 15 6 0 0.478388 -1.383434 0.866276 16 6 0 -3.968977 -0.907366 0.461950 17 6 0 -3.519363 -0.242663 -1.770085 18 6 0 2.652129 -0.968649 1.055303 19 6 0 -5.304183 -1.134723 0.170922 20 6 0 -4.851019 -0.456760 -2.113536 21 6 0 -3.121962 2.659741 1.390040 22 6 0 2.404190 -1.316182 2.361077 23 6 0 -5.722444 -0.899765 -1.130603 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665481 3.762672 -0.326769 26 6 0 5.113891 -0.523117 1.273420 27 6 0 4.033610 -0.211596 -0.863680 28 6 0 6.325804 -0.139723 0.723528 29 6 0 5.240577 0.173429 -1.425463 30 6 0 6.396671 0.211812 -0.633145 31 6 0 7.644505 0.607713 -1.204983 32 1 0 -1.527094 -2.012023 1.021024 33 1 0 -0.380012 1.026583 1.182298 34 1 0 -1.859187 0.401381 1.947531 35 1 0 -0.152176 -2.100713 -1.710636 36 1 0 -1.796863 -2.678094 -1.370164 37 1 0 -0.403992 -3.479862 -0.623399 38 1 0 -1.072141 1.245323 -1.315337 39 1 0 -2.815609 0.095407 -2.522218 40 1 0 -5.989095 -1.482393 0.935034 41 1 0 -5.210905 -0.286378 -3.121922 42 1 0 -3.535370 2.283121 2.315311 43 1 0 3.087303 -1.361172 3.197150 44 1 0 -2.679763 4.528947 -1.089816 45 1 0 5.081133 -0.792763 2.323735 46 1 0 3.135050 -0.242826 -1.469282 47 1 0 7.219539 -0.111124 1.337576 48 1 0 5.294146 0.445213 -2.474368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076034 3.633946 6.201288 2.932838 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930795 4.755723 6.548573 2.772507 1.351440 8 N 7.156601 5.002027 6.401234 4.786119 2.189804 9 N 9.352698 12.862528 15.805351 9.564617 11.110836 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672702 2.969938 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146123 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980050 4.400988 5.660015 19 C 6.536684 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959390 3.843696 6.111039 4.205484 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141175 5.200952 6.618792 25 C 7.072929 5.395928 6.623955 4.017274 2.090252 26 C 4.702433 8.717200 12.437720 6.551453 7.703885 27 C 4.977163 8.087436 11.095522 4.948500 6.753611 28 C 6.077531 9.996661 13.545174 7.479568 8.732939 29 C 6.294672 9.450564 12.318231 6.117499 7.903704 30 C 6.767082 10.331809 13.496286 7.297477 8.827114 31 C 8.191656 11.723306 14.757299 8.524129 10.067340 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271153 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347246 3.356052 2.059650 35 H 4.384920 4.944290 6.934451 2.537802 5.198534 36 H 4.784360 3.888798 5.444044 3.110440 5.176052 37 H 3.821334 4.585814 7.064994 3.851770 5.940621 38 H 5.208341 4.606878 6.390255 0.977354 2.436897 39 H 6.469738 4.494320 4.497749 2.325147 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866913 3.475089 6.139300 4.881644 2.131621 43 H 2.446120 6.819317 11.113511 6.186139 6.699479 44 H 8.006095 6.396811 7.120203 4.610773 3.131544 45 H 4.433169 8.677571 12.667185 7.033033 7.910451 46 H 4.909698 7.483612 10.182655 4.049332 6.146566 47 H 6.775566 10.845075 14.532606 8.508749 9.613688 48 H 7.118541 9.938464 12.445912 6.288281 8.242759 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717221 12.703892 0.000000 10 C 3.235757 2.974540 4.501496 10.398821 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587858 2.428952 3.609079 10.453253 1.547258 13 C 4.676122 3.424845 4.416671 11.841357 1.535096 14 C 3.026082 5.383557 7.029980 10.099539 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525186 4.317749 4.702920 12.939629 2.577687 17 C 5.504701 3.703671 4.731845 12.236842 2.548755 18 C 1.377609 5.989346 7.754167 6.865815 4.444594 19 C 6.855667 5.240296 5.255606 14.236363 3.867901 20 C 6.839785 4.733222 5.278859 13.589973 3.844841 21 C 6.058004 2.198941 1.324467 12.295979 3.606673 22 C 2.315168 6.471081 7.940679 7.774630 4.816465 23 C 7.399786 5.388335 5.502388 14.509176 4.332998 24 C 2.454814 6.710190 8.605040 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752121 4.127460 26 C 3.746091 7.844281 9.621094 4.833157 6.830107 27 C 2.830746 6.577513 8.655398 4.833741 5.641636 28 C 4.880646 8.714333 10.557674 3.511186 7.934389 29 C 4.216399 7.588657 9.681907 3.511445 6.933068 30 C 5.073934 8.604426 10.590336 2.591977 7.984421 31 C 6.468495 9.740304 11.731513 1.163402 9.303301 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968544 2.734476 4.159905 9.480694 2.160943 34 H 4.072870 3.303541 3.919839 11.137297 2.194398 35 H 2.799426 5.293259 7.178469 9.319616 2.833946 36 H 4.064483 5.510466 6.986895 11.066670 2.768327 37 H 3.257148 6.387247 7.988575 10.134803 3.502390 38 H 3.792940 1.917716 4.052219 9.744462 1.934181 39 H 5.279600 3.545946 4.959969 11.538139 2.710545 40 H 7.586465 6.078230 5.814310 15.074064 4.730549 41 H 7.581751 5.306509 5.862129 14.000316 4.714281 42 H 6.411558 3.228129 2.153177 12.902060 4.016853 43 H 3.359285 7.332863 8.684292 7.746508 5.836395 44 H 7.099356 2.103221 2.150446 11.911997 4.961053 45 H 4.111186 8.215528 9.827899 5.633539 7.108131 46 H 2.449406 5.889051 8.048829 5.652403 4.881246 47 H 5.847215 9.637200 11.398254 3.494347 8.904614 48 H 4.844643 7.766133 9.923006 3.495020 7.271902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909969 2.534015 3.634284 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583211 7.054534 5.333744 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689089 8.337990 6.625883 4.732209 27 C 5.223851 5.876590 7.086689 5.359265 4.123779 28 C 7.366348 7.826511 9.445899 7.697994 5.979922 29 C 6.586736 7.141812 8.356881 6.633976 5.509477 30 C 7.548959 8.030028 9.459893 7.706668 6.310241 31 C 8.923370 9.354407 10.760402 9.011876 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828875 4.236818 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410446 2.733061 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943551 6.408208 5.626152 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490816 4.462014 5.036974 7.289491 6.982583 45 H 6.362578 6.835701 8.595090 6.947574 4.863984 46 H 4.570927 5.312978 6.256304 4.578612 3.716675 47 H 8.305853 8.711133 10.422624 8.681128 6.876337 48 H 7.049105 7.595929 8.616017 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827693 4.543819 4.997725 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276026 9.177969 25 C 4.912273 4.342232 7.250690 5.585242 5.076684 26 C 9.127136 9.158310 2.511244 10.494086 10.524984 27 C 8.141424 7.607229 2.482763 9.440177 8.975459 28 C 10.326674 10.156574 3.780619 11.685546 11.535632 29 C 9.462892 8.776585 3.762792 10.744844 10.134638 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829923 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858764 4.307634 3.969726 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749150 34 H 2.893265 4.122092 4.798440 4.169407 5.116613 35 H 4.551063 3.846276 4.098306 5.569253 4.994401 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296988 5.490218 5.579937 38 H 4.022993 2.899964 4.938805 5.077772 4.220678 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715127 4.803155 7.102589 4.405538 5.371458 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798581 4.892438 7.953249 6.368218 5.533501 45 H 9.240339 9.540990 2.745891 10.611613 10.883469 46 H 7.391784 6.661208 2.670873 8.643287 8.014869 47 H 11.250938 11.180289 4.655777 12.619527 12.558981 48 H 9.811058 8.868321 4.630101 11.037134 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823410 2.538618 9.812040 0.000000 25 C 2.090996 7.662952 5.632894 7.946824 0.000000 26 C 8.830258 3.025629 11.106185 1.403779 9.024811 27 C 8.032810 3.778118 9.783936 1.403215 7.807746 28 C 9.876311 4.409611 12.213752 2.425955 9.857738 29 C 9.167380 4.960032 11.019369 2.426836 8.751888 30 C 10.034441 5.219198 12.180148 2.803776 9.737816 31 C 11.263293 6.624127 13.451889 4.232350 10.817617 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824898 6.132039 4.663777 3.871283 34 H 2.646807 4.614914 5.108096 6.065297 4.137732 35 H 6.410597 4.871277 5.727705 4.901454 6.527716 36 H 6.153624 5.781506 4.316251 6.398549 6.582297 37 H 7.009709 4.634058 5.932965 5.355661 7.593195 38 H 3.677147 5.671173 5.124533 5.635064 3.138956 39 H 4.687795 7.285977 3.372928 7.434838 4.276841 40 H 5.058137 8.515190 2.162733 9.989960 6.336345 41 H 5.779369 9.439992 2.145523 9.850647 5.539574 42 H 1.081145 6.945175 5.175750 8.213050 3.150613 43 H 7.615009 1.080595 9.826188 2.948847 8.471499 44 H 3.136743 8.480612 6.223382 8.508382 1.081491 45 H 8.948874 2.727890 11.342891 2.165832 9.369482 46 H 7.466647 4.044490 8.888277 2.147339 7.141114 47 H 10.706404 5.068264 13.198817 3.408811 10.746625 48 H 9.522009 5.902193 11.179441 3.409985 8.886697 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709014 5.019878 6.821928 6.254543 7.062798 34 H 7.066325 6.557721 8.293675 7.863568 8.651879 35 H 6.254987 4.669786 7.192694 5.859593 7.028239 36 H 7.706555 6.350949 8.763823 7.593405 8.719447 37 H 6.541200 5.516485 7.632882 6.771337 7.738060 38 H 6.935130 5.328724 7.797750 6.404021 7.570778 39 H 8.812855 7.053850 9.703380 8.130873 9.404693 40 H 11.149485 10.261818 12.389682 11.593930 12.599075 41 H 11.223925 9.516633 12.161605 10.598249 11.881836 42 H 9.152607 8.580155 10.278458 9.770437 10.565469 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583803 8.221512 10.304607 9.045163 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382568 3.251912 0.000000 34 H 10.015043 2.606381 1.778881 0.000000 35 H 8.269189 3.059450 4.266258 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527047 1.776031 37 H 9.045706 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600975 3.460923 3.492643 39 H 10.555167 4.319270 4.530194 4.581159 3.546194 40 H 13.957910 4.494146 6.149626 4.650795 6.438285 41 H 13.028262 5.806231 6.602099 6.116076 5.556464 42 H 11.840146 4.914938 3.580348 2.546722 6.846332 43 H 6.635011 5.143131 4.667255 5.397769 5.926846 44 H 11.044449 6.969116 4.766331 5.189954 7.122255 45 H 4.580837 6.844875 5.868305 7.052344 6.736052 46 H 4.596569 5.573803 4.582351 6.085394 3.783629 47 H 2.676179 8.956406 7.685809 9.113615 8.221450 48 H 2.676178 8.048919 6.775343 8.409833 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412167 0.000000 40 H 4.931373 6.132859 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768567 2.498569 4.300572 42 H 6.420186 7.187038 4.508451 5.357783 4.701599 43 H 6.815403 5.592368 6.667633 8.347285 9.354831 44 H 7.266329 8.338926 3.662990 4.661170 7.154572 45 H 8.031575 6.781792 7.433668 9.307558 11.178283 46 H 5.501284 4.870189 4.465282 6.052555 9.516684 47 H 9.757904 8.562245 8.810780 10.753830 13.285722 48 H 7.826667 7.162477 6.520210 8.117437 11.943668 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610408 0.000000 44 H 5.807194 4.167815 9.291427 0.000000 45 H 11.654942 9.149058 2.249733 10.010217 0.000000 46 H 8.508119 8.074532 4.798809 7.531658 4.298448 47 H 13.207338 11.061484 4.700639 11.199048 2.451514 48 H 10.550386 10.211723 6.348172 9.065158 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118005984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3064 361. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000456 -0.000003133 -0.000002125 2 9 0.000000290 -0.000002312 -0.000000779 3 9 -0.000000191 0.000001408 -0.000000224 4 8 -0.000000200 0.000001488 0.000000581 5 7 -0.000000032 -0.000001026 0.000003023 6 7 0.000000092 -0.000000254 -0.000001357 7 7 -0.000000146 0.000000314 0.000003708 8 7 -0.000000061 -0.000001157 0.000005240 9 7 -0.000000294 0.000002438 -0.000000027 10 6 -0.000000043 0.000000010 0.000000132 11 6 0.000000083 -0.000000349 -0.000001696 12 6 0.000000118 -0.000001382 0.000001335 13 6 -0.000000055 0.000000421 -0.000000029 14 6 -0.000000029 0.000001101 -0.000002848 15 6 0.000000193 -0.000001073 -0.000001636 16 6 0.000000137 -0.000000792 -0.000000383 17 6 -0.000000203 0.000001989 0.000000393 18 6 0.000000185 -0.000001180 -0.000001486 19 6 0.000000073 -0.000000483 -0.000000501 20 6 -0.000000317 0.000002349 0.000000250 21 6 0.000000123 -0.000001853 0.000003813 22 6 0.000000429 -0.000002829 -0.000001852 23 6 -0.000000086 0.000001103 -0.000000112 24 6 0.000000089 -0.000000443 -0.000001157 25 6 -0.000000279 0.000000327 0.000005187 26 6 0.000000214 -0.000001348 -0.000001289 27 6 -0.000000104 0.000001233 -0.000000759 28 6 0.000000110 -0.000000613 -0.000000999 29 6 -0.000000228 0.000001961 -0.000000448 30 6 -0.000000069 0.000001070 -0.000000586 31 6 -0.000000251 0.000001801 -0.000000246 32 1 0.000000259 -0.000001354 -0.000002135 33 1 0.000000109 -0.000001486 0.000001427 34 1 0.000000269 -0.000002499 0.000000904 35 1 -0.000000155 0.000002068 -0.000002453 36 1 -0.000000076 0.000001571 -0.000002913 37 1 0.000000072 0.000000723 -0.000004111 38 1 -0.000000245 0.000001564 0.000001761 39 1 -0.000000389 0.000002947 0.000000633 40 1 0.000000209 -0.000001458 -0.000000818 41 1 -0.000000449 0.000003571 0.000000529 42 1 0.000000238 -0.000003036 0.000003451 43 1 0.000000537 -0.000003808 -0.000002003 44 1 -0.000000375 0.000001183 0.000006073 45 1 0.000000389 -0.000002639 -0.000001603 46 1 -0.000000200 0.000001929 -0.000000657 47 1 0.000000197 -0.000001326 -0.000001082 48 1 -0.000000395 0.000003264 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001646 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 0.000000015 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= 4.09D-11 DEPred=-4.94D-12 R=-8.29D+00 Trust test=-8.29D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.27417398D-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: 0.67476 0.32524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 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1.98166 -0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11763 -0.00000 -0.00000 -0.00000 -0.00001 -3.11764 D90 0.02431 -0.00000 -0.00000 -0.00000 -0.00001 0.02431 D91 0.02309 -0.00000 -0.00001 -0.00000 -0.00001 0.02309 D92 -3.11815 -0.00000 -0.00001 -0.00000 -0.00001 -3.11815 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.795571D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714678 2.562757 2 9 0 -3.569173 -1.142498 1.732031 3 9 0 -7.010384 -1.112129 -1.438023 4 8 0 -0.873535 0.290046 -1.258587 5 7 0 -2.130544 2.040723 0.730535 6 7 0 1.550232 -1.017786 0.229944 7 7 0 -1.823194 2.743056 -0.382414 8 7 0 -3.484563 3.761612 0.750819 9 7 0 8.660743 0.930152 -1.670598 10 6 0 -1.561269 -0.209900 -0.138846 11 6 0 -0.886744 -1.562353 0.256227 12 6 0 -1.438021 0.801600 1.025493 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805340 -2.513847 -0.940634 15 6 0 0.478388 -1.383436 0.866273 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519364 -0.242663 -1.770085 18 6 0 2.652129 -0.968650 1.055302 19 6 0 -5.304184 -1.134720 0.170924 20 6 0 -4.851020 -0.456759 -2.113535 21 6 0 -3.121957 2.659742 1.390046 22 6 0 2.404189 -1.316183 2.361075 23 6 0 -5.722445 -0.899763 -1.130601 24 6 0 3.948812 -0.565556 0.491508 25 6 0 -2.665486 3.762670 -0.326767 26 6 0 5.113889 -0.523110 1.273423 27 6 0 4.033613 -0.211603 -0.863682 28 6 0 6.325802 -0.139716 0.723532 29 6 0 5.240580 0.173422 -1.425463 30 6 0 6.396672 0.211812 -0.633143 31 6 0 7.644506 0.607713 -1.204980 32 1 0 -1.527094 -2.012024 1.021020 33 1 0 -0.380010 1.026582 1.182294 34 1 0 -1.859183 0.401380 1.947531 35 1 0 -0.152176 -2.100712 -1.710640 36 1 0 -1.796864 -2.678093 -1.370168 37 1 0 -0.403992 -3.479861 -0.623405 38 1 0 -1.072144 1.245322 -1.315341 39 1 0 -2.815611 0.095406 -2.522219 40 1 0 -5.989095 -1.482389 0.935036 41 1 0 -5.210907 -0.286378 -3.121921 42 1 0 -3.535359 2.283124 2.315321 43 1 0 3.087301 -1.361173 3.197149 44 1 0 -2.679773 4.528944 -1.089815 45 1 0 5.081129 -0.792750 2.323740 46 1 0 3.135055 -0.242838 -1.469287 47 1 0 7.219535 -0.111111 1.337583 48 1 0 5.294151 0.445200 -2.474369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611101 4.273458 6.297555 0.000000 5 N 5.076033 3.633943 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130622 4.811775 7 N 5.930797 4.755718 6.548565 2.772506 1.351440 8 N 7.156598 5.002023 6.401234 4.786121 2.189804 9 N 9.352697 12.862527 15.805354 9.564619 11.110836 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672701 2.969937 6.386118 2.407770 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959386 3.843694 6.111043 4.205487 1.342028 22 C 1.711999 6.008904 10.154259 5.140564 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141176 5.200954 6.618791 25 C 7.072929 5.395922 6.623948 4.017275 2.090252 26 C 4.702433 8.717198 12.437720 6.551453 7.703880 27 C 4.977163 8.087438 11.095525 4.948505 6.753616 28 C 6.077531 9.996658 13.545175 7.479568 8.732935 29 C 6.294672 9.450565 12.318235 6.117504 7.903709 30 C 6.767082 10.331809 13.496288 7.297479 8.827114 31 C 8.191656 11.723305 14.757302 8.524131 10.067340 32 H 2.767173 2.330601 6.076443 3.305038 4.107711 33 H 3.271154 3.895880 7.443252 2.596912 2.072905 34 H 3.416393 2.313886 6.347248 3.356053 2.059650 35 H 4.384921 4.944293 6.934452 2.537801 5.198534 36 H 4.784360 3.888801 5.444046 3.110439 5.176052 37 H 3.821335 4.585817 7.064996 3.851769 5.940621 38 H 5.208344 4.606877 6.390251 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866906 3.475090 6.139310 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186140 6.699477 44 H 8.006096 6.396804 7.120193 4.610774 3.131544 45 H 4.433169 8.677567 12.667183 7.033031 7.910442 46 H 4.909699 7.483615 10.182660 4.049340 6.146576 47 H 6.775565 10.845072 14.532605 8.508749 9.613682 48 H 7.118542 9.938467 12.445918 6.288287 8.242767 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717227 12.703892 0.000000 10 C 3.235757 2.974538 4.501497 10.398822 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587857 2.428952 3.609079 10.453251 1.547258 13 C 4.676122 3.424840 4.416672 11.841359 1.535096 14 C 3.026083 5.383555 7.029982 10.099540 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525186 4.317742 4.702918 12.939630 2.577686 17 C 5.504701 3.703666 4.731848 12.236845 2.548754 18 C 1.377609 5.989349 7.754165 6.865815 4.444594 19 C 6.855667 5.240288 5.255604 14.236364 3.867901 20 C 6.839786 4.733215 5.278862 13.589976 3.844840 21 C 6.058003 2.198941 1.324467 12.295976 3.606675 22 C 2.315168 6.471084 7.940676 7.774630 4.816464 23 C 7.399787 5.388327 5.502388 14.509178 4.332998 24 C 2.454814 6.710194 8.605039 5.395752 5.557412 25 C 6.398044 1.323694 1.353544 11.752127 4.127460 26 C 3.746091 7.844281 9.621088 4.833156 6.830105 27 C 2.830747 6.577523 8.655404 4.833741 5.641639 28 C 4.880646 8.714334 10.557668 3.511186 7.934388 29 C 4.216399 7.588668 9.681913 3.511444 6.933071 30 C 5.073934 8.604432 10.590336 2.591977 7.984422 31 C 6.468495 9.740310 11.731513 1.163402 9.303302 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968543 2.734478 4.159905 9.480691 2.160942 34 H 4.072867 3.303541 3.919839 11.137292 2.194399 35 H 2.799427 5.293257 7.178470 9.319618 2.833946 36 H 4.064484 5.510463 6.986896 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134804 3.502389 38 H 3.792944 1.917716 4.052221 9.744467 1.934181 39 H 5.279601 3.545943 4.959975 11.538143 2.710545 40 H 7.586465 6.078222 5.814307 15.074064 4.730549 41 H 7.581752 5.306503 5.862134 14.000320 4.714281 42 H 6.411555 3.228129 2.153177 12.902053 4.016856 43 H 3.359286 7.332866 8.684288 7.746507 5.836394 44 H 7.099360 2.103221 2.150446 11.912007 4.961052 45 H 4.111186 8.215526 9.827887 5.633539 7.108128 46 H 2.449406 5.889065 8.048841 5.652403 4.881251 47 H 5.847215 9.637199 11.398245 3.494347 8.904612 48 H 4.844644 7.766146 9.923016 3.495020 7.271906 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129013 5.439127 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239377 6.575077 6.147332 26 C 6.174326 6.689084 8.337989 6.625886 4.732209 27 C 5.223852 5.876592 7.086691 5.359265 4.123780 28 C 7.366348 7.826506 9.445898 7.697996 5.979922 29 C 6.586737 7.141814 8.356884 6.633976 5.509477 30 C 7.548959 8.030027 9.459894 7.706669 6.310242 31 C 8.923370 9.354405 10.760404 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222925 2.410448 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408211 5.626149 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490815 4.462014 5.036969 7.289490 6.982585 45 H 6.362578 6.835693 8.595087 6.947577 4.863984 46 H 4.570928 5.312984 6.256309 4.578610 3.716676 47 H 8.305853 8.711126 10.422623 8.681132 6.876337 48 H 7.049106 7.595933 8.616022 6.950691 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309096 6.827690 4.543821 4.997731 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809783 1.470284 9.276026 9.177970 25 C 4.912268 4.342230 7.250692 5.585235 5.076680 26 C 9.127134 9.158310 2.511244 10.494084 10.524984 27 C 8.141426 7.607233 2.482764 9.440180 8.975463 28 C 10.326673 10.156575 3.780619 11.685545 11.535633 29 C 9.462894 8.776589 3.762792 10.744847 10.134642 30 C 10.483246 9.991344 4.273867 11.805494 11.364380 31 C 11.829924 11.210463 5.702423 13.137646 12.573653 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749149 34 H 2.893266 4.122094 4.798436 4.169409 5.116615 35 H 4.551065 3.846276 4.098307 5.569256 4.994401 36 H 3.348166 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579936 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803164 7.102583 4.405546 5.371469 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798574 4.892434 7.953254 6.368209 5.533493 45 H 9.240335 9.540989 2.745890 10.611610 10.883468 46 H 7.391788 6.661214 2.670874 8.643292 8.014874 47 H 11.250935 11.180289 4.655777 12.619525 12.558980 48 H 9.811062 8.868327 4.630101 11.037139 10.191577 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823407 2.538618 9.812041 0.000000 25 C 2.090996 7.662953 5.632888 7.946827 0.000000 26 C 8.830249 3.025628 11.106184 1.403779 9.024810 27 C 8.032813 3.778118 9.783939 1.403216 7.807756 28 C 9.876303 4.409611 12.213752 2.425955 9.857738 29 C 9.167383 4.960032 11.019373 2.426836 8.751898 30 C 10.034438 5.219198 12.180150 2.803776 9.737821 31 C 11.263290 6.624126 13.451892 4.232350 10.817622 32 H 4.950269 4.211286 4.844333 5.688427 6.038175 33 H 3.198225 3.824898 6.132039 4.663775 3.871284 34 H 2.646806 4.614909 5.108098 6.065292 4.137732 35 H 6.410599 4.871278 5.727706 4.901455 6.527717 36 H 6.153627 5.781507 4.316252 6.398550 6.582295 37 H 7.009710 4.634060 5.932966 5.355662 7.593195 38 H 3.677150 5.671177 5.124530 5.635068 3.138958 39 H 4.687802 7.285977 3.372928 7.434840 4.276841 40 H 5.058138 8.515188 2.162733 9.989959 6.336337 41 H 5.779376 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175760 8.213044 3.150613 43 H 7.615003 1.080595 9.826187 2.948847 8.471500 44 H 3.136743 8.480615 6.223373 8.508388 1.081491 45 H 8.948860 2.727889 11.342888 2.165832 9.369476 46 H 7.466656 4.044491 8.888282 2.147339 7.141129 47 H 10.706392 5.068263 13.198816 3.408811 10.746622 48 H 9.522016 5.902193 11.179447 3.409985 8.886711 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709008 5.019879 6.821923 6.254544 7.062795 34 H 7.066317 6.557721 8.293668 7.863567 8.651875 35 H 6.254990 4.669786 7.192697 5.859593 7.028241 36 H 7.706557 6.350949 8.763825 7.593406 8.719448 37 H 6.541204 5.516483 7.632886 6.771335 7.738061 38 H 6.935132 5.328732 7.797753 6.404029 7.570783 39 H 8.812856 7.053855 9.703381 8.130878 9.404696 40 H 11.149483 10.261820 12.389680 11.593932 12.599076 41 H 11.223926 9.516638 12.161607 10.598253 11.881839 42 H 9.152594 8.580154 10.278445 9.770436 10.565462 43 H 2.917213 4.325201 4.254248 5.325424 5.300693 44 H 9.583804 8.221525 10.304610 9.045177 10.061214 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251914 0.000000 34 H 10.015039 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045708 2.473871 4.854808 4.877635 1.774132 38 H 8.740636 4.034337 2.600977 3.460925 3.492642 39 H 10.555170 4.319269 4.530194 4.581162 3.546193 40 H 13.957910 4.494146 6.149626 4.650796 6.438288 41 H 13.028266 5.806229 6.602098 6.116078 5.556464 42 H 11.840139 4.914940 3.580345 2.546722 6.846335 43 H 6.635010 5.143131 4.667255 5.397763 5.926847 44 H 11.044458 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868297 7.052333 6.736056 46 H 4.596569 5.573803 4.582356 6.085398 3.783627 47 H 2.676179 8.956406 7.685802 9.113605 8.221454 48 H 2.676178 8.048919 6.775345 8.409834 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412164 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768563 2.498569 4.300573 42 H 6.420192 7.187041 4.508454 5.357792 4.701605 43 H 6.815404 5.592370 6.667637 8.347285 9.354828 44 H 7.266326 8.338925 3.662991 4.661168 7.154562 45 H 8.031578 6.781797 7.433668 9.307558 11.178280 46 H 5.501282 4.870184 4.465294 6.052561 9.516688 47 H 9.757907 8.562250 8.810781 10.753831 13.285720 48 H 7.826667 7.162473 6.520220 8.117443 11.943671 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807187 4.167815 9.291431 0.000000 45 H 11.654941 9.149040 2.249732 10.010214 0.000000 46 H 8.508124 8.074537 4.798809 7.531675 4.298448 47 H 13.207339 11.061468 4.700638 11.199048 2.451514 48 H 10.550393 10.211726 6.348172 9.065176 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118327927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2834 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000003171 -0.000002051 2 9 0.000000301 -0.000002325 -0.000000802 3 9 -0.000000200 0.000001408 -0.000000225 4 8 -0.000000181 0.000001465 0.000000636 5 7 -0.000000168 -0.000001110 0.000003233 6 7 0.000000120 -0.000000225 -0.000001305 7 7 -0.000000014 0.000000333 0.000003649 8 7 0.000000058 -0.000001307 0.000005314 9 7 -0.000000241 0.000002453 -0.000000050 10 6 -0.000000069 0.000000080 0.000000023 11 6 0.000000108 -0.000000400 -0.000001666 12 6 0.000000160 -0.000001350 0.000001256 13 6 -0.000000127 0.000000399 0.000000044 14 6 -0.000000028 0.000001098 -0.000002861 15 6 0.000000209 -0.000001042 -0.000001708 16 6 0.000000182 -0.000000735 -0.000000473 17 6 -0.000000189 0.000001978 0.000000415 18 6 0.000000224 -0.000001186 -0.000001573 19 6 0.000000131 -0.000000492 -0.000000432 20 6 -0.000000254 0.000002368 0.000000222 21 6 0.000000063 -0.000001760 0.000003700 22 6 0.000000424 -0.000002790 -0.000001887 23 6 -0.000000179 0.000001072 -0.000000120 24 6 0.000000099 -0.000000447 -0.000001168 25 6 -0.000000445 0.000000458 0.000005182 26 6 0.000000126 -0.000001364 -0.000001306 27 6 -0.000000131 0.000001210 -0.000000669 28 6 0.000000116 -0.000000623 -0.000000983 29 6 -0.000000235 0.000001980 -0.000000436 30 6 -0.000000046 0.000001078 -0.000000635 31 6 -0.000000304 0.000001787 -0.000000222 32 1 0.000000245 -0.000001349 -0.000002131 33 1 0.000000148 -0.000001497 0.000001440 34 1 0.000000272 -0.000002501 0.000000860 35 1 -0.000000159 0.000002070 -0.000002437 36 1 -0.000000063 0.000001579 -0.000002904 37 1 0.000000072 0.000000719 -0.000004101 38 1 -0.000000266 0.000001529 0.000001843 39 1 -0.000000391 0.000002945 0.000000653 40 1 0.000000193 -0.000001459 -0.000000826 41 1 -0.000000468 0.000003569 0.000000526 42 1 0.000000270 -0.000003034 0.000003372 43 1 0.000000541 -0.000003816 -0.000002003 44 1 -0.000000342 0.000001178 0.000006074 45 1 0.000000391 -0.000002646 -0.000001623 46 1 -0.000000198 0.000001936 -0.000000640 47 1 0.000000216 -0.000001336 -0.000001091 48 1 -0.000000387 0.000003272 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.12114747D-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: 0.49965 0.50035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 0.00000 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-3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.473519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714673 2.562760 2 9 0 -3.569174 -1.142502 1.732030 3 9 0 -7.010382 -1.112134 -1.438028 4 8 0 -0.873534 0.290049 -1.258584 5 7 0 -2.130547 2.040723 0.730536 6 7 0 1.550233 -1.017784 0.229946 7 7 0 -1.823192 2.743060 -0.382409 8 7 0 -3.484569 3.761611 0.750816 9 7 0 8.660744 0.930144 -1.670603 10 6 0 -1.561269 -0.209899 -0.138844 11 6 0 -0.886743 -1.562351 0.256230 12 6 0 -1.438024 0.801601 1.025496 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805339 -2.513846 -0.940632 15 6 0 0.478388 -1.383432 0.866275 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519363 -0.242661 -1.770085 18 6 0 2.652130 -0.968647 1.055303 19 6 0 -5.304183 -1.134724 0.170921 20 6 0 -4.851018 -0.456759 -2.113536 21 6 0 -3.121965 2.659739 1.390043 22 6 0 2.404190 -1.316178 2.361077 23 6 0 -5.722443 -0.899766 -1.130604 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665486 3.762672 -0.326765 26 6 0 5.113891 -0.523113 1.273421 27 6 0 4.033612 -0.211601 -0.863682 28 6 0 6.325804 -0.139721 0.723529 29 6 0 5.240580 0.173422 -1.425465 30 6 0 6.396673 0.211809 -0.633146 31 6 0 7.644507 0.607707 -1.204984 32 1 0 -1.527093 -2.012022 1.021023 33 1 0 -0.380014 1.026584 1.182299 34 1 0 -1.859187 0.401381 1.947532 35 1 0 -0.152175 -2.100710 -1.710637 36 1 0 -1.796862 -2.678092 -1.370165 37 1 0 -0.403990 -3.479859 -0.623401 38 1 0 -1.072143 1.245325 -1.315336 39 1 0 -2.815609 0.095409 -2.522218 40 1 0 -5.989094 -1.482395 0.935032 41 1 0 -5.210905 -0.286377 -3.121923 42 1 0 -3.535372 2.283119 2.315314 43 1 0 3.087303 -1.361167 3.197150 44 1 0 -2.679769 4.528948 -1.089812 45 1 0 5.081132 -0.792755 2.323737 46 1 0 3.135054 -0.242833 -1.469285 47 1 0 7.219538 -0.111119 1.337578 48 1 0 5.294150 0.445202 -2.474370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076032 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811777 7 N 5.930793 4.755722 6.548571 2.772507 1.351440 8 N 7.156598 5.002025 6.401233 4.786119 2.189804 9 N 9.352697 12.862530 15.805352 9.564620 11.110842 10 C 3.861580 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672700 2.969938 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980050 4.400988 5.660016 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959387 3.843694 6.111038 4.205484 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641459 11.141176 5.200953 6.618795 25 C 7.072926 5.395926 6.623953 4.017274 2.090252 26 C 4.702433 8.717201 12.437720 6.551453 7.703886 27 C 4.977163 8.087438 11.095523 4.948504 6.753618 28 C 6.077531 9.996661 13.545175 7.479569 8.732941 29 C 6.294672 9.450566 12.318233 6.117503 7.903712 30 C 6.767082 10.331811 13.496287 7.297479 8.827119 31 C 8.191656 11.723307 14.757301 8.524131 10.067346 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271151 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944290 6.934450 2.537802 5.198534 36 H 4.784361 3.888797 5.444044 3.110441 5.176052 37 H 3.821336 4.585814 7.064994 3.851770 5.940621 38 H 5.208340 4.606878 6.390254 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851489 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866909 3.475088 6.139300 4.881644 2.131621 43 H 2.446120 6.819316 11.113511 6.186138 6.699477 44 H 8.006092 6.396809 7.120200 4.610774 3.131545 45 H 4.433169 8.677571 12.667185 7.033032 7.910449 46 H 4.909699 7.483615 10.182657 4.049338 6.146576 47 H 6.775566 10.845076 14.532606 8.508750 9.613689 48 H 7.118542 9.938467 12.445915 6.288286 8.242769 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717230 12.703901 0.000000 10 C 3.235758 2.974540 4.501496 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587860 2.428952 3.609079 10.453257 1.547258 13 C 4.676122 3.424844 4.416670 11.841360 1.535096 14 C 3.026082 5.383557 7.029980 10.099537 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525186 4.317747 4.702919 12.939631 2.577686 17 C 5.504701 3.703670 4.731844 12.236845 2.548754 18 C 1.377609 5.989347 7.754168 6.865815 4.444594 19 C 6.855667 5.240294 5.255604 14.236365 3.867901 20 C 6.839786 4.733221 5.278858 13.589975 3.844840 21 C 6.058006 2.198941 1.324467 12.295987 3.606673 22 C 2.315168 6.471080 7.940678 7.774630 4.816464 23 C 7.399786 5.388333 5.502386 14.509178 4.332998 24 C 2.454814 6.710194 8.605044 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752132 4.127460 26 C 3.746091 7.844282 9.621096 4.833156 6.830107 27 C 2.830747 6.577522 8.655407 4.833741 5.641639 28 C 4.880646 8.714336 10.557678 3.511186 7.934390 29 C 4.216399 7.588667 9.681917 3.511445 6.933072 30 C 5.073934 8.604433 10.590344 2.591977 7.984423 31 C 6.468495 9.740312 11.731522 1.163402 9.303304 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968546 2.734476 4.159905 9.480699 2.160943 34 H 4.072871 3.303541 3.919839 11.137300 2.194398 35 H 2.799425 5.293259 7.178469 9.319615 2.833946 36 H 4.064483 5.510466 6.986894 11.066669 2.768327 37 H 3.257146 6.387247 7.988575 10.134800 3.502390 38 H 3.792942 1.917716 4.052219 9.744467 1.934181 39 H 5.279600 3.545945 4.959969 11.538142 2.710545 40 H 7.586466 6.078229 5.814309 15.074065 4.730549 41 H 7.581752 5.306508 5.862129 14.000318 4.714281 42 H 6.411559 3.228129 2.153177 12.902067 4.016853 43 H 3.359285 7.332862 8.684290 7.746508 5.836394 44 H 7.099359 2.103221 2.150446 11.912009 4.961053 45 H 4.111186 8.215527 9.827897 5.633539 7.108130 46 H 2.449406 5.889062 8.048840 5.652403 4.881250 47 H 5.847215 9.637202 11.398256 3.494347 8.904615 48 H 4.844644 7.766145 9.923019 3.495020 7.271906 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942829 5.583213 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689090 8.337990 6.625883 4.732209 27 C 5.223852 5.876595 7.086691 5.359263 4.123779 28 C 7.366348 7.826512 9.445899 7.697993 5.979922 29 C 6.586736 7.141818 8.356884 6.633974 5.509477 30 C 7.548959 8.030032 9.459895 7.706667 6.310242 31 C 8.923370 9.354411 10.760404 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943551 6.408208 5.626152 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835700 8.595089 6.947575 4.863984 46 H 4.570927 5.312985 6.256308 4.578610 3.716676 47 H 8.305853 8.711133 10.422624 8.681129 6.876337 48 H 7.049106 7.595936 8.616021 6.950690 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827695 4.543819 4.997725 22 C 6.662662 7.301192 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177970 25 C 4.912272 4.342231 7.250692 5.585240 5.076682 26 C 9.127136 9.158310 2.511244 10.494086 10.524984 27 C 8.141426 7.607231 2.482763 9.440179 8.975461 28 C 10.326675 10.156575 3.780618 11.685547 11.535632 29 C 9.462894 8.776587 3.762792 10.744846 10.134640 30 C 10.483247 9.991343 4.273867 11.805494 11.364378 31 C 11.829925 11.210462 5.702423 13.137647 12.573652 32 H 2.737813 3.858764 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631938 5.471890 5.749149 34 H 2.893265 4.122093 4.798441 4.169408 5.116613 35 H 4.551063 3.846275 4.098306 5.569253 4.994400 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579937 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715127 4.803155 7.102590 4.405538 5.371459 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798580 4.892437 7.953252 6.368216 5.533499 45 H 9.240338 9.540990 2.745890 10.611612 10.883469 46 H 7.391787 6.661211 2.670874 8.643290 8.014872 47 H 11.250938 11.180289 4.655777 12.619527 12.558981 48 H 9.811062 8.868325 4.630101 11.037137 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823414 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632892 7.946828 0.000000 26 C 8.830259 3.025628 11.106185 1.403779 9.024813 27 C 8.032818 3.778118 9.783938 1.403215 7.807755 28 C 9.876313 4.409611 12.213752 2.425954 9.857743 29 C 9.167389 4.960032 11.019372 2.426836 8.751899 30 C 10.034447 5.219198 12.180149 2.803776 9.737824 31 C 11.263300 6.624126 13.451891 4.232350 10.817626 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824898 6.132039 4.663780 3.871283 34 H 2.646807 4.614912 5.108097 6.065298 4.137732 35 H 6.410597 4.871278 5.727704 4.901453 6.527717 36 H 6.153624 5.781507 4.316251 6.398548 6.582297 37 H 7.009709 4.634059 5.932965 5.355659 7.593195 38 H 3.677148 5.671173 5.124533 5.635066 3.138957 39 H 4.687796 7.285976 3.372928 7.434839 4.276841 40 H 5.058136 8.515190 2.162733 9.989960 6.336343 41 H 5.779369 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945173 5.175750 8.213053 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471498 44 H 3.136743 8.480611 6.223380 8.508386 1.081491 45 H 8.948871 2.727889 11.342890 2.165832 9.369480 46 H 7.466657 4.044491 8.888279 2.147339 7.141126 47 H 10.706405 5.068263 13.198817 3.408811 10.746628 48 H 9.522020 5.902193 11.179444 3.409985 8.886711 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709015 5.019884 6.821930 6.254549 7.062802 34 H 7.066324 6.557725 8.293676 7.863572 8.651882 35 H 6.254987 4.669784 7.192695 5.859591 7.028239 36 H 7.706555 6.350948 8.763823 7.593404 8.719446 37 H 6.541200 5.516481 7.632881 6.771332 7.738057 38 H 6.935131 5.328730 7.797752 6.404028 7.570782 39 H 8.812855 7.053852 9.703381 8.130875 9.404695 40 H 11.149485 10.261819 12.389682 11.593932 12.599077 41 H 11.223925 9.516635 12.161606 10.598251 11.881837 42 H 9.152608 8.580161 10.278459 9.770444 10.565475 43 H 2.917213 4.325200 4.254248 5.325423 5.300693 44 H 9.583805 8.221522 10.304612 9.045175 10.061214 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382572 3.251912 0.000000 34 H 10.015046 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527047 1.776031 37 H 9.045703 2.473871 4.854808 4.877635 1.774132 38 H 8.740636 4.034336 2.600975 3.460924 3.492643 39 H 10.555169 4.319270 4.530194 4.581160 3.546193 40 H 13.957911 4.494146 6.149626 4.650796 6.438284 41 H 13.028264 5.806231 6.602098 6.116077 5.556463 42 H 11.840152 4.914937 3.580348 2.546722 6.846332 43 H 6.635010 5.143131 4.667254 5.397767 5.926847 44 H 11.044459 6.969116 4.766331 5.189954 7.122255 45 H 4.580836 6.844875 5.868303 7.052341 6.736054 46 H 4.596569 5.573803 4.582359 6.085400 3.783626 47 H 2.676179 8.956406 7.685810 9.113614 8.221450 48 H 2.676178 8.048919 6.775350 8.409839 6.060315 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931373 6.132859 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768566 2.498569 4.300573 42 H 6.420186 7.187038 4.508452 5.357784 4.701598 43 H 6.815404 5.592369 6.667632 8.347284 9.354831 44 H 7.266329 8.338926 3.662990 4.661169 7.154570 45 H 8.031576 6.781793 7.433667 9.307558 11.178283 46 H 5.501282 4.870183 4.465290 6.052558 9.516687 47 H 9.757905 8.562245 8.810782 10.753830 13.285722 48 H 7.826665 7.162471 6.520218 8.117441 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610406 0.000000 44 H 5.807192 4.167815 9.291427 0.000000 45 H 11.654941 9.149055 2.249732 10.010216 0.000000 46 H 8.508121 8.074540 4.798809 7.531670 4.298448 47 H 13.207338 11.061485 4.700638 11.199051 2.451514 48 H 10.550389 10.211732 6.348172 9.065174 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117497815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3394 468. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000479 -0.000003134 -0.000002121 2 9 0.000000313 -0.000002322 -0.000000745 3 9 -0.000000150 0.000001417 -0.000000208 4 8 -0.000000199 0.000001490 0.000000591 5 7 0.000000033 -0.000000984 0.000002879 6 7 0.000000065 -0.000000238 -0.000001373 7 7 -0.000000230 0.000000356 0.000003765 8 7 -0.000000099 -0.000001050 0.000005258 9 7 -0.000000340 0.000002425 -0.000000003 10 6 -0.000000001 0.000000067 0.000000110 11 6 0.000000107 -0.000000370 -0.000001682 12 6 0.000000103 -0.000001350 0.000001333 13 6 -0.000000028 0.000000425 -0.000000015 14 6 -0.000000021 0.000001092 -0.000002852 15 6 0.000000188 -0.000001073 -0.000001652 16 6 0.000000093 -0.000000791 -0.000000388 17 6 -0.000000268 0.000001986 0.000000321 18 6 0.000000201 -0.000001201 -0.000001436 19 6 0.000000051 -0.000000482 -0.000000520 20 6 -0.000000309 0.000002339 0.000000287 21 6 0.000000106 -0.000001930 0.000003887 22 6 0.000000410 -0.000002824 -0.000001854 23 6 -0.000000104 0.000001104 -0.000000145 24 6 0.000000098 -0.000000447 -0.000001157 25 6 -0.000000171 0.000000190 0.000005123 26 6 0.000000208 -0.000001351 -0.000001284 27 6 -0.000000123 0.000001228 -0.000000755 28 6 0.000000095 -0.000000636 -0.000000923 29 6 -0.000000287 0.000001967 -0.000000483 30 6 -0.000000157 0.000001040 -0.000000543 31 6 -0.000000035 0.000001870 -0.000000349 32 1 0.000000244 -0.000001356 -0.000002130 33 1 0.000000118 -0.000001500 0.000001430 34 1 0.000000270 -0.000002509 0.000000892 35 1 -0.000000154 0.000002073 -0.000002449 36 1 -0.000000083 0.000001574 -0.000002914 37 1 0.000000070 0.000000724 -0.000004107 38 1 -0.000000256 0.000001542 0.000001800 39 1 -0.000000381 0.000002942 0.000000646 40 1 0.000000211 -0.000001454 -0.000000817 41 1 -0.000000445 0.000003568 0.000000541 42 1 0.000000223 -0.000003038 0.000003480 43 1 0.000000527 -0.000003811 -0.000002021 44 1 -0.000000386 0.000001195 0.000006078 45 1 0.000000390 -0.000002637 -0.000001614 46 1 -0.000000207 0.000001926 -0.000000652 47 1 0.000000212 -0.000001322 -0.000001091 48 1 -0.000000381 0.000003270 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000017 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= 5.23D-11 DEPred=-1.47D-12 R=-3.55D+01 Trust test=-3.55D+01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.60603507D-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= 4.19018965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 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2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 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-0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.867469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714675 2.562753 2 9 0 -3.569172 -1.142504 1.732028 3 9 0 -7.010384 -1.112128 -1.438025 4 8 0 -0.873536 0.290054 -1.258585 5 7 0 -2.130548 2.040721 0.730543 6 7 0 1.550233 -1.017785 0.229940 7 7 0 -1.823200 2.743059 -0.382403 8 7 0 -3.484570 3.761609 0.750836 9 7 0 8.660751 0.930135 -1.670598 10 6 0 -1.561270 -0.209897 -0.138846 11 6 0 -0.886743 -1.562351 0.256221 12 6 0 -1.438022 0.801599 1.025497 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805339 -2.513841 -0.940644 15 6 0 0.478388 -1.383434 0.866268 16 6 0 -3.968976 -0.907366 0.461948 17 6 0 -3.519365 -0.242656 -1.770085 18 6 0 2.652129 -0.968648 1.055299 19 6 0 -5.304183 -1.134723 0.170921 20 6 0 -4.851021 -0.456753 -2.113535 21 6 0 -3.121961 2.659736 1.390058 22 6 0 2.404188 -1.316180 2.361072 23 6 0 -5.722445 -0.899761 -1.130603 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665494 3.762672 -0.326751 26 6 0 5.113883 -0.523076 1.273430 27 6 0 4.033623 -0.211639 -0.863693 28 6 0 6.325797 -0.139687 0.723540 29 6 0 5.240593 0.173382 -1.425474 30 6 0 6.396677 0.211804 -0.633144 31 6 0 7.644513 0.607700 -1.204981 32 1 0 -1.527093 -2.012026 1.021013 33 1 0 -0.380012 1.026582 1.182298 34 1 0 -1.859183 0.401375 1.947533 35 1 0 -0.152175 -2.100702 -1.710648 36 1 0 -1.796861 -2.678085 -1.370178 37 1 0 -0.403989 -3.479855 -0.623418 38 1 0 -1.072148 1.245330 -1.315336 39 1 0 -2.815612 0.095416 -2.522219 40 1 0 -5.989094 -1.482396 0.935032 41 1 0 -5.210909 -0.286369 -3.121921 42 1 0 -3.535362 2.283114 2.315332 43 1 0 3.087300 -1.361171 3.197146 44 1 0 -2.679783 4.528948 -1.089796 45 1 0 5.081115 -0.792685 2.323755 46 1 0 3.135071 -0.242899 -1.469305 47 1 0 7.219525 -0.111056 1.337598 48 1 0 5.294171 0.445131 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076027 3.633942 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130624 4.811779 7 N 5.930791 4.755716 6.548563 2.772506 1.351440 8 N 7.156591 5.002022 6.401234 4.786122 2.189804 9 N 9.352697 12.862532 15.805359 9.564627 11.110851 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916136 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229510 1.352123 3.591934 3.738422 3.484706 17 C 6.259424 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260414 9.980051 4.400989 5.660015 19 C 6.536680 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661237 21 C 5.959378 3.843693 6.111043 4.205487 1.342028 22 C 1.711999 6.008902 10.154258 5.140563 5.872924 23 C 7.497772 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641458 11.141178 5.200957 6.618796 25 C 7.072923 5.395920 6.623947 4.017275 2.090252 26 C 4.702432 8.717193 12.437717 6.551448 7.703867 27 C 4.977163 8.087446 11.095532 4.948520 6.753645 28 C 6.077530 9.996655 13.545174 7.479566 8.732927 29 C 6.294673 9.450573 12.318243 6.117519 7.903739 30 C 6.767082 10.331812 13.496292 7.297486 8.827125 31 C 8.191656 11.723309 14.757307 8.524138 10.067354 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271148 3.895880 7.443252 2.596912 2.072905 34 H 3.416386 2.313886 6.347249 3.356052 2.059650 35 H 4.384923 4.944293 6.934453 2.537801 5.198534 36 H 4.784362 3.888801 5.444046 3.110439 5.176052 37 H 3.821340 4.585817 7.064996 3.851769 5.940621 38 H 5.208340 4.606877 6.390251 0.977354 2.436900 39 H 6.469735 4.494320 4.497749 2.325148 3.851491 40 H 6.938204 2.570359 2.609892 5.841443 5.229009 41 H 8.360956 5.195102 2.599133 4.755742 5.453939 42 H 5.866898 3.475089 6.139311 4.881648 2.131621 43 H 2.446120 6.819312 11.113508 6.186139 6.699473 44 H 8.006090 6.396802 7.120190 4.610775 3.131544 45 H 4.433168 8.677556 12.667177 7.033019 7.910411 46 H 4.909700 7.483629 10.182671 4.049368 6.146625 47 H 6.775565 10.845065 14.532602 8.508742 9.613663 48 H 7.118542 9.938479 12.445930 6.288309 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613534 10.717247 12.703913 0.000000 10 C 3.235759 2.974538 4.501497 10.398829 0.000000 11 C 2.497218 4.452117 5.944569 10.053843 1.562113 12 C 3.587860 2.428953 3.609079 10.453261 1.547258 13 C 4.676124 3.424839 4.416672 11.841365 1.535096 14 C 3.026081 5.383555 7.029982 10.099537 2.553912 15 C 1.299024 4.887170 6.495369 8.873520 2.558837 16 C 5.525187 4.317741 4.702917 12.939636 2.577686 17 C 5.504703 3.703665 4.731849 12.236853 2.548754 18 C 1.377609 5.989351 7.754166 6.865816 4.444594 19 C 6.855668 5.240286 5.255603 14.236370 3.867901 20 C 6.839787 4.733214 5.278863 13.589983 3.844840 21 C 6.058006 2.198941 1.324467 12.295993 3.606675 22 C 2.315168 6.471081 7.940671 7.774630 4.816462 23 C 7.399788 5.388325 5.502388 14.509184 4.332998 24 C 2.454815 6.710201 8.605045 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752149 4.127460 26 C 3.746092 7.844268 9.621071 4.833157 6.830100 27 C 2.830747 6.577558 8.655439 4.833741 5.641652 28 C 4.880646 8.714327 10.557658 3.511186 7.934385 29 C 4.216399 7.588703 9.681950 3.511445 6.933083 30 C 5.073935 8.604447 10.590351 2.591977 7.984427 31 C 6.468496 9.740328 11.731532 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968547 2.734478 4.159904 9.480702 2.160942 34 H 4.072869 3.303541 3.919839 11.137301 2.194399 35 H 2.799425 5.293258 7.178471 9.319616 2.833946 36 H 4.064483 5.510463 6.986896 11.066669 2.768327 37 H 3.257145 6.387246 7.988576 10.134797 3.502389 38 H 3.792948 1.917716 4.052222 9.744479 1.934181 39 H 5.279602 3.545942 4.959976 11.538151 2.710545 40 H 7.586466 6.078221 5.814306 15.074069 4.730549 41 H 7.581753 5.306502 5.862134 14.000327 4.714281 42 H 6.411557 3.228129 2.153177 12.902068 4.016856 43 H 3.359286 7.332864 8.684283 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912032 4.961052 45 H 4.111186 8.215494 9.827849 5.633539 7.108116 46 H 2.449407 5.889122 8.048898 5.652403 4.881273 47 H 5.847215 9.637181 11.398221 3.494347 8.904606 48 H 4.844644 7.766199 9.923073 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942830 5.583213 7.054537 5.333744 3.585139 25 C 5.644438 3.478967 4.239376 6.575078 6.147332 26 C 6.174327 6.689073 8.337985 6.625892 4.732209 27 C 5.223853 5.876614 7.086702 5.359254 4.123780 28 C 7.366349 7.826500 9.445896 7.698001 5.979922 29 C 6.586737 7.141835 8.356895 6.633966 5.509478 30 C 7.548960 8.030035 9.459899 7.706667 6.310242 31 C 8.923372 9.354415 10.760409 9.011874 7.720624 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133515 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222925 2.410448 2.733058 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943558 6.408211 5.626148 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036968 7.289490 6.982585 45 H 6.362578 6.835669 8.595077 6.947590 4.863984 46 H 4.570928 5.313022 6.256327 4.578590 3.716677 47 H 8.305854 8.711112 10.422617 8.681140 6.876337 48 H 7.049107 7.595965 8.616037 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309097 6.827690 4.543821 4.997731 22 C 6.662659 7.301191 1.373789 8.015527 8.567309 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809786 1.470284 9.276027 9.177972 25 C 4.912267 4.342230 7.250694 5.585233 5.076679 26 C 9.127130 9.158307 2.511244 10.494081 10.524982 27 C 8.141435 7.607243 2.482764 9.440188 8.975472 28 C 10.326670 10.156574 3.780618 11.685544 11.535632 29 C 9.462903 8.776600 3.762792 10.744855 10.134652 30 C 10.483250 9.991349 4.273867 11.805498 11.364384 31 C 11.829928 11.210469 5.702423 13.137651 12.573659 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631935 5.471890 5.749149 34 H 2.893267 4.122095 4.798436 4.169409 5.116615 35 H 4.551065 3.846276 4.098308 5.569256 4.994401 36 H 3.348166 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579936 38 H 4.022991 2.899961 4.938810 5.077769 4.220674 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715133 4.803166 7.102583 4.405546 5.371470 43 H 7.581443 8.341012 2.220576 8.923357 9.593657 44 H 5.798573 4.892433 7.953256 6.368207 5.533492 45 H 9.240326 9.540980 2.745890 10.611602 10.883461 46 H 7.391803 6.661231 2.670874 8.643304 8.014889 47 H 11.250930 11.180284 4.655777 12.619520 12.558977 48 H 9.811076 8.868343 4.630101 11.037151 10.191591 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078018 8.854793 0.000000 24 C 7.823411 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632886 7.946834 0.000000 26 C 8.830234 3.025627 11.106181 1.403779 9.024795 27 C 8.032844 3.778118 9.783947 1.403216 7.807793 28 C 9.876293 4.409610 12.213750 2.425955 9.857730 29 C 9.167415 4.960032 11.019382 2.426837 8.751937 30 C 10.034450 5.219198 12.180154 2.803776 9.737837 31 C 11.263305 6.624126 13.451897 4.232350 10.817642 32 H 4.950269 4.211286 4.844333 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663779 3.871284 34 H 2.646806 4.614905 5.108098 6.065294 4.137732 35 H 6.410599 4.871280 5.727706 4.901455 6.527717 36 H 6.153628 5.781508 4.316253 6.398549 6.582295 37 H 7.009710 4.634062 5.932966 5.355659 7.593195 38 H 3.677151 5.671175 5.124530 5.635073 3.138958 39 H 4.687803 7.285976 3.372928 7.434842 4.276842 40 H 5.058137 8.515186 2.162733 9.989960 6.336335 41 H 5.779377 9.439991 2.145523 9.850651 5.539570 42 H 1.081145 6.945161 5.175760 8.213047 3.150613 43 H 7.614998 1.080595 9.826185 2.948847 8.471497 44 H 3.136743 8.480612 6.223371 8.508395 1.081491 45 H 8.948825 2.727888 11.342881 2.165832 9.369440 46 H 7.466707 4.044492 8.888295 2.147339 7.141189 47 H 10.706371 5.068262 13.198812 3.408811 10.746600 48 H 9.522064 5.902193 11.179459 3.409985 8.886770 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708995 5.019905 6.821915 6.254568 7.062804 34 H 7.066305 6.557739 8.293661 7.863585 8.651881 35 H 6.254996 4.669775 7.192703 5.859583 7.028239 36 H 7.706563 6.350940 8.763830 7.593397 8.719447 37 H 6.541214 5.516464 7.632892 6.771317 7.738055 38 H 6.935124 5.328756 7.797749 6.404053 7.570793 39 H 8.812853 7.053866 9.703381 8.130890 9.404702 40 H 11.149479 10.261827 12.389678 11.593940 12.599079 41 H 11.223924 9.516646 12.161607 10.598263 11.881844 42 H 9.152578 8.580182 10.278435 9.770464 10.565473 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221564 10.304602 9.045219 10.061232 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382575 3.251914 0.000000 34 H 10.015046 2.606382 1.778881 0.000000 35 H 8.269188 3.059450 4.266257 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740648 4.034336 2.600976 3.460925 3.492643 39 H 10.555178 4.319269 4.530194 4.581162 3.546193 40 H 13.957915 4.494146 6.149626 4.650797 6.438288 41 H 13.028273 5.806229 6.602098 6.116079 5.556464 42 H 11.840152 4.914939 3.580345 2.546722 6.846335 43 H 6.635010 5.143130 4.667251 5.397759 5.926849 44 H 11.044480 6.969114 4.766332 5.189954 7.122256 45 H 4.580837 6.844877 5.868268 7.052309 6.736069 46 H 4.596569 5.573802 4.582400 6.085429 3.783605 47 H 2.676179 8.956407 7.685785 9.113591 8.221462 48 H 2.676178 8.048918 6.775381 8.409861 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412164 0.000000 40 H 4.931377 6.132862 6.056484 4.951066 0.000000 41 H 4.521574 6.288669 4.768563 2.498569 4.300573 42 H 6.420192 7.187040 4.508455 5.357794 4.701605 43 H 6.815405 5.592372 6.667635 8.347284 9.354826 44 H 7.266326 8.338926 3.662992 4.661169 7.154560 45 H 8.031590 6.781819 7.433649 9.307550 11.178272 46 H 5.501265 4.870150 4.465336 6.052580 9.516700 47 H 9.757915 8.562263 8.810770 10.753827 13.285715 48 H 7.826653 7.162446 6.520256 8.117461 11.943683 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807186 4.167815 9.291428 0.000000 45 H 11.654934 9.149004 2.249730 10.010177 0.000000 46 H 8.508138 8.074583 4.798810 7.531739 4.298448 47 H 13.207336 11.061446 4.700637 11.199026 2.451514 48 H 10.550407 10.211769 6.348173 9.065241 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116359713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000456 -0.000003131 -0.000002092 2 9 0.000000320 -0.000002334 -0.000000730 3 9 -0.000000115 0.000001420 -0.000000196 4 8 -0.000000205 0.000001465 0.000000609 5 7 0.000000137 -0.000001086 0.000002792 6 7 0.000000050 -0.000000235 -0.000001382 7 7 -0.000000260 0.000000422 0.000003809 8 7 -0.000000100 -0.000001029 0.000005155 9 7 -0.000000301 0.000002437 -0.000000022 10 6 0.000000049 0.000000133 0.000000074 11 6 0.000000135 -0.000000418 -0.000001645 12 6 0.000000106 -0.000001317 0.000001309 13 6 -0.000000024 0.000000417 0.000000006 14 6 -0.000000017 0.000001077 -0.000002864 15 6 0.000000219 -0.000001048 -0.000001680 16 6 0.000000048 -0.000000792 -0.000000396 17 6 -0.000000324 0.000001992 0.000000254 18 6 0.000000138 -0.000001203 -0.000001443 19 6 0.000000070 -0.000000481 -0.000000514 20 6 -0.000000291 0.000002333 0.000000318 21 6 0.000000042 -0.000001869 0.000003918 22 6 0.000000411 -0.000002831 -0.000001830 23 6 -0.000000145 0.000001097 -0.000000177 24 6 0.000000106 -0.000000443 -0.000001174 25 6 -0.000000164 0.000000165 0.000005182 26 6 0.000000304 -0.000001333 -0.000001273 27 6 -0.000000126 0.000001238 -0.000000785 28 6 0.000000120 -0.000000607 -0.000001057 29 6 -0.000000158 0.000001992 -0.000000412 30 6 -0.000000116 0.000001044 -0.000000548 31 6 -0.000000255 0.000001798 -0.000000252 32 1 0.000000236 -0.000001350 -0.000002126 33 1 0.000000126 -0.000001504 0.000001436 34 1 0.000000259 -0.000002517 0.000000881 35 1 -0.000000154 0.000002079 -0.000002444 36 1 -0.000000084 0.000001578 -0.000002912 37 1 0.000000066 0.000000725 -0.000004100 38 1 -0.000000265 0.000001538 0.000001831 39 1 -0.000000363 0.000002947 0.000000670 40 1 0.000000210 -0.000001457 -0.000000818 41 1 -0.000000449 0.000003566 0.000000546 42 1 0.000000205 -0.000003058 0.000003493 43 1 0.000000545 -0.000003812 -0.000002030 44 1 -0.000000379 0.000001183 0.000006098 45 1 0.000000360 -0.000002659 -0.000001611 46 1 -0.000000219 0.000001934 -0.000000644 47 1 0.000000187 -0.000001336 -0.000001106 48 1 -0.000000393 0.000003268 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001646 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 0.000000023 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.55D-11 DEPred=-1.87D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.56290491D-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= 4.19018971D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00001 -0.00001 3.12090 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 0.00000 0.00000 -0.00001 -0.00001 3.14019 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00000 -0.00000 -0.98137 D11 1.10575 -0.00000 0.00000 -0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 0.00000 -0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 0.00000 -0.00000 -0.00000 -2.06857 D15 -0.01073 0.00000 0.00000 -0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 -0.00000 0.03308 D20 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 0.00001 0.00001 -3.12052 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13694 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 0.00000 0.00000 -0.92411 D31 1.24691 -0.00000 0.00000 0.00000 0.00000 1.24692 D32 -2.98850 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 -0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 -0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 -0.00000 0.00000 0.00000 0.00000 1.17209 D37 -2.94007 -0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 0.00000 -0.00000 -0.00000 1.15755 D40 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92708 D41 -3.02710 -0.00000 0.00000 -0.00000 -0.00000 -3.02711 D42 -3.07494 -0.00000 0.00000 -0.00000 -0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 -0.00000 -0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 -0.00000 -0.00000 -0.97642 D45 -0.96843 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05306 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 -0.00000 -0.00000 1.13009 D48 -3.09924 -0.00000 0.00000 -0.00000 -0.00000 -3.09924 D49 0.04735 -0.00000 0.00000 -0.00000 -0.00000 0.04735 D50 1.12373 0.00000 0.00000 -0.00000 -0.00000 1.12373 D51 -2.01285 0.00000 0.00000 -0.00000 -0.00000 -2.01285 D52 -0.98911 -0.00000 0.00000 -0.00000 -0.00000 -0.98911 D53 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06215 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00002 0.00002 1.92784 D64 -1.24511 0.00000 0.00000 0.00002 0.00002 -1.24509 D65 -2.17214 0.00000 0.00000 0.00002 0.00002 -2.17212 D66 0.93812 -0.00000 0.00000 0.00002 0.00002 0.93814 D67 -0.10991 0.00000 0.00000 0.00002 0.00002 -0.10989 D68 3.00035 -0.00000 0.00000 0.00002 0.00002 3.00037 D69 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 -0.00000 0.00000 0.00001 0.00001 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11767 0.00000 0.00000 0.00009 0.00009 -3.11758 D90 0.02428 0.00000 0.00000 0.00009 0.00009 0.02437 D91 0.02306 0.00000 0.00000 0.00010 0.00010 0.02316 D92 -3.11818 0.00000 0.00000 0.00010 0.00010 -3.11808 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00001 0.00001 -3.14082 D102 0.00240 0.00000 0.00000 0.00001 0.00001 0.00241 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13955 0.00000 0.00000 0.00001 0.00001 -3.13954 D105 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D106 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D109 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13959 D112 -0.00119 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000067 0.000004 NO Predicted change in Energy=-9.195402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714697 2.562765 2 9 0 -3.569174 -1.142479 1.732042 3 9 0 -7.010387 -1.112128 -1.438009 4 8 0 -0.873532 0.290022 -1.258595 5 7 0 -2.130528 2.040726 0.730510 6 7 0 1.550228 -1.017789 0.229955 7 7 0 -1.823173 2.743047 -0.382445 8 7 0 -3.484537 3.761624 0.750776 9 7 0 8.660719 0.930207 -1.670591 10 6 0 -1.561267 -0.209909 -0.138848 11 6 0 -0.886747 -1.562361 0.256239 12 6 0 -1.438013 0.801603 1.025481 13 6 0 -3.038199 -0.457652 -0.476211 14 6 0 -0.805347 -2.513867 -0.940614 15 6 0 0.478385 -1.383443 0.866283 16 6 0 -3.968977 -0.907356 0.461959 17 6 0 -3.519364 -0.242680 -1.770084 18 6 0 2.652127 -0.968660 1.055309 19 6 0 -5.304185 -1.134710 0.170936 20 6 0 -4.851022 -0.456774 -2.113530 21 6 0 -3.121938 2.659758 1.390014 22 6 0 2.404190 -1.316202 2.361081 23 6 0 -5.722447 -0.899764 -1.130591 24 6 0 3.948807 -0.565558 0.491515 25 6 0 -2.665459 3.762667 -0.326810 26 6 0 5.113901 -0.523188 1.273407 27 6 0 4.033585 -0.211517 -0.863654 28 6 0 6.325810 -0.139780 0.723516 29 6 0 5.240548 0.173523 -1.425435 30 6 0 6.396657 0.211839 -0.633136 31 6 0 7.644487 0.607755 -1.204973 32 1 0 -1.527100 -2.012022 1.021036 33 1 0 -0.380001 1.026580 1.182280 34 1 0 -1.859177 0.401394 1.947522 35 1 0 -0.152179 -2.100741 -1.710622 36 1 0 -1.796870 -2.678111 -1.370148 37 1 0 -0.404004 -3.479880 -0.623375 38 1 0 -1.072136 1.245300 -1.315357 39 1 0 -2.815610 0.095378 -2.522222 40 1 0 -5.989097 -1.482368 0.935053 41 1 0 -5.210909 -0.286402 -3.121918 42 1 0 -3.535344 2.283152 2.315291 43 1 0 3.087304 -1.361191 3.197154 44 1 0 -2.679740 4.528933 -1.089865 45 1 0 5.081159 -0.792904 2.323705 46 1 0 3.135014 -0.242695 -1.469241 47 1 0 7.219557 -0.111235 1.337549 48 1 0 5.294102 0.445371 -2.474324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611111 4.273459 6.297555 0.000000 5 N 5.076053 3.633946 6.201289 2.932838 0.000000 6 N 2.562360 5.336673 8.722106 3.130617 4.811760 7 N 5.930814 4.755722 6.548571 2.772505 1.351440 8 N 7.156620 5.002028 6.401239 4.786119 2.189804 9 N 9.352698 12.862512 15.805341 9.564598 11.110786 10 C 3.861590 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672719 2.969938 6.386118 2.407770 1.449832 13 C 5.017686 2.372193 4.139043 2.420108 2.919235 14 C 3.916125 4.081976 6.380815 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023785 4.306948 16 C 5.229518 1.352123 3.591934 3.738422 3.484710 17 C 6.259432 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660008 19 C 6.536686 2.333962 2.345280 4.868687 4.524225 20 C 7.405274 4.111173 2.355563 4.136308 4.661239 21 C 5.959408 3.843697 6.111045 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140572 5.872938 23 C 7.497778 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641451 11.141173 5.200948 6.618773 25 C 7.072948 5.395927 6.623956 4.017273 2.090252 26 C 4.702435 8.717205 12.437725 6.551466 7.703905 27 C 4.977161 8.087414 11.095509 4.948467 6.753536 28 C 6.077532 9.996661 13.545176 7.479574 8.732944 29 C 6.294671 9.450541 12.318217 6.117466 7.903627 30 C 6.767082 10.331797 13.496279 7.297463 8.827075 31 C 8.191656 11.723291 14.757291 8.524112 10.067295 32 H 2.767172 2.330601 6.076442 3.305038 4.107713 33 H 3.271174 3.895880 7.443253 2.596913 2.072905 34 H 3.416413 2.313885 6.347246 3.356052 2.059650 35 H 4.384913 4.944295 6.934456 2.537800 5.198533 36 H 4.784354 3.888805 5.444049 3.110436 5.176052 37 H 3.821321 4.585818 7.064997 3.851769 5.940621 38 H 5.208356 4.606878 6.390253 0.977354 2.436897 39 H 6.469743 4.494320 4.497749 2.325146 3.851490 40 H 6.938209 2.570359 2.609891 5.841443 5.229014 41 H 8.360962 5.195103 2.599133 4.755741 5.453941 42 H 5.866929 3.475093 6.139309 4.881646 2.131622 43 H 2.446121 6.819317 11.113511 6.186148 6.699489 44 H 8.006114 6.396809 7.120202 4.610772 3.131544 45 H 4.433171 8.677588 12.667197 7.033061 7.910510 46 H 4.909696 7.483579 10.182634 4.049271 6.146450 47 H 6.775568 10.845082 14.532613 8.508764 9.613716 48 H 7.118540 9.938433 12.445891 6.288231 8.242649 6 7 8 9 10 6 N 0.000000 7 N 5.089081 0.000000 8 N 6.961530 2.254289 0.000000 9 N 7.613531 10.717168 12.703826 0.000000 10 C 3.235751 2.974539 4.501497 10.398803 0.000000 11 C 2.497218 4.452117 5.944569 10.053839 1.562113 12 C 3.587844 2.428952 3.609079 10.453216 1.547258 13 C 4.676118 3.424844 4.416674 11.841342 1.535096 14 C 3.026088 5.383555 7.029982 10.099550 2.553912 15 C 1.299024 4.887168 6.495369 8.873517 2.558837 16 C 5.525182 4.317747 4.702922 12.939615 2.577687 17 C 5.504699 3.703670 4.731849 12.236829 2.548755 18 C 1.377609 5.989341 7.754158 6.865815 4.444592 19 C 6.855664 5.240294 5.255609 14.236350 3.867902 20 C 6.839784 4.733221 5.278865 13.589961 3.844841 21 C 6.057989 2.198941 1.324467 12.295921 3.606675 22 C 2.315168 6.471092 7.940687 7.774631 4.816469 23 C 7.399784 5.388333 5.502393 14.509165 4.332998 24 C 2.454814 6.710173 8.605017 5.395752 5.557405 25 C 6.398027 1.323694 1.353544 11.752059 4.127460 26 C 3.746091 7.844306 9.621117 4.833156 6.830115 27 C 2.830745 6.577433 8.655310 4.833741 5.641606 28 C 4.880644 8.714342 10.557680 3.511186 7.934391 29 C 4.216397 7.588572 9.681811 3.511445 6.933038 30 C 5.073933 8.604386 10.590287 2.591977 7.984406 31 C 6.468494 9.740257 11.731454 1.163402 9.303284 32 H 3.329302 4.966699 6.102426 10.940440 2.143387 33 H 2.968527 2.734478 4.159905 9.480653 2.160942 34 H 4.072857 3.303541 3.919840 11.137262 2.194398 35 H 2.799431 5.293256 7.178469 9.319626 2.833946 36 H 4.064488 5.510463 6.986897 11.066680 2.768326 37 H 3.257158 6.387245 7.988577 10.134827 3.502389 38 H 3.792934 1.917714 4.052218 9.744431 1.934181 39 H 5.279598 3.545945 4.959974 11.538126 2.710544 40 H 7.586462 6.078228 5.814313 15.074051 4.730549 41 H 7.581751 5.306508 5.862136 14.000306 4.714282 42 H 6.411543 3.228129 2.153177 12.902003 4.016856 43 H 3.359285 7.332877 8.684302 7.746509 5.836400 44 H 7.099343 2.103221 2.150446 11.911930 4.961052 45 H 4.111185 8.215595 9.827970 5.633539 7.108155 46 H 2.449405 5.888921 8.048695 5.652403 4.881195 47 H 5.847214 9.637234 11.398288 3.494347 8.904625 48 H 4.844642 7.766008 9.922868 3.495020 7.271858 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407590 2.451918 4.834994 5.829536 20 C 4.749063 4.804741 2.442773 4.687733 6.175806 21 C 4.909971 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.586005 6.197333 4.757806 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583195 7.054530 5.333749 3.585138 25 C 5.644438 3.478967 4.239381 6.575077 6.147330 26 C 6.174326 6.689104 8.337997 6.625873 4.732209 27 C 5.223850 5.876532 7.086665 5.359291 4.123778 28 C 7.366347 7.826514 9.445901 7.697988 5.979922 29 C 6.586734 7.141754 8.356857 6.634000 5.509475 30 C 7.548957 8.029999 9.459881 7.706677 6.310240 31 C 8.923368 9.354373 10.760389 9.011886 7.720621 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828875 4.236819 3.133516 35 H 2.167484 4.190850 3.542968 1.090969 2.748194 36 H 2.172178 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787207 3.751527 39 H 3.766757 3.870752 2.131092 3.653875 4.951695 40 H 5.147928 5.092845 3.427755 5.608331 6.468604 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103208 2.873569 3.943557 6.408213 5.626150 43 H 4.947983 5.465559 7.199429 5.796767 3.498558 44 H 6.490815 4.462014 5.036973 7.289489 6.982583 45 H 6.362577 6.835747 8.595109 6.947549 4.863985 46 H 4.570925 5.312886 6.256266 4.578658 3.716673 47 H 8.305852 8.711152 10.422634 8.681115 6.876337 48 H 7.049104 7.595848 8.615982 6.950729 6.139654 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781939 4.309096 6.827684 4.543824 4.997731 22 C 6.662663 7.301196 1.373789 8.015531 8.567314 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925213 7.809779 1.470284 9.276021 9.177967 25 C 4.912273 4.342234 7.250684 5.585242 5.076685 26 C 9.127141 9.158318 2.511244 10.494090 10.524991 27 C 8.141403 7.607209 2.482763 9.440160 8.975443 28 C 10.326675 10.156578 3.780619 11.685547 11.535635 29 C 9.462870 8.776564 3.762792 10.744826 10.134620 30 C 10.483234 9.991332 4.273867 11.805484 11.364369 31 C 11.829910 11.210449 5.702423 13.137634 12.573640 32 H 2.737812 3.858761 4.307634 3.969725 4.826257 33 H 4.140015 4.492557 3.631928 5.471890 5.749150 34 H 2.893265 4.122092 4.798433 4.169407 5.116613 35 H 4.551068 3.846279 4.098307 5.569259 4.994405 36 H 3.348169 3.009694 5.347769 4.130168 3.848999 37 H 4.528229 4.636796 4.296992 5.490221 5.579937 38 H 4.022992 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803163 7.102579 4.405546 5.371467 43 H 7.581448 8.341018 2.220576 8.923361 9.593662 44 H 5.798580 4.892438 7.953245 6.368217 5.533501 45 H 9.240355 9.541009 2.745891 10.611627 10.883485 46 H 7.391751 6.661175 2.670873 8.643260 8.014842 47 H 11.250945 11.180299 4.655777 12.619533 12.558990 48 H 9.811028 8.868289 4.630101 11.037108 10.191544 21 22 23 24 25 21 C 0.000000 22 C 6.876723 0.000000 23 C 5.078020 8.854797 0.000000 24 C 7.823388 2.538618 9.812037 0.000000 25 C 2.090996 7.662963 5.632895 7.946804 0.000000 26 C 8.830277 3.025630 11.106190 1.403779 9.024837 27 C 8.032730 3.778117 9.783921 1.403216 7.807658 28 C 9.876314 4.409613 12.213754 2.425954 9.857747 29 C 9.167295 4.960031 11.019353 2.426836 8.751792 30 C 10.034396 5.219199 12.180140 2.803776 9.737769 31 C 11.263241 6.624127 13.451879 4.232350 10.817560 32 H 4.950271 4.211286 4.844332 5.688428 6.038177 33 H 3.198226 3.824908 6.132039 4.663757 3.871284 34 H 2.646807 4.614918 5.108096 6.065281 4.137732 35 H 6.410598 4.871273 5.727710 4.901457 6.527715 36 H 6.153629 5.781503 4.316255 6.398553 6.582296 37 H 7.009711 4.634052 5.932967 5.355671 7.593195 38 H 3.677148 5.671184 5.124532 5.635056 3.138955 39 H 4.687800 7.285981 3.372928 7.434836 4.276843 40 H 5.058142 8.515189 2.162733 9.989955 6.336344 41 H 5.779376 9.439995 2.145523 9.850646 5.539576 42 H 1.081145 6.945179 5.175759 8.213028 3.150613 43 H 7.615017 1.080595 9.826189 2.948847 8.471512 44 H 3.136743 8.480624 6.223381 8.508362 1.081491 45 H 8.948937 2.727893 11.342905 2.165832 9.369554 46 H 7.466527 4.044489 8.888252 2.147339 7.140977 47 H 10.706432 5.068266 13.198824 3.408811 10.746662 48 H 9.521888 5.902192 11.179417 3.409985 8.886556 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141262 8.078490 7.520831 8.394509 33 H 5.709032 5.019808 6.821932 6.254475 7.062764 34 H 7.066336 6.557669 8.293677 7.863515 8.651851 35 H 6.254975 4.669813 7.192687 5.859618 7.028247 36 H 7.706545 6.350971 8.763817 7.593427 8.719455 37 H 6.541184 5.516532 7.632874 6.771382 7.738079 38 H 6.935150 5.328671 7.797759 6.403968 7.570755 39 H 8.812864 7.053829 9.703385 8.130851 9.404683 40 H 11.149488 10.261801 12.389682 11.593913 12.599066 41 H 11.223933 9.516619 12.161610 10.598233 11.881830 42 H 9.152623 8.580079 10.278458 9.770356 10.565425 43 H 2.917216 4.325200 4.254251 5.325424 5.300695 44 H 9.583831 8.221421 10.304618 9.045063 10.061157 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382529 3.251913 0.000000 34 H 10.015011 2.606383 1.778881 0.000000 35 H 8.269198 3.059450 4.266254 4.749373 0.000000 36 H 9.998171 2.496840 4.716688 4.527049 1.776031 37 H 9.045729 2.473871 4.854806 4.877636 1.774132 38 H 8.740604 4.034336 2.600976 3.460924 3.492641 39 H 10.555155 4.319268 4.530195 4.581160 3.546195 40 H 13.957899 4.494146 6.149626 4.650795 6.438291 41 H 13.028254 5.806228 6.602099 6.116077 5.556468 42 H 11.840094 4.914943 3.580346 2.546723 6.846335 43 H 6.635012 5.143131 4.667266 5.397774 5.926841 44 H 11.044390 6.969116 4.766332 5.189954 7.122252 45 H 4.580837 6.844873 5.868360 7.052385 6.736027 46 H 4.596570 5.573805 4.582242 6.085316 3.783681 47 H 2.676179 8.956405 7.685832 9.113632 8.221434 48 H 2.676178 8.048921 6.775249 8.409760 6.060356 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171333 4.712105 2.412166 0.000000 40 H 4.931381 6.132864 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498570 4.300572 42 H 6.420193 7.187043 4.508452 5.357789 4.701606 43 H 6.815400 5.592361 6.667645 8.347290 9.354830 44 H 7.266327 8.338925 3.662988 4.661171 7.154571 45 H 8.031553 6.781749 7.433713 9.307579 11.178296 46 H 5.501323 4.870267 4.465189 6.052519 9.516660 47 H 9.757891 8.562223 8.810804 10.753841 13.285728 48 H 7.826700 7.162543 6.520129 8.117402 11.943643 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485522 7.610413 0.000000 44 H 5.807194 4.167815 9.291442 0.000000 45 H 11.654957 9.149116 2.249738 10.010293 0.000000 46 H 8.508095 8.074420 4.798807 7.531515 4.298448 47 H 13.207348 11.061509 4.700642 11.199089 2.451514 48 H 10.550362 10.211610 6.348172 9.065007 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741234 0.0623014 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3123420475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2406 712. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003180 -0.000002072 2 9 0.000000324 -0.000002316 -0.000000773 3 9 -0.000000186 0.000001410 -0.000000224 4 8 -0.000000228 0.000001531 0.000000620 5 7 -0.000000033 -0.000000866 0.000002910 6 7 0.000000079 -0.000000211 -0.000001396 7 7 -0.000000188 0.000000354 0.000003838 8 7 -0.000000107 -0.000001053 0.000005461 9 7 -0.000000269 0.000002423 -0.000000028 10 6 -0.000000068 0.000000055 0.000000067 11 6 0.000000108 -0.000000357 -0.000001720 12 6 0.000000099 -0.000001395 0.000001350 13 6 -0.000000028 0.000000413 0.000000083 14 6 -0.000000024 0.000001142 -0.000002839 15 6 0.000000149 -0.000001087 -0.000001660 16 6 0.000000176 -0.000000764 -0.000000468 17 6 -0.000000230 0.000001983 0.000000371 18 6 0.000000327 -0.000001251 -0.000001451 19 6 0.000000045 -0.000000495 -0.000000506 20 6 -0.000000263 0.000002365 0.000000245 21 6 0.000000065 -0.000002013 0.000003835 22 6 0.000000354 -0.000002748 -0.000001910 23 6 -0.000000134 0.000001084 -0.000000088 24 6 0.000000067 -0.000000438 -0.000001164 25 6 -0.000000136 0.000000133 0.000004948 26 6 0.000000102 -0.000001371 -0.000001290 27 6 -0.000000118 0.000001201 -0.000000666 28 6 0.000000141 -0.000000592 -0.000000973 29 6 -0.000000248 0.000001958 -0.000000524 30 6 -0.000000129 0.000001041 -0.000000546 31 6 -0.000000155 0.000001862 -0.000000310 32 1 0.000000228 -0.000001355 -0.000002137 33 1 0.000000121 -0.000001501 0.000001435 34 1 0.000000282 -0.000002508 0.000000897 35 1 -0.000000166 0.000002056 -0.000002439 36 1 -0.000000082 0.000001571 -0.000002911 37 1 0.000000079 0.000000713 -0.000004101 38 1 -0.000000227 0.000001524 0.000001781 39 1 -0.000000403 0.000002942 0.000000635 40 1 0.000000210 -0.000001457 -0.000000823 41 1 -0.000000447 0.000003572 0.000000537 42 1 0.000000256 -0.000003029 0.000003404 43 1 0.000000518 -0.000003805 -0.000002004 44 1 -0.000000389 0.000001227 0.000006072 45 1 0.000000385 -0.000002614 -0.000001611 46 1 -0.000000210 0.000001911 -0.000000657 47 1 0.000000206 -0.000001318 -0.000001085 48 1 -0.000000382 0.000003253 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000035 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= 4.96D-11 DEPred=-9.20D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.72069584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25683 0.74317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 -0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94529 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -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 0.000348 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.279117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714674 2.562759 2 9 0 -3.569175 -1.142503 1.732029 3 9 0 -7.010381 -1.112132 -1.438030 4 8 0 -0.873534 0.290050 -1.258583 5 7 0 -2.130547 2.040723 0.730538 6 7 0 1.550232 -1.017784 0.229945 7 7 0 -1.823193 2.743059 -0.382407 8 7 0 -3.484568 3.761611 0.750820 9 7 0 8.660744 0.930144 -1.670604 10 6 0 -1.561269 -0.209899 -0.138844 11 6 0 -0.886743 -1.562351 0.256229 12 6 0 -1.438024 0.801600 1.025497 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805339 -2.513845 -0.940633 15 6 0 0.478388 -1.383433 0.866274 16 6 0 -3.968977 -0.907367 0.461948 17 6 0 -3.519362 -0.242660 -1.770085 18 6 0 2.652130 -0.968648 1.055302 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851018 -0.456758 -2.113537 21 6 0 -3.121964 2.659739 1.390046 22 6 0 2.404190 -1.316179 2.361076 23 6 0 -5.722443 -0.899765 -1.130606 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665486 3.762672 -0.326762 26 6 0 5.113889 -0.523105 1.273422 27 6 0 4.033614 -0.211609 -0.863684 28 6 0 6.325802 -0.139713 0.723530 29 6 0 5.240582 0.173414 -1.425467 30 6 0 6.396673 0.211808 -0.633146 31 6 0 7.644507 0.607707 -1.204985 32 1 0 -1.527094 -2.012023 1.021022 33 1 0 -0.380014 1.026583 1.182301 34 1 0 -1.859188 0.401379 1.947533 35 1 0 -0.152175 -2.100709 -1.710638 36 1 0 -1.796862 -2.678091 -1.370167 37 1 0 -0.403990 -3.479859 -0.623404 38 1 0 -1.072143 1.245326 -1.315335 39 1 0 -2.815608 0.095411 -2.522218 40 1 0 -5.989095 -1.482396 0.935030 41 1 0 -5.210904 -0.286375 -3.121924 42 1 0 -3.535370 2.283118 2.315318 43 1 0 3.087303 -1.361169 3.197149 44 1 0 -2.679770 4.528948 -1.089809 45 1 0 5.081128 -0.792740 2.323740 46 1 0 3.135056 -0.242848 -1.469289 47 1 0 7.219535 -0.111105 1.337581 48 1 0 5.294153 0.445187 -2.474375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076031 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.336679 8.722107 3.130621 4.811777 7 N 5.930793 4.755721 6.548570 2.772506 1.351440 8 N 7.156597 5.002026 6.401234 4.786120 2.189804 9 N 9.352698 12.862531 15.805352 9.564619 11.110843 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969938 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980050 4.400987 5.660016 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959386 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140562 5.872928 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641460 11.141176 5.200953 6.618795 25 C 7.072926 5.395926 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437719 6.551451 7.703882 27 C 4.977163 8.087440 11.095524 4.948506 6.753623 28 C 6.077531 9.996661 13.545174 7.479567 8.732938 29 C 6.294672 9.450568 12.318233 6.117505 7.903717 30 C 6.767082 10.331812 13.496287 7.297479 8.827120 31 C 8.191656 11.723308 14.757300 8.524131 10.067347 32 H 2.767173 2.330599 6.076445 3.305038 4.107711 33 H 3.271150 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944290 6.934449 2.537802 5.198534 36 H 4.784361 3.888797 5.444044 3.110441 5.176052 37 H 3.821337 4.585814 7.064994 3.851770 5.940621 38 H 5.208340 4.606878 6.390254 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866909 3.475090 6.139303 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186138 6.699477 44 H 8.006092 6.396809 7.120199 4.610773 3.131544 45 H 4.433169 8.677569 12.667183 7.033028 7.910441 46 H 4.909699 7.483618 10.182659 4.049342 6.146586 47 H 6.775566 10.845075 14.532605 8.508747 9.613683 48 H 7.118542 9.938470 12.445916 6.288289 8.242777 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717231 12.703902 0.000000 10 C 3.235758 2.974540 4.501496 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587860 2.428952 3.609079 10.453258 1.547258 13 C 4.676122 3.424843 4.416671 11.841360 1.535096 14 C 3.026082 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702920 12.939632 2.577687 17 C 5.504701 3.703669 4.731846 12.236844 2.548755 18 C 1.377609 5.989348 7.754168 6.865815 4.444594 19 C 6.855667 5.240293 5.255605 14.236365 3.867901 20 C 6.839785 4.733219 5.278860 13.589974 3.844841 21 C 6.058006 2.198941 1.324467 12.295987 3.606674 22 C 2.315168 6.471080 7.940677 7.774630 4.816464 23 C 7.399786 5.388332 5.502388 14.509178 4.332998 24 C 2.454814 6.710194 8.605043 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752133 4.127460 26 C 3.746092 7.844278 9.621090 4.833156 6.830105 27 C 2.830747 6.577528 8.655413 4.833741 5.641641 28 C 4.880646 8.714333 10.557673 3.511186 7.934388 29 C 4.216399 7.588673 9.681923 3.511445 6.933073 30 C 5.073934 8.604434 10.590344 2.591977 7.984423 31 C 6.468495 9.740314 11.731522 1.163402 9.303304 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968547 2.734477 4.159905 9.480700 2.160943 34 H 4.072871 3.303541 3.919839 11.137301 2.194398 35 H 2.799425 5.293258 7.178469 9.319615 2.833946 36 H 4.064483 5.510465 6.986895 11.066669 2.768327 37 H 3.257146 6.387247 7.988575 10.134800 3.502390 38 H 3.792942 1.917716 4.052219 9.744467 1.934181 39 H 5.279600 3.545944 4.959971 11.538141 2.710545 40 H 7.586466 6.078228 5.814310 15.074066 4.730549 41 H 7.581751 5.306506 5.862130 14.000317 4.714281 42 H 6.411559 3.228129 2.153178 12.902067 4.016854 43 H 3.359285 7.332863 8.684290 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912010 4.961052 45 H 4.111186 8.215519 9.827886 5.633539 7.108127 46 H 2.449406 5.889073 8.048851 5.652403 4.881254 47 H 5.847215 9.637196 11.398248 3.494347 8.904612 48 H 4.844644 7.766154 9.923029 3.495020 7.271909 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583214 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689087 8.337989 6.625885 4.732209 27 C 5.223852 5.876599 7.086692 5.359261 4.123780 28 C 7.366348 7.826510 9.445898 7.697995 5.979922 29 C 6.586736 7.141822 8.356885 6.633972 5.509477 30 C 7.548959 8.030033 9.459894 7.706667 6.310242 31 C 8.923370 9.354412 10.760404 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943553 6.408209 5.626152 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835694 8.595086 6.947578 4.863984 46 H 4.570927 5.312993 6.256310 4.578605 3.716676 47 H 8.305853 8.711129 10.422622 8.681131 6.876337 48 H 7.049105 7.595942 8.616023 6.950687 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309092 6.827694 4.543820 4.997727 22 C 6.662662 7.301192 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276027 9.177969 25 C 4.912272 4.342231 7.250692 5.585240 5.076682 26 C 9.127135 9.158309 2.511244 10.494085 10.524983 27 C 8.141427 7.607232 2.482764 9.440180 8.975462 28 C 10.326674 10.156573 3.780619 11.685546 11.535631 29 C 9.462895 8.776588 3.762792 10.744847 10.134640 30 C 10.483247 9.991342 4.273867 11.805495 11.364378 31 C 11.829925 11.210462 5.702423 13.137647 12.573651 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893265 4.122093 4.798441 4.169408 5.116613 35 H 4.551063 3.846275 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296988 5.490218 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803158 7.102590 4.405541 5.371462 43 H 7.581447 8.341013 2.220576 8.923362 9.593658 44 H 5.798579 4.892436 7.953252 6.368215 5.533497 45 H 9.240336 9.540987 2.745890 10.611611 10.883467 46 H 7.391789 6.661213 2.670874 8.643292 8.014873 47 H 11.250936 11.180287 4.655777 12.619526 12.558979 48 H 9.811064 8.868326 4.630101 11.037139 10.191575 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823413 2.538618 9.812040 0.000000 25 C 2.090996 7.662951 5.632891 7.946828 0.000000 26 C 8.830254 3.025628 11.106184 1.403779 9.024808 27 C 8.032823 3.778118 9.783938 1.403216 7.807762 28 C 9.876309 4.409611 12.213751 2.425955 9.857738 29 C 9.167394 4.960032 11.019372 2.426836 8.751905 30 C 10.034447 5.219198 12.180149 2.803776 9.737825 31 C 11.263300 6.624126 13.451891 4.232350 10.817627 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824897 6.132039 4.663780 3.871284 34 H 2.646807 4.614913 5.108097 6.065299 4.137732 35 H 6.410597 4.871278 5.727703 4.901453 6.527716 36 H 6.153625 5.781507 4.316250 6.398548 6.582296 37 H 7.009709 4.634059 5.932965 5.355659 7.593195 38 H 3.677148 5.671173 5.124532 5.635066 3.138957 39 H 4.687797 7.285976 3.372928 7.434838 4.276840 40 H 5.058138 8.515190 2.162733 9.989961 6.336342 41 H 5.779371 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945172 5.175753 8.213052 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471498 44 H 3.136743 8.480611 6.223378 8.508387 1.081491 45 H 8.948862 2.727889 11.342888 2.165832 9.369471 46 H 7.466667 4.044491 8.888281 2.147339 7.141138 47 H 10.706398 5.068264 13.198816 3.408811 10.746620 48 H 9.522028 5.902193 11.179445 3.409985 8.886721 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709011 5.019889 6.821927 6.254554 7.062803 34 H 7.066322 6.557729 8.293674 7.863576 8.651883 35 H 6.254989 4.669782 7.192696 5.859589 7.028238 36 H 7.706557 6.350946 8.763824 7.593402 8.719446 37 H 6.541203 5.516477 7.632884 6.771329 7.738057 38 H 6.935128 5.328734 7.797750 6.404031 7.570782 39 H 8.812853 7.053853 9.703379 8.130876 9.404694 40 H 11.149484 10.261821 12.389682 11.593933 12.599077 41 H 11.223924 9.516635 12.161604 10.598251 11.881836 42 H 9.152602 8.580166 10.278455 9.770448 10.565474 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583800 8.221529 10.304607 9.045182 10.061215 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382573 3.251912 0.000000 34 H 10.015047 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527047 1.776031 37 H 9.045703 2.473871 4.854808 4.877635 1.774132 38 H 8.740637 4.034336 2.600976 3.460924 3.492643 39 H 10.555168 4.319271 4.530194 4.581160 3.546193 40 H 13.957912 4.494147 6.149626 4.650796 6.438284 41 H 13.028263 5.806231 6.602098 6.116077 5.556462 42 H 11.840152 4.914938 3.580347 2.546722 6.846333 43 H 6.635011 5.143131 4.667254 5.397767 5.926847 44 H 11.044460 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844876 5.868296 7.052336 6.736057 46 H 4.596569 5.573802 4.582369 6.085407 3.783621 47 H 2.676179 8.956407 7.685805 9.113611 8.221453 48 H 2.676178 8.048918 6.775357 8.409844 6.060311 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187039 4.508452 5.357786 4.701601 43 H 6.815404 5.592370 6.667632 8.347284 9.354831 44 H 7.266329 8.338926 3.662990 4.661169 7.154569 45 H 8.031579 6.781799 7.433662 9.307555 11.178282 46 H 5.501278 4.870176 4.465298 6.052560 9.516689 47 H 9.757907 8.562249 8.810777 10.753828 13.285722 48 H 7.826662 7.162466 6.520224 8.117442 11.943672 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807190 4.167815 9.291427 0.000000 45 H 11.654939 9.149045 2.249732 10.010206 0.000000 46 H 8.508122 8.074549 4.798809 7.531683 4.298448 47 H 13.207336 11.061477 4.700638 11.199043 2.451514 48 H 10.550390 10.211740 6.348172 9.065185 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117050590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 768. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003135 -0.000002127 2 9 0.000000297 -0.000002314 -0.000000792 3 9 -0.000000186 0.000001408 -0.000000218 4 8 -0.000000203 0.000001481 0.000000590 5 7 0.000000071 -0.000001073 0.000002943 6 7 0.000000104 -0.000000232 -0.000001342 7 7 -0.000000211 0.000000338 0.000003771 8 7 -0.000000012 -0.000001090 0.000005150 9 7 -0.000000296 0.000002448 -0.000000025 10 6 -0.000000015 0.000000037 0.000000101 11 6 0.000000103 -0.000000360 -0.000001658 12 6 0.000000102 -0.000001345 0.000001312 13 6 -0.000000062 0.000000426 -0.000000020 14 6 -0.000000028 0.000001084 -0.000002851 15 6 0.000000190 -0.000001089 -0.000001635 16 6 0.000000120 -0.000000791 -0.000000362 17 6 -0.000000235 0.000001984 0.000000356 18 6 0.000000201 -0.000001191 -0.000001482 19 6 0.000000094 -0.000000481 -0.000000480 20 6 -0.000000309 0.000002344 0.000000268 21 6 0.000000080 -0.000001869 0.000003843 22 6 0.000000431 -0.000002816 -0.000001882 23 6 -0.000000101 0.000001110 -0.000000155 24 6 0.000000095 -0.000000447 -0.000001157 25 6 -0.000000312 0.000000313 0.000005215 26 6 0.000000204 -0.000001363 -0.000001301 27 6 -0.000000123 0.000001238 -0.000000735 28 6 0.000000104 -0.000000639 -0.000000972 29 6 -0.000000253 0.000001984 -0.000000456 30 6 -0.000000104 0.000001055 -0.000000563 31 6 -0.000000187 0.000001816 -0.000000282 32 1 0.000000253 -0.000001350 -0.000002143 33 1 0.000000124 -0.000001490 0.000001437 34 1 0.000000264 -0.000002509 0.000000895 35 1 -0.000000150 0.000002075 -0.000002454 36 1 -0.000000082 0.000001574 -0.000002913 37 1 0.000000070 0.000000723 -0.000004106 38 1 -0.000000256 0.000001550 0.000001796 39 1 -0.000000378 0.000002941 0.000000646 40 1 0.000000204 -0.000001457 -0.000000815 41 1 -0.000000449 0.000003569 0.000000534 42 1 0.000000234 -0.000003044 0.000003464 43 1 0.000000539 -0.000003811 -0.000002010 44 1 -0.000000371 0.000001167 0.000006095 45 1 0.000000386 -0.000002652 -0.000001614 46 1 -0.000000201 0.000001941 -0.000000645 47 1 0.000000207 -0.000001339 -0.000001089 48 1 -0.000000392 0.000003281 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 Search for a local minimum. Step number 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= -7.37D-11 DEPred=-3.28D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-9.37058903D-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: 0.60321 0.39679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.032648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714684 2.562761 2 9 0 -3.569174 -1.142492 1.732035 3 9 0 -7.010384 -1.112129 -1.438019 4 8 0 -0.873534 0.290038 -1.258589 5 7 0 -2.130538 2.040724 0.730526 6 7 0 1.550230 -1.017787 0.229948 7 7 0 -1.823185 2.743053 -0.382424 8 7 0 -3.484554 3.761617 0.750803 9 7 0 8.660734 0.930171 -1.670597 10 6 0 -1.561268 -0.209903 -0.138846 11 6 0 -0.886745 -1.562356 0.256232 12 6 0 -1.438018 0.801601 1.025489 13 6 0 -3.038199 -0.457648 -0.476212 14 6 0 -0.805343 -2.513854 -0.940626 15 6 0 0.478387 -1.383438 0.866277 16 6 0 -3.968977 -0.907362 0.461953 17 6 0 -3.519364 -0.242668 -1.770084 18 6 0 2.652128 -0.968653 1.055305 19 6 0 -5.304184 -1.134717 0.170928 20 6 0 -4.851020 -0.456764 -2.113533 21 6 0 -3.121951 2.659747 1.390034 22 6 0 2.404190 -1.316189 2.361078 23 6 0 -5.722445 -0.899764 -1.130598 24 6 0 3.948810 -0.565557 0.491511 25 6 0 -2.665475 3.762669 -0.326782 26 6 0 5.113893 -0.523137 1.273417 27 6 0 4.033603 -0.211573 -0.863672 28 6 0 6.325805 -0.139739 0.723526 29 6 0 5.240568 0.173458 -1.425454 30 6 0 6.396666 0.211822 -0.633141 31 6 0 7.644499 0.607728 -1.204978 32 1 0 -1.527097 -2.012023 1.021026 33 1 0 -0.380007 1.026581 1.182290 34 1 0 -1.859182 0.401385 1.947528 35 1 0 -0.152178 -2.100723 -1.710633 36 1 0 -1.796866 -2.678099 -1.370160 37 1 0 -0.403996 -3.479868 -0.623393 38 1 0 -1.072141 1.245315 -1.315346 39 1 0 -2.815610 0.095397 -2.522220 40 1 0 -5.989095 -1.482383 0.935041 41 1 0 -5.210907 -0.286386 -3.121921 42 1 0 -3.535356 2.283133 2.315309 43 1 0 3.087302 -1.361178 3.197151 44 1 0 -2.679759 4.528941 -1.089832 45 1 0 5.081140 -0.792805 2.323727 46 1 0 3.135040 -0.242788 -1.469271 47 1 0 7.219543 -0.111155 1.337570 48 1 0 5.294133 0.445261 -2.474354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611104 4.273459 6.297555 0.000000 5 N 5.076040 3.633945 6.201288 2.932839 0.000000 6 N 2.562360 5.336676 8.722106 3.130620 4.811770 7 N 5.930802 4.755720 6.548569 2.772506 1.351440 8 N 7.156606 5.002026 6.401237 4.786120 2.189804 9 N 9.352698 12.862522 15.805349 9.564611 11.110818 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660012 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959394 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140566 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641455 11.141175 5.200951 6.618784 25 C 7.072935 5.395925 6.623953 4.017274 2.090252 26 C 4.702434 8.717200 12.437721 6.551457 7.703889 27 C 4.977162 8.087429 11.095518 4.948491 6.753587 28 C 6.077531 9.996660 13.545175 7.479570 8.732938 29 C 6.294672 9.450556 12.318228 6.117490 7.903680 30 C 6.767082 10.331805 13.496284 7.297473 8.827100 31 C 8.191656 11.723300 14.757298 8.524124 10.067324 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271160 3.895880 7.443252 2.596913 2.072905 34 H 3.416400 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944293 6.934453 2.537801 5.198533 36 H 4.784358 3.888802 5.444046 3.110439 5.176052 37 H 3.821330 4.585817 7.064996 3.851769 5.940621 38 H 5.208347 4.606878 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866915 3.475091 6.139308 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186142 6.699480 44 H 8.006101 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677575 12.667188 7.033041 7.910466 46 H 4.909698 7.483602 10.182650 4.049315 6.146531 47 H 6.775566 10.845076 14.532608 8.508754 9.613694 48 H 7.118541 9.938454 12.445907 6.288267 8.242725 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961540 2.254290 0.000000 9 N 7.613532 10.717205 12.703869 0.000000 10 C 3.235755 2.974539 4.501497 10.398815 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587853 2.428952 3.609079 10.453239 1.547258 13 C 4.676121 3.424842 4.416673 11.841353 1.535096 14 C 3.026085 5.383555 7.029982 10.099544 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702920 12.939625 2.577687 17 C 5.504700 3.703668 4.731848 12.236839 2.548755 18 C 1.377609 5.989345 7.754163 6.865815 4.444593 19 C 6.855666 5.240292 5.255606 14.236359 3.867901 20 C 6.839785 4.733219 5.278863 13.589970 3.844841 21 C 6.057998 2.198941 1.324467 12.295958 3.606674 22 C 2.315168 6.471085 7.940679 7.774631 4.816466 23 C 7.399785 5.388331 5.502390 14.509173 4.332998 24 C 2.454814 6.710185 8.605031 5.395752 5.557410 25 C 6.398037 1.323694 1.353544 11.752102 4.127460 26 C 3.746091 7.844289 9.621098 4.833157 6.830108 27 C 2.830746 6.577490 8.655371 4.833741 5.641627 28 C 4.880645 8.714336 10.557672 3.511186 7.934389 29 C 4.216398 7.588633 9.681877 3.511445 6.933059 30 C 5.073934 8.604414 10.590319 2.591977 7.984416 31 C 6.468495 9.740290 11.731492 1.163402 9.303296 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968537 2.734478 4.159905 9.480678 2.160942 34 H 4.072864 3.303541 3.919839 11.137283 2.194398 35 H 2.799428 5.293257 7.178470 9.319621 2.833946 36 H 4.064485 5.510464 6.986896 11.066675 2.768327 37 H 3.257151 6.387246 7.988576 10.134812 3.502389 38 H 3.792940 1.917715 4.052220 9.744453 1.934181 39 H 5.279599 3.545944 4.959974 11.538136 2.710545 40 H 7.586464 6.078226 5.814310 15.074060 4.730549 41 H 7.581751 5.306506 5.862134 14.000314 4.714281 42 H 6.411551 3.228129 2.153178 12.902037 4.016855 43 H 3.359285 7.332868 8.684292 7.746508 5.836396 44 H 7.099353 2.103221 2.150446 11.911978 4.961052 45 H 4.111186 8.215549 9.827917 5.633539 7.108138 46 H 2.449406 5.889013 8.048789 5.652403 4.881231 47 H 5.847214 9.637210 11.398261 3.494347 8.904617 48 H 4.844643 7.766096 9.922964 3.495020 7.271889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583205 7.054533 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689091 8.337991 6.625881 4.732209 27 C 5.223851 5.876571 7.086682 5.359274 4.123779 28 C 7.366348 7.826509 9.445899 7.697993 5.979922 29 C 6.586736 7.141793 8.356874 6.633984 5.509477 30 C 7.548958 8.030017 9.459889 7.706672 6.310241 31 C 8.923370 9.354394 10.760398 9.011880 7.720622 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835713 8.595095 6.947567 4.863984 46 H 4.570927 5.312950 6.256293 4.578627 3.716675 47 H 8.305853 8.711136 10.422626 8.681126 6.876337 48 H 7.049105 7.595903 8.616007 6.950705 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827688 4.543822 4.997730 22 C 6.662662 7.301194 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809782 1.470284 9.276024 9.177968 25 C 4.912271 4.342232 7.250688 5.585239 5.076683 26 C 9.127137 9.158312 2.511244 10.494086 10.524986 27 C 8.141418 7.607224 2.482763 9.440172 8.975455 28 C 10.326674 10.156575 3.780619 11.685546 11.535633 29 C 9.462885 8.776579 3.762792 10.744839 10.134633 30 C 10.483242 9.991339 4.273867 11.805490 11.364375 31 C 11.829919 11.210457 5.702423 13.137642 12.573648 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116614 35 H 4.551066 3.846276 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130165 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803162 7.102583 4.405545 5.371466 43 H 7.581446 8.341015 2.220576 8.923360 9.593659 44 H 5.798578 4.892436 7.953249 6.368214 5.533498 45 H 9.240342 9.540996 2.745891 10.611616 10.883474 46 H 7.391775 6.661199 2.670873 8.643280 8.014862 47 H 11.250939 11.180292 4.655777 12.619528 12.558983 48 H 9.811050 8.868313 4.630101 11.037127 10.191564 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823401 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632892 7.946818 0.000000 26 C 8.830260 3.025629 11.106186 1.403779 9.024818 27 C 8.032784 3.778118 9.783932 1.403216 7.807720 28 C 9.876307 4.409612 12.213752 2.425954 9.857740 29 C 9.167352 4.960032 11.019365 2.426836 8.751859 30 C 10.034424 5.219198 12.180146 2.803776 9.737802 31 C 11.263274 6.624127 13.451887 4.232350 10.817599 32 H 4.950270 4.211287 4.844333 5.688427 6.038176 33 H 3.198225 3.824900 6.132039 4.663769 3.871284 34 H 2.646807 4.614913 5.108097 6.065289 4.137732 35 H 6.410598 4.871277 5.727707 4.901456 6.527716 36 H 6.153627 5.781506 4.316253 6.398551 6.582296 37 H 7.009710 4.634057 5.932966 5.355665 7.593195 38 H 3.677149 5.671178 5.124532 5.635063 3.138956 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058139 8.515189 2.162733 9.989958 6.336341 41 H 5.779375 9.439993 2.145523 9.850647 5.539574 42 H 1.081145 6.945172 5.175757 8.213039 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471503 44 H 3.136743 8.480616 6.223378 8.508377 1.081491 45 H 8.948888 2.727891 11.342894 2.165832 9.369503 46 H 7.466610 4.044490 8.888271 2.147339 7.141074 47 H 10.706407 5.068264 13.198819 3.408811 10.746635 48 H 9.521971 5.902193 11.179435 3.409985 8.886655 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709017 5.019854 6.821926 6.254520 7.062785 34 H 7.066325 6.557703 8.293672 7.863550 8.651868 35 H 6.254985 4.669795 7.192694 5.859602 7.028243 36 H 7.706553 6.350957 8.763822 7.593413 8.719451 37 H 6.541196 5.516500 7.632881 6.771352 7.738067 38 H 6.935137 5.328710 7.797754 6.404006 7.570772 39 H 8.812858 7.053845 9.703382 8.130867 9.404691 40 H 11.149485 10.261813 12.389681 11.593925 12.599072 41 H 11.223928 9.516630 12.161607 10.598245 11.881835 42 H 9.152606 8.580129 10.278451 9.770408 10.565451 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583812 8.221487 10.304611 9.045135 10.061192 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382553 3.251913 0.000000 34 H 10.015030 2.606382 1.778881 0.000000 35 H 8.269193 3.059450 4.266256 4.749374 0.000000 36 H 9.998166 2.496839 4.716689 4.527048 1.776031 37 H 9.045715 2.473871 4.854807 4.877635 1.774132 38 H 8.740624 4.034336 2.600976 3.460924 3.492642 39 H 10.555164 4.319269 4.530194 4.581161 3.546193 40 H 13.957906 4.494146 6.149626 4.650795 6.438288 41 H 13.028261 5.806229 6.602099 6.116077 5.556464 42 H 11.840125 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667258 5.397767 5.926846 44 H 11.044432 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868319 7.052353 6.736046 46 H 4.596570 5.573804 4.582317 6.085369 3.783646 47 H 2.676179 8.956406 7.685813 9.113616 8.221447 48 H 2.676178 8.048920 6.775312 8.409809 6.060330 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931377 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420191 7.187041 4.508453 5.357790 4.701604 43 H 6.815403 5.592367 6.667638 8.347286 9.354829 44 H 7.266327 8.338925 3.662990 4.661170 7.154567 45 H 8.031569 6.781780 7.433683 9.307565 11.178286 46 H 5.501296 4.870213 4.465256 6.052545 9.516678 47 H 9.757902 8.562240 8.810788 10.753834 13.285723 48 H 7.826679 7.162498 6.520187 8.117428 11.943661 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610404 0.000000 44 H 5.807191 4.167815 9.291432 0.000000 45 H 11.654946 9.149068 2.249734 10.010240 0.000000 46 H 8.508113 8.074496 4.798809 7.531617 4.298448 47 H 13.207341 11.061484 4.700640 11.199060 2.451514 48 H 10.550381 10.211686 6.348172 9.065115 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120221393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2256 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1627 719. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000468 -0.000003133 -0.000002108 2 9 0.000000311 -0.000002327 -0.000000758 3 9 -0.000000163 0.000001414 -0.000000213 4 8 -0.000000195 0.000001481 0.000000614 5 7 -0.000000042 -0.000000995 0.000002972 6 7 0.000000054 -0.000000255 -0.000001391 7 7 -0.000000156 0.000000358 0.000003741 8 7 -0.000000073 -0.000001163 0.000005297 9 7 -0.000000240 0.000002451 -0.000000049 10 6 -0.000000018 0.000000078 0.000000071 11 6 0.000000117 -0.000000395 -0.000001673 12 6 0.000000124 -0.000001361 0.000001308 13 6 -0.000000060 0.000000413 0.000000013 14 6 -0.000000026 0.000001094 -0.000002854 15 6 0.000000181 -0.000001052 -0.000001652 16 6 0.000000113 -0.000000772 -0.000000435 17 6 -0.000000245 0.000001989 0.000000350 18 6 0.000000196 -0.000001182 -0.000001449 19 6 0.000000082 -0.000000487 -0.000000491 20 6 -0.000000291 0.000002348 0.000000270 21 6 0.000000077 -0.000001884 0.000003856 22 6 0.000000394 -0.000002830 -0.000001833 23 6 -0.000000133 0.000001087 -0.000000134 24 6 0.000000095 -0.000000441 -0.000001186 25 6 -0.000000218 0.000000275 0.000005113 26 6 0.000000268 -0.000001332 -0.000001267 27 6 -0.000000082 0.000001239 -0.000000794 28 6 0.000000138 -0.000000561 -0.000001152 29 6 -0.000000078 0.000001971 -0.000000362 30 6 -0.000000015 0.000001081 -0.000000628 31 6 -0.000000501 0.000001727 -0.000000136 32 1 0.000000247 -0.000001353 -0.000002134 33 1 0.000000129 -0.000001496 0.000001435 34 1 0.000000270 -0.000002505 0.000000881 35 1 -0.000000156 0.000002072 -0.000002446 36 1 -0.000000075 0.000001576 -0.000002911 37 1 0.000000069 0.000000726 -0.000004106 38 1 -0.000000257 0.000001539 0.000001815 39 1 -0.000000384 0.000002949 0.000000654 40 1 0.000000208 -0.000001459 -0.000000822 41 1 -0.000000454 0.000003572 0.000000536 42 1 0.000000242 -0.000003032 0.000003423 43 1 0.000000541 -0.000003815 -0.000002014 44 1 -0.000000374 0.000001195 0.000006080 45 1 0.000000370 -0.000002627 -0.000001595 46 1 -0.000000222 0.000001907 -0.000000651 47 1 0.000000168 -0.000001318 -0.000001086 48 1 -0.000000405 0.000003234 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 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 0.000000033 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= 2.77D-11 DEPred=-9.03D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.20569758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39753 0.60247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 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1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 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2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D5 -2.80453 0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 -0.00000 0.00000 1.39720 D8 3.11389 0.00000 -0.00000 0.00000 -0.00000 3.11389 D9 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 0.00000 -0.00000 -0.98138 D11 1.10575 -0.00000 -0.00000 0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 D14 -2.06857 0.00000 -0.00000 0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 -0.00000 0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D18 -3.11535 -0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 -0.00000 -0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 -0.00000 -0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D23 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 0.00000 -0.00000 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0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 0.00000 -0.97642 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09924 -0.00000 -0.00000 0.00000 -0.00000 -3.09925 D49 0.04735 -0.00000 -0.00000 0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 -0.00000 0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 -0.00000 0.00000 -0.00000 -2.01286 D52 -0.98911 0.00000 -0.00000 0.00000 -0.00000 -0.98911 D53 2.15749 0.00000 -0.00000 -0.00000 -0.00000 2.15749 D54 1.12784 -0.00000 -0.00000 0.00000 -0.00000 1.12784 D55 -0.97540 -0.00000 -0.00000 0.00000 -0.00000 -0.97540 D56 -3.06328 -0.00000 -0.00000 0.00000 -0.00000 -3.06328 D57 -1.07245 0.00000 -0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 0.00000 -0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 0.00000 -0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.634637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562760 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010383 -1.112131 -1.438024 4 8 0 -0.873534 0.290044 -1.258586 5 7 0 -2.130543 2.040723 0.730533 6 7 0 1.550232 -1.017786 0.229946 7 7 0 -1.823189 2.743056 -0.382414 8 7 0 -3.484561 3.761614 0.750813 9 7 0 8.660740 0.930157 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562354 0.256230 12 6 0 -1.438021 0.801601 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513849 -0.940631 15 6 0 0.478387 -1.383436 0.866275 16 6 0 -3.968977 -0.907364 0.461951 17 6 0 -3.519363 -0.242664 -1.770085 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851019 -0.456760 -2.113535 21 6 0 -3.121958 2.659743 1.390041 22 6 0 2.404190 -1.316184 2.361077 23 6 0 -5.722444 -0.899764 -1.130602 24 6 0 3.948812 -0.565557 0.491509 25 6 0 -2.665481 3.762671 -0.326771 26 6 0 5.113891 -0.523118 1.273420 27 6 0 4.033609 -0.211595 -0.863679 28 6 0 6.325803 -0.139723 0.723529 29 6 0 5.240576 0.173432 -1.425462 30 6 0 6.396670 0.211814 -0.633144 31 6 0 7.644504 0.607716 -1.204981 32 1 0 -1.527095 -2.012024 1.021023 33 1 0 -0.380011 1.026582 1.182296 34 1 0 -1.859185 0.401382 1.947531 35 1 0 -0.152176 -2.100715 -1.710637 36 1 0 -1.796864 -2.678095 -1.370164 37 1 0 -0.403993 -3.479863 -0.623400 38 1 0 -1.072142 1.245321 -1.315340 39 1 0 -2.815609 0.095405 -2.522219 40 1 0 -5.989095 -1.482390 0.935035 41 1 0 -5.210906 -0.286379 -3.121922 42 1 0 -3.535363 2.283125 2.315314 43 1 0 3.087302 -1.361174 3.197150 44 1 0 -2.679765 4.528945 -1.089819 45 1 0 5.081133 -0.792766 2.323735 46 1 0 3.135050 -0.242824 -1.469282 47 1 0 7.219538 -0.111124 1.337577 48 1 0 5.294145 0.445217 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156601 5.002026 6.401235 4.786120 2.189804 9 N 9.352697 12.862527 15.805351 9.564616 11.110832 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980050 4.400988 5.660014 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843696 6.111042 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140564 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618790 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437720 6.551453 7.703884 27 C 4.977163 8.087436 11.095522 4.948500 6.753608 28 C 6.077531 9.996660 13.545174 7.479568 8.732937 29 C 6.294672 9.450563 12.318232 6.117499 7.903701 30 C 6.767082 10.331809 13.496286 7.297477 8.827111 31 C 8.191656 11.723305 14.757299 8.524128 10.067337 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944291 6.934451 2.537801 5.198534 36 H 4.784360 3.888799 5.444045 3.110440 5.176052 37 H 3.821334 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866911 3.475091 6.139306 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699479 44 H 8.006096 6.396808 7.120198 4.610773 3.131544 45 H 4.433169 8.677571 12.667185 7.033033 7.910450 46 H 4.909699 7.483611 10.182656 4.049331 6.146563 47 H 6.775566 10.845074 14.532606 8.508749 9.613687 48 H 7.118541 9.938463 12.445913 6.288280 8.242755 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717220 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424843 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317746 4.702920 12.939629 2.577687 17 C 5.504701 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989347 7.754165 6.865815 4.444593 19 C 6.855667 5.240292 5.255606 14.236362 3.867901 20 C 6.839785 4.733219 5.278861 13.589973 3.844841 21 C 6.058002 2.198941 1.324467 12.295973 3.606674 22 C 2.315168 6.471082 7.940678 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509176 4.332998 24 C 2.454814 6.710191 8.605038 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752119 4.127460 26 C 3.746091 7.844282 9.621092 4.833156 6.830106 27 C 2.830747 6.577513 8.655395 4.833741 5.641635 28 C 4.880646 8.714333 10.557671 3.511186 7.934388 29 C 4.216399 7.588656 9.681903 3.511445 6.933067 30 C 5.073934 8.604426 10.590333 2.591977 7.984420 31 C 6.468495 9.740303 11.731508 1.163402 9.303300 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968543 2.734477 4.159905 9.480690 2.160943 34 H 4.072868 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178469 9.319618 2.833946 36 H 4.064484 5.510465 6.986896 11.066671 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792942 1.917715 4.052220 9.744461 1.934181 39 H 5.279600 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078227 5.814310 15.074063 4.730549 41 H 7.581751 5.306506 5.862132 14.000316 4.714281 42 H 6.411556 3.228129 2.153178 12.902052 4.016855 43 H 3.359285 7.332865 8.684291 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111186 8.215531 9.827898 5.633539 7.108131 46 H 2.449406 5.889049 8.048826 5.652403 4.881245 47 H 5.847215 9.637201 11.398251 3.494347 8.904614 48 H 4.844643 7.766130 9.923001 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689088 8.337990 6.625884 4.732209 27 C 5.223852 5.876587 7.086688 5.359267 4.123779 28 C 7.366348 7.826509 9.445898 7.697994 5.979922 29 C 6.586736 7.141809 8.356881 6.633977 5.509477 30 C 7.548959 8.030026 9.459892 7.706669 6.310241 31 C 8.923370 9.354404 10.760402 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465550 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982583 45 H 6.362578 6.835701 8.595090 6.947574 4.863984 46 H 4.570927 5.312975 6.256304 4.578614 3.716675 47 H 8.305853 8.711131 10.422624 8.681129 6.876337 48 H 7.049105 7.595926 8.616017 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827691 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585239 5.076682 26 C 9.127136 9.158310 2.511244 10.494085 10.524984 27 C 8.141423 7.607229 2.482763 9.440177 8.975459 28 C 10.326673 10.156574 3.780619 11.685546 11.535632 29 C 9.462891 8.776585 3.762792 10.744844 10.134638 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846276 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803160 7.102586 4.405543 5.371464 43 H 7.581446 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953251 6.368214 5.533497 45 H 9.240338 9.540991 2.745891 10.611613 10.883469 46 H 7.391783 6.661208 2.670874 8.643287 8.014869 47 H 11.250937 11.180289 4.655777 12.619526 12.558981 48 H 9.811058 8.868321 4.630101 11.037134 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823407 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946824 0.000000 26 C 8.830255 3.025629 11.106185 1.403779 9.024812 27 C 8.032807 3.778118 9.783936 1.403216 7.807744 28 C 9.876307 4.409611 12.213751 2.425955 9.857738 29 C 9.167376 4.960032 11.019370 2.426836 8.751886 30 C 10.034436 5.219198 12.180148 2.803776 9.737815 31 C 11.263288 6.624126 13.451889 4.232350 10.817614 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663775 3.871284 34 H 2.646807 4.614912 5.108097 6.065294 4.137732 35 H 6.410598 4.871278 5.727705 4.901455 6.527716 36 H 6.153626 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355662 7.593195 38 H 3.677149 5.671175 5.124532 5.635065 3.138957 39 H 4.687799 7.285977 3.372928 7.434838 4.276841 40 H 5.058139 8.515189 2.162733 9.989959 6.336341 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945171 5.175755 8.213046 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471500 44 H 3.136743 8.480613 6.223378 8.508383 1.081491 45 H 8.948871 2.727890 11.342890 2.165832 9.369483 46 H 7.466644 4.044490 8.888277 2.147339 7.141112 47 H 10.706400 5.068264 13.198817 3.408811 10.746625 48 H 9.522004 5.902193 11.179442 3.409985 8.886693 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709013 5.019874 6.821926 6.254539 7.062795 34 H 7.066322 6.557718 8.293673 7.863565 8.651876 35 H 6.254988 4.669787 7.192695 5.859595 7.028241 36 H 7.706555 6.350951 8.763824 7.593407 8.719448 37 H 6.541201 5.516487 7.632883 6.771339 7.738061 38 H 6.935132 5.328724 7.797751 6.404021 7.570778 39 H 8.812855 7.053850 9.703380 8.130873 9.404693 40 H 11.149484 10.261818 12.389681 11.593930 12.599075 41 H 11.223925 9.516634 12.161606 10.598249 11.881836 42 H 9.152602 8.580150 10.278452 9.770431 10.565463 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583804 8.221512 10.304608 9.045162 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251912 0.000000 34 H 10.015039 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555167 4.319270 4.530194 4.581160 3.546193 40 H 13.957909 4.494146 6.149626 4.650795 6.438286 41 H 13.028263 5.806230 6.602099 6.116077 5.556463 42 H 11.840139 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397767 5.926847 44 H 11.044448 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844875 5.868305 7.052342 6.736053 46 H 4.596569 5.573803 4.582347 6.085392 3.783631 47 H 2.676179 8.956406 7.685807 9.113612 8.221451 48 H 2.676178 8.048919 6.775338 8.409829 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357788 4.701603 43 H 6.815403 5.592369 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662990 4.661169 7.154568 45 H 8.031575 6.781792 7.433671 9.307559 11.178283 46 H 5.501286 4.870191 4.465281 6.052555 9.516684 47 H 9.757905 8.562246 8.810782 10.753830 13.285722 48 H 7.826669 7.162479 6.520209 8.117437 11.943668 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807190 4.167815 9.291429 0.000000 45 H 11.654942 9.149053 2.249733 10.010219 0.000000 46 H 8.508119 8.074527 4.798809 7.531656 4.298448 47 H 13.207338 11.061478 4.700639 11.199049 2.451514 48 H 10.550387 10.211717 6.348172 9.065156 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118502722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3396 488. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.92D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003147 -0.000002097 2 9 0.000000313 -0.000002324 -0.000000751 3 9 -0.000000152 0.000001416 -0.000000209 4 8 -0.000000206 0.000001478 0.000000604 5 7 -0.000000001 -0.000001007 0.000002935 6 7 0.000000085 -0.000000234 -0.000001368 7 7 -0.000000164 0.000000358 0.000003737 8 7 -0.000000067 -0.000001138 0.000005290 9 7 -0.000000292 0.000002434 -0.000000025 10 6 -0.000000002 0.000000078 0.000000083 11 6 0.000000114 -0.000000385 -0.000001685 12 6 0.000000117 -0.000001366 0.000001320 13 6 -0.000000037 0.000000421 0.000000006 14 6 -0.000000020 0.000001098 -0.000002861 15 6 0.000000192 -0.000001062 -0.000001656 16 6 0.000000102 -0.000000781 -0.000000408 17 6 -0.000000262 0.000001987 0.000000326 18 6 0.000000209 -0.000001198 -0.000001475 19 6 0.000000067 -0.000000485 -0.000000502 20 6 -0.000000293 0.000002345 0.000000278 21 6 0.000000053 -0.000001856 0.000003859 22 6 0.000000409 -0.000002811 -0.000001862 23 6 -0.000000134 0.000001094 -0.000000143 24 6 0.000000100 -0.000000444 -0.000001155 25 6 -0.000000223 0.000000236 0.000005140 26 6 0.000000194 -0.000001352 -0.000001286 27 6 -0.000000130 0.000001220 -0.000000734 28 6 0.000000104 -0.000000622 -0.000000963 29 6 -0.000000244 0.000001974 -0.000000467 30 6 -0.000000099 0.000001058 -0.000000574 31 6 -0.000000177 0.000001829 -0.000000286 32 1 0.000000240 -0.000001354 -0.000002127 33 1 0.000000127 -0.000001497 0.000001434 34 1 0.000000268 -0.000002506 0.000000884 35 1 -0.000000160 0.000002070 -0.000002440 36 1 -0.000000077 0.000001576 -0.000002910 37 1 0.000000070 0.000000724 -0.000004103 38 1 -0.000000255 0.000001544 0.000001808 39 1 -0.000000378 0.000002944 0.000000651 40 1 0.000000209 -0.000001456 -0.000000819 41 1 -0.000000450 0.000003569 0.000000537 42 1 0.000000239 -0.000003038 0.000003442 43 1 0.000000534 -0.000003812 -0.000002017 44 1 -0.000000376 0.000001196 0.000006073 45 1 0.000000384 -0.000002646 -0.000001621 46 1 -0.000000208 0.000001932 -0.000000648 47 1 0.000000209 -0.000001333 -0.000001092 48 1 -0.000000388 0.000003271 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000006 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= 4.09D-12 DEPred=-8.63D-12 R=-4.74D-01 Trust test=-4.74D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.22816547D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92384 0.07616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.833382D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562760 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010383 -1.112131 -1.438024 4 8 0 -0.873534 0.290044 -1.258586 5 7 0 -2.130543 2.040723 0.730532 6 7 0 1.550232 -1.017786 0.229946 7 7 0 -1.823189 2.743056 -0.382415 8 7 0 -3.484561 3.761614 0.750813 9 7 0 8.660740 0.930157 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562354 0.256230 12 6 0 -1.438021 0.801601 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513849 -0.940631 15 6 0 0.478387 -1.383436 0.866275 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519363 -0.242664 -1.770085 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134721 0.170924 20 6 0 -4.851019 -0.456761 -2.113535 21 6 0 -3.121958 2.659743 1.390041 22 6 0 2.404190 -1.316184 2.361077 23 6 0 -5.722444 -0.899764 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665481 3.762671 -0.326771 26 6 0 5.113891 -0.523119 1.273420 27 6 0 4.033609 -0.211593 -0.863678 28 6 0 6.325803 -0.139724 0.723529 29 6 0 5.240576 0.173434 -1.425461 30 6 0 6.396670 0.211815 -0.633143 31 6 0 7.644504 0.607717 -1.204981 32 1 0 -1.527095 -2.012023 1.021023 33 1 0 -0.380010 1.026582 1.182295 34 1 0 -1.859184 0.401382 1.947530 35 1 0 -0.152176 -2.100715 -1.710636 36 1 0 -1.796864 -2.678095 -1.370164 37 1 0 -0.403993 -3.479863 -0.623400 38 1 0 -1.072142 1.245321 -1.315341 39 1 0 -2.815610 0.095404 -2.522219 40 1 0 -5.989095 -1.482389 0.935036 41 1 0 -5.210906 -0.286380 -3.121922 42 1 0 -3.535362 2.283125 2.315314 43 1 0 3.087302 -1.361174 3.197150 44 1 0 -2.679766 4.528944 -1.089820 45 1 0 5.081133 -0.792769 2.323735 46 1 0 3.135049 -0.242821 -1.469281 47 1 0 7.219539 -0.111127 1.337577 48 1 0 5.294145 0.445220 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811773 7 N 5.930797 4.755720 6.548569 2.772506 1.351440 8 N 7.156601 5.002025 6.401235 4.786120 2.189804 9 N 9.352697 12.862526 15.805351 9.564616 11.110831 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660014 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111042 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140564 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618790 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437720 6.551454 7.703884 27 C 4.977163 8.087435 11.095522 4.948499 6.753607 28 C 6.077531 9.996660 13.545174 7.479568 8.732937 29 C 6.294672 9.450562 12.318231 6.117498 7.903700 30 C 6.767082 10.331808 13.496286 7.297477 8.827110 31 C 8.191656 11.723304 14.757300 8.524128 10.067336 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888800 5.444045 3.110440 5.176052 37 H 3.821334 4.585816 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866911 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699479 44 H 8.006097 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677571 12.667185 7.033034 7.910451 46 H 4.909699 7.483611 10.182655 4.049330 6.146561 47 H 6.775566 10.845074 14.532606 8.508750 9.613687 48 H 7.118541 9.938463 12.445913 6.288279 8.242753 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717219 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587856 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424843 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702920 12.939628 2.577687 17 C 5.504701 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989347 7.754165 6.865815 4.444593 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839786 4.733218 5.278862 13.589973 3.844841 21 C 6.058002 2.198941 1.324467 12.295973 3.606674 22 C 2.315168 6.471083 7.940678 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509176 4.332998 24 C 2.454814 6.710191 8.605037 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752118 4.127460 26 C 3.746091 7.844283 9.621093 4.833156 6.830106 27 C 2.830746 6.577511 8.655393 4.833741 5.641635 28 C 4.880646 8.714334 10.557672 3.511186 7.934388 29 C 4.216399 7.588655 9.681902 3.511445 6.933067 30 C 5.073934 8.604425 10.590332 2.591977 7.984420 31 C 6.468495 9.740303 11.731508 1.163402 9.303300 32 H 3.329302 4.966698 6.102424 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480689 2.160943 34 H 4.072868 3.303541 3.919839 11.137292 2.194398 35 H 2.799427 5.293258 7.178469 9.319618 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134806 3.502389 38 H 3.792942 1.917715 4.052220 9.744461 1.934181 39 H 5.279600 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078226 5.814309 15.074063 4.730549 41 H 7.581752 5.306506 5.862132 14.000316 4.714281 42 H 6.411555 3.228129 2.153178 12.902051 4.016855 43 H 3.359285 7.332866 8.684291 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111186 8.215533 9.827899 5.633539 7.108132 46 H 2.449406 5.889047 8.048823 5.652403 4.881244 47 H 5.847215 9.637202 11.398252 3.494347 8.904614 48 H 4.844643 7.766128 9.922999 3.495020 7.271900 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689088 8.337990 6.625884 4.732209 27 C 5.223852 5.876586 7.086688 5.359267 4.123779 28 C 7.366348 7.826509 9.445898 7.697994 5.979922 29 C 6.586736 7.141808 8.356880 6.633978 5.509477 30 C 7.548959 8.030025 9.459892 7.706669 6.310241 31 C 8.923370 9.354403 10.760402 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835702 8.595090 6.947573 4.863984 46 H 4.570927 5.312973 6.256303 4.578615 3.716675 47 H 8.305853 8.711131 10.422624 8.681129 6.876337 48 H 7.049105 7.595924 8.616016 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827691 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585239 5.076682 26 C 9.127136 9.158311 2.511244 10.494085 10.524985 27 C 8.141423 7.607229 2.482763 9.440177 8.975459 28 C 10.326673 10.156575 3.780619 11.685546 11.535632 29 C 9.462891 8.776584 3.762792 10.744844 10.134638 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846276 4.098307 5.569254 4.994401 36 H 3.348165 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102585 4.405543 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798578 4.892436 7.953251 6.368214 5.533497 45 H 9.240338 9.540991 2.745891 10.611613 10.883470 46 H 7.391783 6.661208 2.670874 8.643287 8.014869 47 H 11.250937 11.180290 4.655777 12.619526 12.558981 48 H 9.811057 8.868321 4.630101 11.037134 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823407 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946824 0.000000 26 C 8.830256 3.025629 11.106185 1.403779 9.024812 27 C 8.032805 3.778118 9.783936 1.403216 7.807743 28 C 9.876307 4.409611 12.213752 2.425955 9.857739 29 C 9.167374 4.960032 11.019369 2.426836 8.751884 30 C 10.034436 5.219198 12.180148 2.803776 9.737814 31 C 11.263287 6.624126 13.451889 4.232350 10.817614 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663774 3.871284 34 H 2.646807 4.614912 5.108097 6.065294 4.137732 35 H 6.410598 4.871277 5.727705 4.901455 6.527716 36 H 6.153626 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355662 7.593195 38 H 3.677149 5.671176 5.124532 5.635065 3.138957 39 H 4.687799 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515189 2.162733 9.989959 6.336341 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945171 5.175756 8.213045 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223377 8.508383 1.081491 45 H 8.948873 2.727890 11.342891 2.165832 9.369485 46 H 7.466641 4.044490 8.888277 2.147339 7.141110 47 H 10.706401 5.068264 13.198817 3.408811 10.746626 48 H 9.522002 5.902193 11.179441 3.409985 8.886691 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709013 5.019873 6.821926 6.254538 7.062794 34 H 7.066322 6.557717 8.293672 7.863563 8.651875 35 H 6.254987 4.669788 7.192695 5.859595 7.028241 36 H 7.706555 6.350951 8.763824 7.593407 8.719448 37 H 6.541200 5.516488 7.632883 6.771340 7.738062 38 H 6.935133 5.328723 7.797752 6.404020 7.570778 39 H 8.812856 7.053850 9.703381 8.130873 9.404693 40 H 11.149484 10.261817 12.389681 11.593929 12.599075 41 H 11.223926 9.516634 12.161606 10.598249 11.881836 42 H 9.152602 8.580148 10.278452 9.770429 10.565462 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583806 8.221510 10.304609 9.045161 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382563 3.251913 0.000000 34 H 10.015038 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555167 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650795 6.438286 41 H 13.028263 5.806230 6.602099 6.116077 5.556464 42 H 11.840138 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397766 5.926846 44 H 11.044448 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868306 7.052342 6.736052 46 H 4.596569 5.573803 4.582345 6.085390 3.783632 47 H 2.676179 8.956406 7.685808 9.113612 8.221450 48 H 2.676178 8.048919 6.775336 8.409827 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357788 4.701603 43 H 6.815403 5.592369 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662990 4.661169 7.154567 45 H 8.031575 6.781791 7.433672 9.307560 11.178283 46 H 5.501286 4.870193 4.465280 6.052554 9.516684 47 H 9.757905 8.562246 8.810783 10.753831 13.285722 48 H 7.826670 7.162480 6.520207 8.117436 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807190 4.167815 9.291430 0.000000 45 H 11.654942 9.149054 2.249733 10.010222 0.000000 46 H 8.508119 8.074525 4.798809 7.531654 4.298448 47 H 13.207339 11.061478 4.700639 11.199051 2.451514 48 H 10.550387 10.211714 6.348172 9.065154 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118665530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3643 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3456 456. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000467 -0.000003131 -0.000002108 2 9 0.000000305 -0.000002331 -0.000000759 3 9 -0.000000177 0.000001410 -0.000000222 4 8 -0.000000195 0.000001487 0.000000606 5 7 -0.000000068 -0.000000995 0.000003007 6 7 0.000000072 -0.000000242 -0.000001381 7 7 -0.000000166 0.000000370 0.000003760 8 7 -0.000000093 -0.000001146 0.000005316 9 7 -0.000000310 0.000002434 -0.000000021 10 6 -0.000000039 0.000000063 0.000000096 11 6 0.000000103 -0.000000382 -0.000001680 12 6 0.000000116 -0.000001367 0.000001315 13 6 -0.000000073 0.000000412 0.000000001 14 6 -0.000000023 0.000001099 -0.000002858 15 6 0.000000189 -0.000001071 -0.000001649 16 6 0.000000124 -0.000000767 -0.000000454 17 6 -0.000000227 0.000001992 0.000000381 18 6 0.000000196 -0.000001199 -0.000001461 19 6 0.000000090 -0.000000494 -0.000000485 20 6 -0.000000289 0.000002356 0.000000262 21 6 0.000000108 -0.000001927 0.000003830 22 6 0.000000402 -0.000002818 -0.000001842 23 6 -0.000000125 0.000001091 -0.000000121 24 6 0.000000094 -0.000000438 -0.000001189 25 6 -0.000000187 0.000000279 0.000005078 26 6 0.000000214 -0.000001321 -0.000001261 27 6 -0.000000101 0.000001207 -0.000000766 28 6 0.000000117 -0.000000585 -0.000001003 29 6 -0.000000210 0.000001938 -0.000000439 30 6 -0.000000133 0.000001048 -0.000000583 31 6 -0.000000181 0.000001822 -0.000000277 32 1 0.000000251 -0.000001353 -0.000002134 33 1 0.000000127 -0.000001494 0.000001437 34 1 0.000000274 -0.000002502 0.000000873 35 1 -0.000000158 0.000002070 -0.000002444 36 1 -0.000000074 0.000001576 -0.000002909 37 1 0.000000072 0.000000721 -0.000004105 38 1 -0.000000252 0.000001542 0.000001804 39 1 -0.000000385 0.000002948 0.000000650 40 1 0.000000206 -0.000001461 -0.000000822 41 1 -0.000000455 0.000003573 0.000000530 42 1 0.000000244 -0.000003025 0.000003414 43 1 0.000000540 -0.000003811 -0.000002015 44 1 -0.000000377 0.000001198 0.000006083 45 1 0.000000377 -0.000002624 -0.000001602 46 1 -0.000000204 0.000001913 -0.000000648 47 1 0.000000202 -0.000001312 -0.000001083 48 1 -0.000000386 0.000003249 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 2.84D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.84057299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05690 0.94310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 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-3.14131 D115 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.300914D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562760 2 9 0 -3.569174 -1.142498 1.732032 3 9 0 -7.010383 -1.112131 -1.438024 4 8 0 -0.873534 0.290044 -1.258586 5 7 0 -2.130543 2.040723 0.730533 6 7 0 1.550232 -1.017786 0.229946 7 7 0 -1.823190 2.743056 -0.382414 8 7 0 -3.484562 3.761614 0.750814 9 7 0 8.660740 0.930156 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256230 12 6 0 -1.438021 0.801601 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513849 -0.940631 15 6 0 0.478387 -1.383436 0.866275 16 6 0 -3.968977 -0.907364 0.461951 17 6 0 -3.519363 -0.242664 -1.770085 18 6 0 2.652129 -0.968650 1.055303 19 6 0 -5.304184 -1.134721 0.170923 20 6 0 -4.851019 -0.456760 -2.113535 21 6 0 -3.121958 2.659743 1.390041 22 6 0 2.404190 -1.316184 2.361077 23 6 0 -5.722444 -0.899764 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665482 3.762671 -0.326770 26 6 0 5.113891 -0.523118 1.273420 27 6 0 4.033609 -0.211595 -0.863679 28 6 0 6.325803 -0.139723 0.723529 29 6 0 5.240576 0.173432 -1.425462 30 6 0 6.396670 0.211814 -0.633144 31 6 0 7.644504 0.607716 -1.204981 32 1 0 -1.527095 -2.012023 1.021023 33 1 0 -0.380011 1.026582 1.182296 34 1 0 -1.859185 0.401382 1.947531 35 1 0 -0.152176 -2.100715 -1.710637 36 1 0 -1.796864 -2.678095 -1.370165 37 1 0 -0.403993 -3.479863 -0.623400 38 1 0 -1.072142 1.245321 -1.315340 39 1 0 -2.815609 0.095405 -2.522219 40 1 0 -5.989095 -1.482390 0.935035 41 1 0 -5.210906 -0.286379 -3.121922 42 1 0 -3.535363 2.283125 2.315315 43 1 0 3.087302 -1.361173 3.197150 44 1 0 -2.679766 4.528945 -1.089819 45 1 0 5.081133 -0.792766 2.323735 46 1 0 3.135050 -0.242824 -1.469282 47 1 0 7.219538 -0.111125 1.337577 48 1 0 5.294145 0.445217 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156601 5.002026 6.401235 4.786120 2.189804 9 N 9.352697 12.862527 15.805351 9.564616 11.110832 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260415 9.980050 4.400988 5.660014 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111042 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140564 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618790 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437720 6.551454 7.703884 27 C 4.977163 8.087436 11.095522 4.948500 6.753608 28 C 6.077531 9.996660 13.545174 7.479568 8.732937 29 C 6.294672 9.450563 12.318232 6.117499 7.903701 30 C 6.767082 10.331809 13.496286 7.297477 8.827111 31 C 8.191656 11.723305 14.757300 8.524128 10.067337 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416396 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934451 2.537801 5.198534 36 H 4.784360 3.888799 5.444045 3.110440 5.176052 37 H 3.821334 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866911 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699478 44 H 8.006096 6.396808 7.120198 4.610773 3.131544 45 H 4.433169 8.677571 12.667185 7.033033 7.910450 46 H 4.909699 7.483611 10.182656 4.049331 6.146563 47 H 6.775566 10.845074 14.532606 8.508750 9.613687 48 H 7.118541 9.938463 12.445913 6.288280 8.242755 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717220 12.703887 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424843 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702920 12.939629 2.577687 17 C 5.504701 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989347 7.754165 6.865815 4.444593 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278861 13.589973 3.844841 21 C 6.058002 2.198941 1.324467 12.295974 3.606674 22 C 2.315168 6.471082 7.940678 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509176 4.332998 24 C 2.454814 6.710191 8.605038 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752119 4.127460 26 C 3.746091 7.844282 9.621093 4.833156 6.830106 27 C 2.830746 6.577513 8.655395 4.833741 5.641635 28 C 4.880646 8.714334 10.557672 3.511186 7.934388 29 C 4.216399 7.588656 9.681903 3.511445 6.933067 30 C 5.073934 8.604426 10.590333 2.591977 7.984420 31 C 6.468495 9.740304 11.731509 1.163402 9.303300 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968543 2.734477 4.159905 9.480690 2.160943 34 H 4.072868 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178469 9.319618 2.833946 36 H 4.064484 5.510465 6.986896 11.066671 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792942 1.917716 4.052220 9.744462 1.934181 39 H 5.279600 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078226 5.814310 15.074063 4.730549 41 H 7.581752 5.306506 5.862132 14.000316 4.714281 42 H 6.411555 3.228129 2.153178 12.902053 4.016855 43 H 3.359285 7.332865 8.684290 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911996 4.961052 45 H 4.111186 8.215531 9.827898 5.633539 7.108131 46 H 2.449406 5.889049 8.048826 5.652403 4.881245 47 H 5.847215 9.637201 11.398252 3.494347 8.904614 48 H 4.844643 7.766130 9.923002 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583209 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689088 8.337990 6.625884 4.732209 27 C 5.223852 5.876587 7.086688 5.359267 4.123779 28 C 7.366348 7.826509 9.445898 7.697994 5.979922 29 C 6.586736 7.141809 8.356881 6.633977 5.509477 30 C 7.548959 8.030026 9.459892 7.706669 6.310241 31 C 8.923370 9.354404 10.760402 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465550 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835701 8.595090 6.947574 4.863984 46 H 4.570927 5.312975 6.256304 4.578614 3.716675 47 H 8.305853 8.711131 10.422624 8.681129 6.876337 48 H 7.049105 7.595926 8.616017 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827691 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250690 5.585239 5.076682 26 C 9.127136 9.158310 2.511244 10.494085 10.524984 27 C 8.141423 7.607229 2.482763 9.440177 8.975459 28 C 10.326673 10.156574 3.780619 11.685546 11.535632 29 C 9.462891 8.776585 3.762792 10.744844 10.134638 30 C 10.483245 9.991341 4.273867 11.805493 11.364377 31 C 11.829922 11.210460 5.702423 13.137645 12.573650 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803160 7.102586 4.405543 5.371464 43 H 7.581446 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953251 6.368214 5.533497 45 H 9.240338 9.540991 2.745891 10.611613 10.883469 46 H 7.391783 6.661208 2.670874 8.643287 8.014869 47 H 11.250937 11.180289 4.655777 12.619526 12.558981 48 H 9.811058 8.868321 4.630101 11.037134 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823407 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946824 0.000000 26 C 8.830255 3.025629 11.106185 1.403779 9.024812 27 C 8.032807 3.778118 9.783936 1.403216 7.807745 28 C 9.876307 4.409611 12.213751 2.425955 9.857739 29 C 9.167376 4.960032 11.019370 2.426836 8.751886 30 C 10.034437 5.219198 12.180148 2.803776 9.737815 31 C 11.263288 6.624126 13.451889 4.232350 10.817615 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824898 6.132039 4.663775 3.871284 34 H 2.646807 4.614912 5.108097 6.065294 4.137732 35 H 6.410598 4.871278 5.727705 4.901455 6.527716 36 H 6.153626 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355662 7.593195 38 H 3.677149 5.671175 5.124532 5.635065 3.138957 39 H 4.687799 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515189 2.162733 9.989959 6.336341 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945171 5.175755 8.213046 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471500 44 H 3.136743 8.480613 6.223378 8.508383 1.081491 45 H 8.948871 2.727890 11.342890 2.165832 9.369483 46 H 7.466644 4.044490 8.888277 2.147339 7.141112 47 H 10.706400 5.068264 13.198817 3.408811 10.746626 48 H 9.522004 5.902193 11.179442 3.409985 8.886694 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520830 8.394509 33 H 5.709013 5.019874 6.821926 6.254539 7.062795 34 H 7.066322 6.557718 8.293672 7.863565 8.651876 35 H 6.254987 4.669787 7.192695 5.859594 7.028241 36 H 7.706555 6.350950 8.763824 7.593407 8.719448 37 H 6.541201 5.516487 7.632883 6.771339 7.738061 38 H 6.935132 5.328724 7.797752 6.404021 7.570778 39 H 8.812855 7.053850 9.703380 8.130873 9.404693 40 H 11.149484 10.261818 12.389681 11.593930 12.599075 41 H 11.223925 9.516634 12.161606 10.598249 11.881836 42 H 9.152602 8.580150 10.278452 9.770431 10.565463 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583805 8.221512 10.304609 9.045163 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251913 0.000000 34 H 10.015039 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045708 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555167 4.319270 4.530194 4.581160 3.546193 40 H 13.957909 4.494146 6.149626 4.650795 6.438286 41 H 13.028263 5.806230 6.602099 6.116077 5.556463 42 H 11.840140 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667255 5.397767 5.926847 44 H 11.044448 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868305 7.052342 6.736053 46 H 4.596569 5.573803 4.582347 6.085391 3.783631 47 H 2.676179 8.956406 7.685807 9.113612 8.221451 48 H 2.676178 8.048919 6.775338 8.409829 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357788 4.701603 43 H 6.815403 5.592369 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662990 4.661169 7.154567 45 H 8.031575 6.781792 7.433671 9.307559 11.178283 46 H 5.501285 4.870191 4.465281 6.052555 9.516684 47 H 9.757905 8.562246 8.810782 10.753830 13.285722 48 H 7.826669 7.162479 6.520209 8.117437 11.943668 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610403 0.000000 44 H 5.807190 4.167815 9.291429 0.000000 45 H 11.654942 9.149053 2.249733 10.010220 0.000000 46 H 8.508119 8.074527 4.798809 7.531656 4.298448 47 H 13.207338 11.061478 4.700639 11.199050 2.451514 48 H 10.550387 10.211717 6.348172 9.065156 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118521954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1647 821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000454 -0.000003148 -0.000002102 2 9 0.000000313 -0.000002317 -0.000000756 3 9 -0.000000146 0.000001418 -0.000000203 4 8 -0.000000201 0.000001470 0.000000601 5 7 0.000000070 -0.000001060 0.000002913 6 7 0.000000093 -0.000000222 -0.000001351 7 7 -0.000000207 0.000000362 0.000003744 8 7 -0.000000043 -0.000001099 0.000005231 9 7 -0.000000282 0.000002454 -0.000000026 10 6 0.000000012 0.000000081 0.000000085 11 6 0.000000115 -0.000000385 -0.000001678 12 6 0.000000118 -0.000001359 0.000001314 13 6 -0.000000026 0.000000425 0.000000006 14 6 -0.000000021 0.000001092 -0.000002856 15 6 0.000000191 -0.000001068 -0.000001658 16 6 0.000000087 -0.000000795 -0.000000376 17 6 -0.000000283 0.000001984 0.000000296 18 6 0.000000206 -0.000001197 -0.000001480 19 6 0.000000064 -0.000000476 -0.000000505 20 6 -0.000000300 0.000002336 0.000000288 21 6 0.000000044 -0.000001816 0.000003851 22 6 0.000000421 -0.000002815 -0.000001878 23 6 -0.000000128 0.000001100 -0.000000159 24 6 0.000000107 -0.000000452 -0.000001144 25 6 -0.000000255 0.000000234 0.000005176 26 6 0.000000200 -0.000001375 -0.000001315 27 6 -0.000000134 0.000001242 -0.000000716 28 6 0.000000103 -0.000000646 -0.000000981 29 6 -0.000000233 0.000002002 -0.000000457 30 6 -0.000000086 0.000001059 -0.000000566 31 6 -0.000000225 0.000001805 -0.000000269 32 1 0.000000238 -0.000001352 -0.000002129 33 1 0.000000127 -0.000001497 0.000001433 34 1 0.000000262 -0.000002511 0.000000895 35 1 -0.000000155 0.000002072 -0.000002446 36 1 -0.000000083 0.000001576 -0.000002912 37 1 0.000000068 0.000000724 -0.000004102 38 1 -0.000000260 0.000001545 0.000001810 39 1 -0.000000374 0.000002942 0.000000652 40 1 0.000000210 -0.000001454 -0.000000816 41 1 -0.000000447 0.000003567 0.000000542 42 1 0.000000232 -0.000003050 0.000003470 43 1 0.000000534 -0.000003813 -0.000002017 44 1 -0.000000375 0.000001183 0.000006083 45 1 0.000000387 -0.000002655 -0.000001621 46 1 -0.000000208 0.000001943 -0.000000649 47 1 0.000000205 -0.000001340 -0.000001098 48 1 -0.000000391 0.000003283 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 2.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.44179788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56220 0.43780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 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0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 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0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 -0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 0.00000 -0.00000 0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 -0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 -0.00000 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-0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.443687D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714684 2.562759 2 9 0 -3.569174 -1.142497 1.732033 3 9 0 -7.010384 -1.112128 -1.438021 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130540 2.040723 0.730531 6 7 0 1.550231 -1.017787 0.229946 7 7 0 -1.823186 2.743055 -0.382417 8 7 0 -3.484556 3.761615 0.750811 9 7 0 8.660737 0.930165 -1.670597 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256229 12 6 0 -1.438019 0.801600 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940631 15 6 0 0.478387 -1.383438 0.866275 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519364 -0.242664 -1.770084 18 6 0 2.652128 -0.968653 1.055303 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851021 -0.456760 -2.113534 21 6 0 -3.121954 2.659744 1.390040 22 6 0 2.404189 -1.316188 2.361076 23 6 0 -5.722445 -0.899762 -1.130600 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665477 3.762670 -0.326773 26 6 0 5.113890 -0.523118 1.273421 27 6 0 4.033608 -0.211593 -0.863678 28 6 0 6.325802 -0.139721 0.723530 29 6 0 5.240574 0.173436 -1.425460 30 6 0 6.396668 0.211818 -0.633142 31 6 0 7.644502 0.607723 -1.204979 32 1 0 -1.527096 -2.012025 1.021023 33 1 0 -0.380009 1.026580 1.182293 34 1 0 -1.859183 0.401382 1.947530 35 1 0 -0.152177 -2.100718 -1.710637 36 1 0 -1.796866 -2.678096 -1.370165 37 1 0 -0.403995 -3.479865 -0.623400 38 1 0 -1.072141 1.245318 -1.315342 39 1 0 -2.815610 0.095403 -2.522219 40 1 0 -5.989095 -1.482387 0.935038 41 1 0 -5.210908 -0.286379 -3.121920 42 1 0 -3.535359 2.283127 2.315313 43 1 0 3.087302 -1.361179 3.197149 44 1 0 -2.679760 4.528944 -1.089822 45 1 0 5.081132 -0.792768 2.323735 46 1 0 3.135048 -0.242822 -1.469281 47 1 0 7.219537 -0.111123 1.337578 48 1 0 5.294143 0.445222 -2.474364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611102 4.273459 6.297556 0.000000 5 N 5.076037 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130620 4.811771 7 N 5.930799 4.755721 6.548569 2.772506 1.351440 8 N 7.156603 5.002027 6.401236 4.786120 2.189804 9 N 9.352697 12.862524 15.805350 9.564614 11.110824 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672704 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081973 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660012 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959391 3.843696 6.111042 4.205485 1.342028 22 C 1.711999 6.008904 10.154259 5.140565 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618786 25 C 7.072932 5.395926 6.623953 4.017274 2.090252 26 C 4.702433 8.717198 12.437720 6.551453 7.703880 27 C 4.977163 8.087434 11.095522 4.948498 6.753603 28 C 6.077531 9.996658 13.545174 7.479567 8.732932 29 C 6.294672 9.450561 12.318231 6.117497 7.903695 30 C 6.767082 10.331806 13.496285 7.297475 8.827105 31 C 8.191656 11.723302 14.757299 8.524126 10.067330 32 H 2.767173 2.330600 6.076444 3.305038 4.107712 33 H 3.271157 3.895880 7.443252 2.596913 2.072905 34 H 3.416398 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934453 2.537801 5.198534 36 H 4.784359 3.888800 5.444046 3.110439 5.176052 37 H 3.821332 4.585816 7.064996 3.851769 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866913 3.475092 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186141 6.699479 44 H 8.006098 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677569 12.667185 7.033034 7.910448 46 H 4.909699 7.483610 10.182656 4.049329 6.146558 47 H 6.775566 10.845072 14.532605 8.508749 9.613682 48 H 7.118541 9.938461 12.445913 6.288278 8.242748 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717211 12.703876 0.000000 10 C 3.235755 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424843 4.416673 11.841355 1.535096 14 C 3.026084 5.383556 7.029982 10.099542 2.553912 15 C 1.299024 4.887168 6.495369 8.873519 2.558837 16 C 5.525185 4.317746 4.702921 12.939627 2.577687 17 C 5.504701 3.703668 4.731847 12.236841 2.548755 18 C 1.377609 5.989345 7.754163 6.865815 4.444593 19 C 6.855666 5.240292 5.255607 14.236361 3.867901 20 C 6.839786 4.733219 5.278862 13.589972 3.844841 21 C 6.058000 2.198941 1.324467 12.295964 3.606674 22 C 2.315168 6.471083 7.940678 7.774630 4.816465 23 C 7.399786 5.388331 5.502390 14.509175 4.332998 24 C 2.454814 6.710187 8.605033 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752109 4.127460 26 C 3.746091 7.844279 9.621088 4.833156 6.830105 27 C 2.830746 6.577507 8.655389 4.833741 5.641634 28 C 4.880646 8.714328 10.557665 3.511186 7.934387 29 C 4.216399 7.588649 9.681895 3.511445 6.933065 30 C 5.073934 8.604419 10.590325 2.591977 7.984418 31 C 6.468495 9.740296 11.731499 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968539 2.734477 4.159905 9.480684 2.160943 34 H 4.072866 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293257 7.178469 9.319620 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134809 3.502389 38 H 3.792940 1.917715 4.052220 9.744457 1.934181 39 H 5.279600 3.545944 4.959972 11.538138 2.710545 40 H 7.586465 6.078227 5.814311 15.074061 4.730549 41 H 7.581752 5.306506 5.862133 14.000316 4.714281 42 H 6.411553 3.228129 2.153178 12.902044 4.016855 43 H 3.359285 7.332866 8.684291 7.746508 5.836395 44 H 7.099355 2.103221 2.150446 11.911985 4.961052 45 H 4.111186 8.215529 9.827894 5.633539 7.108131 46 H 2.449406 5.889043 8.048819 5.652403 4.881243 47 H 5.847215 9.637196 11.398245 3.494347 8.904613 48 H 4.844643 7.766122 9.922992 3.495020 7.271898 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456904 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583206 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689085 8.337989 6.625885 4.732209 27 C 5.223852 5.876583 7.086687 5.359268 4.123779 28 C 7.366348 7.826505 9.445897 7.697996 5.979922 29 C 6.586736 7.141805 8.356879 6.633979 5.509477 30 C 7.548959 8.030021 9.459891 7.706671 6.310241 31 C 8.923370 9.354399 10.760400 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787208 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951695 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835699 8.595089 6.947575 4.863985 46 H 4.570927 5.312971 6.256303 4.578616 3.716675 47 H 8.305853 8.711127 10.422623 8.681130 6.876337 48 H 7.049105 7.595920 8.616015 6.950696 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827689 4.543822 4.997729 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912272 4.342232 7.250688 5.585240 5.076683 26 C 9.127135 9.158310 2.511244 10.494085 10.524984 27 C 8.141422 7.607228 2.482763 9.440176 8.975459 28 C 10.326672 10.156574 3.780619 11.685545 11.535632 29 C 9.462890 8.776584 3.762792 10.744843 10.134638 30 C 10.483243 9.991341 4.273867 11.805492 11.364377 31 C 11.829920 11.210459 5.702423 13.137643 12.573650 32 H 2.737813 3.858763 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116613 35 H 4.551065 3.846277 4.098307 5.569255 4.994402 36 H 3.348165 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022992 2.899963 4.938806 5.077771 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102583 4.405544 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798579 4.892436 7.953249 6.368215 5.533498 45 H 9.240337 9.540991 2.745891 10.611612 10.883470 46 H 7.391782 6.661208 2.670874 8.643286 8.014869 47 H 11.250935 11.180289 4.655777 12.619525 12.558980 48 H 9.811056 8.868320 4.630101 11.037133 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823403 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632892 7.946819 0.000000 26 C 8.830251 3.025629 11.106184 1.403779 9.024807 27 C 8.032801 3.778118 9.783936 1.403216 7.807738 28 C 9.876301 4.409611 12.213751 2.425954 9.857732 29 C 9.167369 4.960032 11.019369 2.426836 8.751878 30 C 10.034429 5.219198 12.180147 2.803776 9.737807 31 C 11.263280 6.624126 13.451889 4.232350 10.817606 32 H 4.950270 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663771 3.871284 34 H 2.646807 4.614912 5.108096 6.065291 4.137732 35 H 6.410598 4.871277 5.727707 4.901456 6.527716 36 H 6.153627 5.781506 4.316253 6.398550 6.582296 37 H 7.009710 4.634058 5.932967 5.355664 7.593195 38 H 3.677148 5.671176 5.124532 5.635063 3.138956 39 H 4.687799 7.285978 3.372928 7.434838 4.276841 40 H 5.058139 8.515188 2.162733 9.989958 6.336342 41 H 5.779373 9.439993 2.145523 9.850648 5.539573 42 H 1.081145 6.945171 5.175756 8.213042 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223378 8.508378 1.081491 45 H 8.948868 2.727890 11.342890 2.165832 9.369480 46 H 7.466638 4.044490 8.888277 2.147339 7.141106 47 H 10.706394 5.068264 13.198816 3.408811 10.746619 48 H 9.521996 5.902193 11.179441 3.409985 8.886684 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709009 5.019869 6.821921 6.254533 7.062789 34 H 7.066319 6.557714 8.293669 7.863560 8.651872 35 H 6.254988 4.669789 7.192697 5.859596 7.028243 36 H 7.706556 6.350952 8.763825 7.593409 8.719450 37 H 6.541203 5.516490 7.632886 6.771342 7.738065 38 H 6.935131 5.328721 7.797749 6.404017 7.570775 39 H 8.812856 7.053850 9.703380 8.130872 9.404693 40 H 11.149483 10.261817 12.389680 11.593929 12.599074 41 H 11.223926 9.516634 12.161606 10.598249 11.881836 42 H 9.152598 8.580144 10.278446 9.770424 10.565456 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583800 8.221505 10.304602 9.045154 10.061197 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382558 3.251913 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740627 4.034336 2.600976 3.460924 3.492642 39 H 10.555166 4.319269 4.530194 4.581160 3.546194 40 H 13.957908 4.494146 6.149626 4.650795 6.438287 41 H 13.028263 5.806230 6.602099 6.116077 5.556465 42 H 11.840131 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397767 5.926846 44 H 11.044438 6.969116 4.766332 5.189954 7.122254 45 H 4.580837 6.844876 5.868302 7.052340 6.736053 46 H 4.596569 5.573803 4.582341 6.085387 3.783633 47 H 2.676179 8.956406 7.685803 9.113608 8.221452 48 H 2.676178 8.048919 6.775332 8.409824 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171336 4.712107 2.412166 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420190 7.187041 4.508452 5.357788 4.701604 43 H 6.815403 5.592368 6.667636 8.347286 9.354829 44 H 7.266328 8.338926 3.662990 4.661169 7.154568 45 H 8.031576 6.781793 7.433670 9.307559 11.178282 46 H 5.501287 4.870194 4.465278 6.052555 9.516684 47 H 9.757906 8.562249 8.810780 10.753830 13.285720 48 H 7.826671 7.162483 6.520204 8.117436 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807191 4.167815 9.291430 0.000000 45 H 11.654942 9.149050 2.249733 10.010217 0.000000 46 H 8.508120 8.074522 4.798809 7.531649 4.298448 47 H 13.207339 11.061472 4.700639 11.199043 2.451514 48 H 10.550387 10.211709 6.348172 9.065146 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119333221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000003146 -0.000002059 2 9 0.000000323 -0.000002330 -0.000000734 3 9 -0.000000086 0.000001419 -0.000000194 4 8 -0.000000202 0.000001466 0.000000597 5 7 0.000000194 -0.000001138 0.000002811 6 7 0.000000150 -0.000000249 -0.000001326 7 7 -0.000000178 0.000000440 0.000003705 8 7 -0.000000003 -0.000001109 0.000005135 9 7 -0.000000238 0.000002427 -0.000000051 10 6 0.000000075 0.000000101 0.000000058 11 6 0.000000130 -0.000000409 -0.000001683 12 6 0.000000119 -0.000001382 0.000001318 13 6 0.000000049 0.000000451 0.000000027 14 6 -0.000000019 0.000001093 -0.000002856 15 6 0.000000197 -0.000001044 -0.000001678 16 6 0.000000028 -0.000000824 -0.000000295 17 6 -0.000000369 0.000002002 0.000000181 18 6 0.000000200 -0.000001184 -0.000001512 19 6 0.000000026 -0.000000485 -0.000000558 20 6 -0.000000310 0.000002328 0.000000332 21 6 -0.000000103 -0.000001679 0.000003873 22 6 0.000000441 -0.000002786 -0.000001921 23 6 -0.000000137 0.000001107 -0.000000191 24 6 0.000000114 -0.000000450 -0.000001097 25 6 -0.000000305 0.000000180 0.000005316 26 6 0.000000157 -0.000001339 -0.000001342 27 6 -0.000000160 0.000001200 -0.000000666 28 6 0.000000079 -0.000000634 -0.000000947 29 6 -0.000000239 0.000001980 -0.000000497 30 6 -0.000000032 0.000001062 -0.000000551 31 6 -0.000000284 0.000001815 -0.000000245 32 1 0.000000219 -0.000001357 -0.000002119 33 1 0.000000135 -0.000001494 0.000001433 34 1 0.000000244 -0.000002527 0.000000917 35 1 -0.000000154 0.000002079 -0.000002446 36 1 -0.000000095 0.000001574 -0.000002916 37 1 0.000000069 0.000000727 -0.000004101 38 1 -0.000000272 0.000001553 0.000001825 39 1 -0.000000361 0.000002950 0.000000660 40 1 0.000000219 -0.000001458 -0.000000814 41 1 -0.000000434 0.000003568 0.000000557 42 1 0.000000217 -0.000003089 0.000003515 43 1 0.000000526 -0.000003812 -0.000002019 44 1 -0.000000366 0.000001166 0.000006092 45 1 0.000000383 -0.000002637 -0.000001633 46 1 -0.000000200 0.000001934 -0.000000661 47 1 0.000000203 -0.000001330 -0.000001102 48 1 -0.000000385 0.000003266 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 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 0.000000032 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 Trust test= 0.00D+00 RLast= 6.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.15665009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80854 0.19146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.710869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714661 2.562764 2 9 0 -3.569176 -1.142504 1.732029 3 9 0 -7.010378 -1.112140 -1.438035 4 8 0 -0.873533 0.290054 -1.258580 5 7 0 -2.130553 2.040725 0.730539 6 7 0 1.550234 -1.017782 0.229947 7 7 0 -1.823198 2.743061 -0.382406 8 7 0 -3.484579 3.761609 0.750818 9 7 0 8.660748 0.930129 -1.670610 10 6 0 -1.561269 -0.209896 -0.138842 11 6 0 -0.886742 -1.562347 0.256232 12 6 0 -1.438028 0.801604 1.025499 13 6 0 -3.038198 -0.457645 -0.476213 14 6 0 -0.805337 -2.513842 -0.940629 15 6 0 0.478389 -1.383427 0.866277 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519360 -0.242661 -1.770086 18 6 0 2.652131 -0.968643 1.055304 19 6 0 -5.304182 -1.134729 0.170916 20 6 0 -4.851015 -0.456761 -2.113540 21 6 0 -3.121973 2.659739 1.390045 22 6 0 2.404191 -1.316168 2.361079 23 6 0 -5.722440 -0.899770 -1.130610 24 6 0 3.948815 -0.565555 0.491508 25 6 0 -2.665495 3.762672 -0.326763 26 6 0 5.113895 -0.523120 1.273418 27 6 0 4.033613 -0.211597 -0.863681 28 6 0 6.325808 -0.139732 0.723525 29 6 0 5.240581 0.173423 -1.425466 30 6 0 6.396676 0.211802 -0.633149 31 6 0 7.644511 0.607696 -1.204989 32 1 0 -1.527092 -2.012019 1.021025 33 1 0 -0.380018 1.026589 1.182304 34 1 0 -1.859193 0.401382 1.947535 35 1 0 -0.152174 -2.100705 -1.710635 36 1 0 -1.796860 -2.678090 -1.370162 37 1 0 -0.403986 -3.479855 -0.623399 38 1 0 -1.072144 1.245330 -1.315332 39 1 0 -2.815606 0.095412 -2.522218 40 1 0 -5.989094 -1.482402 0.935026 41 1 0 -5.210900 -0.286379 -3.121927 42 1 0 -3.535380 2.283117 2.315316 43 1 0 3.087303 -1.361154 3.197153 44 1 0 -2.679780 4.528947 -1.089809 45 1 0 5.081137 -0.792767 2.323733 46 1 0 3.135053 -0.242823 -1.469283 47 1 0 7.219544 -0.111137 1.337572 48 1 0 5.294150 0.445205 -2.474371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611096 4.273459 6.297556 0.000000 5 N 5.076028 3.633945 6.201287 2.932838 0.000000 6 N 2.562360 5.336681 8.722107 3.130622 4.811782 7 N 5.930789 4.755721 6.548569 2.772506 1.351440 8 N 7.156595 5.002025 6.401232 4.786119 2.189804 9 N 9.352697 12.862535 15.805351 9.564622 11.110856 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672696 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919233 14 C 3.916136 4.081969 6.380808 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660021 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843695 6.111039 4.205485 1.342029 22 C 1.711999 6.008909 10.154260 5.140560 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141176 5.200954 6.618803 25 C 7.072923 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717206 12.437721 6.551455 7.703898 27 C 4.977163 8.087441 11.095521 4.948503 6.753624 28 C 6.077531 9.996667 13.545175 7.479571 8.732955 29 C 6.294672 9.450569 12.318231 6.117503 7.903720 30 C 6.767082 10.331815 13.496286 7.297481 8.827131 31 C 8.191656 11.723312 14.757300 8.524133 10.067359 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271146 3.895880 7.443252 2.596913 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944289 6.934445 2.537803 5.198534 36 H 4.784362 3.888794 5.444040 3.110443 5.176051 37 H 3.821340 4.585813 7.064992 3.851771 5.940621 38 H 5.208336 4.606878 6.390253 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841444 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866907 3.475089 6.139302 4.881645 2.131622 43 H 2.446120 6.819319 11.113512 6.186135 6.699477 44 H 8.006088 6.396808 7.120197 4.610773 3.131544 45 H 4.433168 8.677577 12.667187 7.033034 7.910462 46 H 4.909699 7.483616 10.182654 4.049335 6.146577 47 H 6.775566 10.845082 14.532608 8.508752 9.613705 48 H 7.118542 9.938469 12.445912 6.288286 8.242776 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717244 12.703919 0.000000 10 C 3.235759 2.974540 4.501496 10.398827 0.000000 11 C 2.497217 4.452118 5.944568 10.053841 1.562113 12 C 3.587865 2.428953 3.609079 10.453267 1.547258 13 C 4.676123 3.424843 4.416670 11.841362 1.535096 14 C 3.026080 5.383557 7.029980 10.099533 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939634 2.577687 17 C 5.504701 3.703668 4.731844 12.236845 2.548755 18 C 1.377609 5.989352 7.754174 6.865815 4.444595 19 C 6.855668 5.240293 5.255603 14.236367 3.867902 20 C 6.839785 4.733219 5.278858 13.589974 3.844841 21 C 6.058012 2.198941 1.324467 12.296003 3.606673 22 C 2.315168 6.471080 7.940679 7.774630 4.816464 23 C 7.399786 5.388331 5.502386 14.509178 4.332998 24 C 2.454814 6.710202 8.605053 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752149 4.127460 26 C 3.746091 7.844295 9.621111 4.833156 6.830110 27 C 2.830746 6.577528 8.655414 4.833741 5.641640 28 C 4.880645 8.714350 10.557694 3.511186 7.934393 29 C 4.216399 7.588675 9.681927 3.511445 6.933073 30 C 5.073934 8.604445 10.590359 2.591977 7.984426 31 C 6.468495 9.740326 11.731538 1.163402 9.303307 32 H 3.329302 4.966698 6.102422 10.940440 2.143387 33 H 2.968553 2.734477 4.159906 9.480711 2.160943 34 H 4.072877 3.303541 3.919839 11.137311 2.194398 35 H 2.799424 5.293259 7.178469 9.319611 2.833945 36 H 4.064482 5.510466 6.986893 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134792 3.502390 38 H 3.792945 1.917716 4.052219 9.744474 1.934181 39 H 5.279599 3.545943 4.959969 11.538141 2.710545 40 H 7.586467 6.078227 5.814308 15.074068 4.730549 41 H 7.581750 5.306506 5.862128 14.000315 4.714281 42 H 6.411565 3.228129 2.153178 12.902082 4.016854 43 H 3.359285 7.332861 8.684290 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912027 4.961052 45 H 4.111185 8.215541 9.827914 5.633539 7.108134 46 H 2.449406 5.889063 8.048842 5.652403 4.881250 47 H 5.847214 9.637218 11.398276 3.494347 8.904619 48 H 4.844644 7.766152 9.923027 3.495020 7.271907 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687730 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178728 6.532363 24 C 4.942829 5.583220 7.054536 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689099 8.337993 6.625879 4.732209 27 C 5.223851 5.876600 7.086691 5.359262 4.123779 28 C 7.366348 7.826523 9.445902 7.697989 5.979922 29 C 6.586736 7.141824 8.356884 6.633972 5.509477 30 C 7.548959 8.030041 9.459896 7.706663 6.310241 31 C 8.923370 9.354421 10.760406 9.011870 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711341 3.427793 5.397095 7.034010 42 H 5.103205 2.873568 3.943552 6.408208 5.626153 43 H 4.947982 5.465549 7.199425 5.796773 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362577 6.835710 8.595092 6.947570 4.863984 46 H 4.570927 5.312987 6.256306 4.578610 3.716676 47 H 8.305852 8.711145 10.422628 8.681124 6.876337 48 H 7.049105 7.595942 8.616020 6.950688 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827700 4.543819 4.997725 22 C 6.662664 7.301192 1.373789 8.015532 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809783 1.470284 9.276028 9.177969 25 C 4.912271 4.342230 7.250697 5.585238 5.076680 26 C 9.127140 9.158311 2.511244 10.494089 10.524985 27 C 8.141426 7.607229 2.482763 9.440179 8.975459 28 C 10.326678 10.156576 3.780618 11.685550 11.535632 29 C 9.462895 8.776586 3.762792 10.744846 10.134638 30 C 10.483250 9.991343 4.273867 11.805496 11.364377 31 C 11.829927 11.210462 5.702423 13.137649 12.573651 32 H 2.737814 3.858765 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631943 5.471890 5.749149 34 H 2.893265 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846272 4.098305 5.569249 4.994396 36 H 3.348159 3.009694 5.347767 4.130157 3.848996 37 H 4.528225 4.636795 4.296985 5.490216 5.579935 38 H 4.022993 2.899963 4.938808 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715128 4.803157 7.102596 4.405539 5.371460 43 H 7.581448 8.341013 2.220576 8.923363 9.593658 44 H 5.798578 4.892434 7.953256 6.368213 5.533496 45 H 9.240342 9.540991 2.745890 10.611616 10.883470 46 H 7.391786 6.661208 2.670874 8.643288 8.014868 47 H 11.250942 11.180291 4.655777 12.619530 12.558982 48 H 9.811062 8.868322 4.630101 11.037136 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823422 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632890 7.946837 0.000000 26 C 8.830273 3.025628 11.106186 1.403779 9.024827 27 C 8.032824 3.778118 9.783936 1.403215 7.807762 28 C 9.876329 4.409611 12.213753 2.425954 9.857758 29 C 9.167398 4.960031 11.019370 2.426836 8.751908 30 C 10.034460 5.219198 12.180149 2.803776 9.737838 31 C 11.263315 6.624126 13.451891 4.232350 10.817642 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824898 6.132039 4.663788 3.871284 34 H 2.646807 4.614915 5.108097 6.065306 4.137732 35 H 6.410597 4.871279 5.727700 4.901451 6.527716 36 H 6.153624 5.781507 4.316247 6.398546 6.582296 37 H 7.009709 4.634060 5.932963 5.355654 7.593195 38 H 3.677148 5.671171 5.124532 5.635069 3.138956 39 H 4.687796 7.285975 3.372928 7.434837 4.276839 40 H 5.058137 8.515192 2.162733 9.989962 6.336341 41 H 5.779370 9.439991 2.145523 9.850646 5.539571 42 H 1.081145 6.945175 5.175751 8.213062 3.150613 43 H 7.615007 1.080595 9.826189 2.948846 8.471497 44 H 3.136743 8.480611 6.223377 8.508395 1.081491 45 H 8.948887 2.727889 11.342892 2.165832 9.369496 46 H 7.466659 4.044490 8.888276 2.147339 7.141127 47 H 10.706423 5.068263 13.198819 3.408811 10.746646 48 H 9.522027 5.902193 11.179442 3.409985 8.886718 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141260 8.078490 7.520829 8.394508 33 H 5.709026 5.019890 6.821942 6.254558 7.062813 34 H 7.066335 6.557731 8.293687 7.863579 8.651892 35 H 6.254984 4.669783 7.192691 5.859589 7.028235 36 H 7.706552 6.350947 8.763819 7.593402 8.719443 37 H 6.541193 5.516478 7.632873 6.771328 7.738050 38 H 6.935137 5.328732 7.797759 6.404031 7.570788 39 H 8.812855 7.053850 9.703380 8.130873 9.404693 40 H 11.149488 10.261820 12.389686 11.593933 12.599079 41 H 11.223925 9.516632 12.161605 10.598247 11.881835 42 H 9.152621 8.580167 10.278474 9.770453 10.565487 43 H 2.917213 4.325200 4.254248 5.325423 5.300693 44 H 9.583819 8.221528 10.304628 9.045185 10.061229 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382584 3.251911 0.000000 34 H 10.015056 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045696 2.473871 4.854809 4.877635 1.774132 38 H 8.740642 4.034336 2.600976 3.460924 3.492644 39 H 10.555168 4.319271 4.530194 4.581160 3.546191 40 H 13.957914 4.494147 6.149627 4.650796 6.438281 41 H 13.028262 5.806232 6.602098 6.116077 5.556459 42 H 11.840167 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667253 5.397768 5.926848 44 H 11.044476 6.969114 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868316 7.052353 6.736050 46 H 4.596569 5.573803 4.582362 6.085403 3.783627 47 H 2.676179 8.956406 7.685823 9.113627 8.221446 48 H 2.676178 8.048918 6.775357 8.409844 6.060313 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171338 4.712107 2.412166 0.000000 40 H 4.931368 6.132857 6.056486 4.951066 0.000000 41 H 4.521574 6.288668 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592371 6.667630 8.347282 9.354833 44 H 7.266328 8.338926 3.662990 4.661167 7.154567 45 H 8.031572 6.781785 7.433673 9.307558 11.178287 46 H 5.501282 4.870183 4.465289 6.052554 9.516686 47 H 9.757900 8.562236 8.810789 10.753831 13.285727 48 H 7.826664 7.162468 6.520220 8.117437 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610406 0.000000 44 H 5.807188 4.167815 9.291425 0.000000 45 H 11.654941 9.149070 2.249733 10.010231 0.000000 46 H 8.508117 8.074542 4.798809 7.531671 4.298448 47 H 13.207338 11.061502 4.700638 11.199070 2.451514 48 H 10.550385 10.211739 6.348172 9.065181 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115863491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 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 0.000000480 -0.000003135 -0.000002184 2 9 0.000000283 -0.000002309 -0.000000810 3 9 -0.000000255 0.000001406 -0.000000232 4 8 -0.000000208 0.000001483 0.000000607 5 7 -0.000000105 -0.000000904 0.000003036 6 7 -0.000000014 -0.000000220 -0.000001389 7 7 -0.000000240 0.000000273 0.000003863 8 7 -0.000000112 -0.000001088 0.000005356 9 7 -0.000000356 0.000002434 0.000000003 10 6 -0.000000090 0.000000016 0.000000150 11 6 0.000000081 -0.000000321 -0.000001662 12 6 0.000000098 -0.000001319 0.000001319 13 6 -0.000000164 0.000000389 -0.000000066 14 6 -0.000000019 0.000001096 -0.000002861 15 6 0.000000180 -0.000001109 -0.000001631 16 6 0.000000206 -0.000000742 -0.000000489 17 6 -0.000000126 0.000001966 0.000000519 18 6 0.000000211 -0.000001216 -0.000001432 19 6 0.000000128 -0.000000485 -0.000000430 20 6 -0.000000285 0.000002362 0.000000222 21 6 0.000000239 -0.000002110 0.000003837 22 6 0.000000392 -0.000002843 -0.000001795 23 6 -0.000000106 0.000001095 -0.000000108 24 6 0.000000096 -0.000000440 -0.000001203 25 6 -0.000000150 0.000000306 0.000004962 26 6 0.000000249 -0.000001354 -0.000001258 27 6 -0.000000081 0.000001250 -0.000000828 28 6 0.000000119 -0.000000609 -0.000001003 29 6 -0.000000225 0.000001958 -0.000000420 30 6 -0.000000166 0.000001056 -0.000000582 31 6 -0.000000099 0.000001837 -0.000000315 32 1 0.000000281 -0.000001350 -0.000002148 33 1 0.000000106 -0.000001496 0.000001441 34 1 0.000000296 -0.000002482 0.000000841 35 1 -0.000000160 0.000002063 -0.000002445 36 1 -0.000000060 0.000001578 -0.000002905 37 1 0.000000072 0.000000717 -0.000004110 38 1 -0.000000233 0.000001542 0.000001773 39 1 -0.000000393 0.000002934 0.000000645 40 1 0.000000193 -0.000001455 -0.000000819 41 1 -0.000000468 0.000003571 0.000000510 42 1 0.000000255 -0.000002991 0.000003397 43 1 0.000000542 -0.000003813 -0.000002004 44 1 -0.000000388 0.000001224 0.000006064 45 1 0.000000395 -0.000002641 -0.000001586 46 1 -0.000000213 0.000001924 -0.000000638 47 1 0.000000205 -0.000001323 -0.000001082 48 1 -0.000000393 0.000003272 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001646 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 0.000000035 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -5.91D-12 DEPred=-2.71D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.45053123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018964D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 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2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.405123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714705 2.562754 2 9 0 -3.569171 -1.142487 1.732038 3 9 0 -7.010391 -1.112117 -1.438007 4 8 0 -0.873535 0.290029 -1.258596 5 7 0 -2.130528 2.040722 0.730521 6 7 0 1.550228 -1.017791 0.229946 7 7 0 -1.823177 2.743048 -0.382432 8 7 0 -3.484536 3.761620 0.750802 9 7 0 8.660727 0.930197 -1.670586 10 6 0 -1.561267 -0.209908 -0.138850 11 6 0 -0.886747 -1.562362 0.256227 12 6 0 -1.438011 0.801597 1.025484 13 6 0 -3.038200 -0.457649 -0.476212 14 6 0 -0.805347 -2.513861 -0.940631 15 6 0 0.478385 -1.383448 0.866273 16 6 0 -3.968977 -0.907357 0.461957 17 6 0 -3.519367 -0.242671 -1.770083 18 6 0 2.652126 -0.968661 1.055303 19 6 0 -5.304186 -1.134709 0.170936 20 6 0 -4.851026 -0.456762 -2.113528 21 6 0 -3.121935 2.659750 1.390033 22 6 0 2.404188 -1.316206 2.361074 23 6 0 -5.722450 -0.899756 -1.130590 24 6 0 3.948807 -0.565558 0.491512 25 6 0 -2.665462 3.762668 -0.326788 26 6 0 5.113887 -0.523127 1.273421 27 6 0 4.033601 -0.211578 -0.863672 28 6 0 6.325798 -0.139722 0.723533 29 6 0 5.240566 0.173460 -1.425451 30 6 0 6.396661 0.211834 -0.633135 31 6 0 7.644493 0.607747 -1.204970 32 1 0 -1.527099 -2.012029 1.021022 33 1 0 -0.379999 1.026574 1.182281 34 1 0 -1.859173 0.401384 1.947524 35 1 0 -0.152180 -2.100730 -1.710637 36 1 0 -1.796871 -2.678103 -1.370165 37 1 0 -0.404003 -3.479875 -0.623398 38 1 0 -1.072139 1.245306 -1.315354 39 1 0 -2.815614 0.095391 -2.522221 40 1 0 -5.989097 -1.482370 0.935052 41 1 0 -5.210915 -0.286385 -3.121915 42 1 0 -3.535336 2.283140 2.315310 43 1 0 3.087301 -1.361201 3.197146 44 1 0 -2.679747 4.528938 -1.089839 45 1 0 5.081132 -0.792790 2.323733 46 1 0 3.135040 -0.242801 -1.469273 47 1 0 7.219534 -0.111129 1.337580 48 1 0 5.294132 0.445259 -2.474352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611109 4.273459 6.297555 0.000000 5 N 5.076046 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336673 8.722107 3.130619 4.811761 7 N 5.930810 4.755719 6.548567 2.772505 1.351440 8 N 7.156612 5.002025 6.401238 4.786121 2.189804 9 N 9.352698 12.862515 15.805349 9.564607 11.110795 10 C 3.861587 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090261 6.369628 2.392952 3.841115 12 C 3.672713 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916127 4.081979 6.380817 2.822685 5.029222 15 C 1.749959 4.146121 7.839967 3.023786 4.306947 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260409 9.980050 4.400990 5.660004 19 C 6.536682 2.333962 2.345280 4.868686 4.524224 20 C 7.405271 4.111173 2.355563 4.136307 4.661239 21 C 5.959399 3.843696 6.111046 4.205486 1.342028 22 C 1.711999 6.008901 10.154258 5.140570 5.872931 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641449 11.141175 5.200950 6.618771 25 C 7.072943 5.395924 6.623952 4.017274 2.090252 26 C 4.702434 8.717192 12.437719 6.551455 7.703870 27 C 4.977162 8.087426 11.095521 4.948491 6.753576 28 C 6.077531 9.996651 13.545173 7.479566 8.732916 29 C 6.294672 9.450552 12.318231 6.117488 7.903664 30 C 6.767082 10.331798 13.496285 7.297470 8.827080 31 C 8.191656 11.723293 14.757298 8.524120 10.067302 32 H 2.767172 2.330602 6.076442 3.305038 4.107713 33 H 3.271169 3.895880 7.443252 2.596913 2.072905 34 H 3.416404 2.313885 6.347247 3.356053 2.059650 35 H 4.384915 4.944297 6.934460 2.537799 5.198533 36 H 4.784355 3.888809 5.444052 3.110435 5.176052 37 H 3.821325 4.585821 7.064999 3.851768 5.940621 38 H 5.208354 4.606877 6.390252 0.977354 2.436899 39 H 6.469741 4.494320 4.497749 2.325147 3.851492 40 H 6.938205 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755741 5.453941 42 H 5.866919 3.475092 6.139312 4.881647 2.131621 43 H 2.446120 6.819311 11.113508 6.186147 6.699482 44 H 8.006110 6.396806 7.120197 4.610773 3.131545 45 H 4.433170 8.677565 12.667185 7.033039 7.910446 46 H 4.909698 7.483601 10.182655 4.049317 6.146526 47 H 6.775566 10.845066 14.532605 8.508749 9.613669 48 H 7.118541 9.938451 12.445912 6.288265 8.242711 6 7 8 9 10 6 N 0.000000 7 N 5.089084 0.000000 8 N 6.961531 2.254289 0.000000 9 N 7.613533 10.717183 12.703837 0.000000 10 C 3.235752 2.974539 4.501498 10.398809 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587844 2.428952 3.609079 10.453221 1.547258 13 C 4.676119 3.424842 4.416675 11.841349 1.535096 14 C 3.026088 5.383554 7.029983 10.099551 2.553911 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525183 4.317743 4.702921 12.939620 2.577687 17 C 5.504700 3.703668 4.731852 12.236839 2.548754 18 C 1.377609 5.989340 7.754153 6.865815 4.444591 19 C 6.855665 5.240290 5.255607 14.236356 3.867901 20 C 6.839786 4.733218 5.278866 13.589971 3.844841 21 C 6.057988 2.198941 1.324467 12.295929 3.606675 22 C 2.315168 6.471088 7.940678 7.774631 4.816467 23 C 7.399786 5.388329 5.502392 14.509173 4.332998 24 C 2.454814 6.710175 8.605015 5.395752 5.557406 25 C 6.398030 1.323694 1.353544 11.752074 4.127460 26 C 3.746091 7.844272 9.621074 4.833157 6.830103 27 C 2.830746 6.577481 8.655357 4.833741 5.641624 28 C 4.880645 8.714316 10.557645 3.511186 7.934383 29 C 4.216398 7.588619 9.681858 3.511445 6.933055 30 C 5.073934 8.604396 10.590294 2.591977 7.984411 31 C 6.468495 9.740269 11.731464 1.163402 9.303289 32 H 3.329302 4.966699 6.102426 10.940441 2.143387 33 H 2.968526 2.734478 4.159905 9.480657 2.160942 34 H 4.072855 3.303541 3.919839 11.137264 2.194398 35 H 2.799431 5.293255 7.178470 9.319628 2.833946 36 H 4.064488 5.510462 6.986899 11.066681 2.768326 37 H 3.257158 6.387245 7.988577 10.134825 3.502389 38 H 3.792937 1.917715 4.052220 9.744443 1.934181 39 H 5.279600 3.545945 4.959977 11.538137 2.710545 40 H 7.586463 6.078224 5.814310 15.074056 4.730549 41 H 7.581753 5.306505 5.862138 14.000317 4.714281 42 H 6.411540 3.228129 2.153178 12.902007 4.016857 43 H 3.359286 7.332873 8.684293 7.746509 5.836397 44 H 7.099347 2.103221 2.150446 11.911950 4.961052 45 H 4.111186 8.215531 9.827891 5.633539 7.108132 46 H 2.449406 5.889010 8.048783 5.652403 4.881231 47 H 5.847214 9.637188 11.398228 3.494347 8.904610 48 H 4.844643 7.766084 9.922947 3.495020 7.271886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815319 4.491008 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456896 5.914937 4.280831 2.221020 19 C 4.438911 4.407589 2.451918 4.834997 5.829536 20 C 4.749063 4.804741 2.442773 4.687735 6.175806 21 C 4.909971 2.534015 3.634290 6.129015 5.439125 22 C 3.914234 4.585998 6.197330 4.757809 2.438784 23 C 5.074084 5.089172 2.798011 5.178737 6.532363 24 C 4.942829 5.583193 7.054531 5.333751 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689076 8.337987 6.625887 4.732209 27 C 5.223851 5.876561 7.086681 5.359277 4.123779 28 C 7.366348 7.826492 9.445894 7.698000 5.979922 29 C 6.586736 7.141780 8.356873 6.633989 5.509477 30 C 7.548959 8.030001 9.459886 7.706678 6.310241 31 C 8.923370 9.354377 10.760395 9.011887 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149982 2.577768 34 H 2.768103 1.089820 2.828876 4.236819 3.133513 35 H 2.167484 4.190850 3.542969 1.090969 2.748194 36 H 2.172177 4.239838 2.696380 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787206 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147929 5.092844 3.427755 5.608335 6.468603 41 H 5.633683 5.711342 3.427793 5.397099 7.034011 42 H 5.103208 2.873568 3.943560 6.408214 5.626147 43 H 4.947982 5.465552 7.199426 5.796769 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362579 6.835696 8.595090 6.947575 4.863985 46 H 4.570927 5.312944 6.256295 4.578628 3.716675 47 H 8.305853 8.711117 10.422621 8.681133 6.876337 48 H 7.049105 7.595892 8.616007 6.950708 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647918 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781939 4.309099 6.827678 4.543824 4.997734 22 C 6.662659 7.301195 1.373789 8.015527 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925213 7.809782 1.470284 9.276022 9.177969 25 C 4.912270 4.342233 7.250682 5.585238 5.076683 26 C 9.127131 9.158311 2.511244 10.494082 10.524986 27 C 8.141416 7.607226 2.482763 9.440172 8.975458 28 C 10.326668 10.156574 3.780619 11.685542 11.535632 29 C 9.462883 8.776581 3.762792 10.744838 10.134636 30 C 10.483237 9.991339 4.273867 11.805487 11.364376 31 C 11.829914 11.210457 5.702423 13.137639 12.573649 32 H 2.737812 3.858760 4.307634 3.969725 4.826256 33 H 4.140015 4.492557 3.631923 5.471890 5.749150 34 H 2.893265 4.122094 4.798426 4.169408 5.116614 35 H 4.551070 3.846280 4.098309 5.569262 4.994407 36 H 3.348172 3.009694 5.347771 4.130172 3.849001 37 H 4.528231 4.636796 4.296994 5.490224 5.579938 38 H 4.022992 2.899962 4.938807 5.077770 4.220675 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715135 4.803167 7.102571 4.405548 5.371471 43 H 7.581444 8.341016 2.220576 8.923357 9.593659 44 H 5.798577 4.892437 7.953244 6.368212 5.533497 45 H 9.240336 9.540993 2.745891 10.611610 10.883472 46 H 7.391776 6.661203 2.670873 8.643282 8.014867 47 H 11.250932 11.180289 4.655777 12.619522 12.558981 48 H 9.811049 8.868315 4.630101 11.037128 10.191569 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078021 8.854794 0.000000 24 C 7.823385 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632891 7.946805 0.000000 26 C 8.830237 3.025629 11.106184 1.403779 9.024798 27 C 8.032771 3.778118 9.783934 1.403216 7.807709 28 C 9.876281 4.409612 12.213750 2.425954 9.857717 29 C 9.167334 4.960032 11.019367 2.426836 8.751844 30 C 10.034400 5.219199 12.180145 2.803776 9.737780 31 C 11.263247 6.624127 13.451887 4.232350 10.817574 32 H 4.950272 4.211286 4.844331 5.688428 6.038177 33 H 3.198225 3.824901 6.132039 4.663754 3.871284 34 H 2.646807 4.614909 5.108097 6.065276 4.137732 35 H 6.410599 4.871276 5.727713 4.901460 6.527715 36 H 6.153630 5.781505 4.316258 6.398554 6.582296 37 H 7.009712 4.634056 5.932970 5.355673 7.593195 38 H 3.677149 5.671183 5.124531 5.635059 3.138957 39 H 4.687804 7.285980 3.372928 7.434839 4.276844 40 H 5.058140 8.515185 2.162733 9.989955 6.336340 41 H 5.779378 9.439994 2.145523 9.850649 5.539575 42 H 1.081145 6.945166 5.175762 8.213021 3.150613 43 H 7.615006 1.080595 9.826186 2.948847 8.471507 44 H 3.136743 8.480619 6.223377 8.508365 1.081491 45 H 8.948863 2.727891 11.342890 2.165832 9.369481 46 H 7.466604 4.044490 8.888275 2.147339 7.141070 47 H 10.706377 5.068264 13.198815 3.408811 10.746608 48 H 9.521955 5.902193 11.179438 3.409985 8.886641 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708998 5.019841 6.821906 6.254504 7.062765 34 H 7.066308 6.557693 8.293654 7.863537 8.651851 35 H 6.254990 4.669798 7.192700 5.859606 7.028249 36 H 7.706559 6.350959 8.763829 7.593417 8.719456 37 H 6.541208 5.516506 7.632894 6.771360 7.738078 38 H 6.935131 5.328707 7.797746 6.404001 7.570764 39 H 8.812858 7.053848 9.703382 8.130870 9.404692 40 H 11.149479 10.261812 12.389676 11.593924 12.599069 41 H 11.223928 9.516635 12.161608 10.598250 11.881838 42 H 9.152581 8.580114 10.278423 9.770390 10.565425 43 H 2.917214 4.325201 4.254249 5.325424 5.300694 44 H 9.583793 8.221477 10.304588 9.045119 10.061170 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382532 3.251915 0.000000 34 H 10.015012 2.606384 1.778881 0.000000 35 H 8.269200 3.059450 4.266252 4.749373 0.000000 36 H 9.998172 2.496840 4.716687 4.527050 1.776031 37 H 9.045727 2.473871 4.854806 4.877636 1.774132 38 H 8.740615 4.034337 2.600977 3.460924 3.492640 39 H 10.555165 4.319266 4.530195 4.581161 3.546195 40 H 13.957903 4.494146 6.149626 4.650795 6.438294 41 H 13.028264 5.806227 6.602099 6.116078 5.556469 42 H 11.840097 4.914943 3.580345 2.546723 6.846336 43 H 6.635012 5.143130 4.667260 5.397765 5.926844 44 H 11.044407 6.969116 4.766332 5.189954 7.122253 45 H 4.580836 6.844876 5.868300 7.052334 6.736053 46 H 4.596569 5.573804 4.582308 6.085363 3.783646 47 H 2.676179 8.956407 7.685791 9.113595 8.221454 48 H 2.676178 8.048920 6.775297 8.409797 6.060334 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990160 4.822090 0.000000 39 H 3.171331 4.712104 2.412165 0.000000 40 H 4.931385 6.132867 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300573 42 H 6.420196 7.187043 4.508454 5.357794 4.701607 43 H 6.815402 5.592365 6.667644 8.347289 9.354825 44 H 7.266326 8.338925 3.662990 4.661171 7.154565 45 H 8.031576 6.781793 7.433676 9.307564 11.178279 46 H 5.501297 4.870214 4.465256 6.052550 9.516679 47 H 9.757909 8.562255 8.810779 10.753833 13.285716 48 H 7.826681 7.162504 6.520182 8.117431 11.943661 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485521 7.610399 0.000000 44 H 5.807191 4.167815 9.291438 0.000000 45 H 11.654945 9.149041 2.249734 10.010220 0.000000 46 H 8.508119 8.074489 4.798809 7.531614 4.298448 47 H 13.207341 11.061452 4.700640 11.199033 2.451514 48 H 10.550387 10.211669 6.348173 9.065101 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623013 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3122791629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3084 356. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003144 -0.000001985 2 9 0.000000343 -0.000002339 -0.000000716 3 9 -0.000000095 0.000001419 -0.000000207 4 8 -0.000000181 0.000001497 0.000000612 5 7 -0.000000086 -0.000001097 0.000003031 6 7 0.000000173 -0.000000255 -0.000001405 7 7 -0.000000033 0.000000433 0.000003590 8 7 -0.000000025 -0.000001270 0.000005281 9 7 -0.000000229 0.000002441 -0.000000053 10 6 0.000000007 0.000000145 -0.000000006 11 6 0.000000125 -0.000000471 -0.000001699 12 6 0.000000142 -0.000001406 0.000001284 13 6 0.000000003 0.000000419 0.000000145 14 6 -0.000000037 0.000001099 -0.000002848 15 6 0.000000209 -0.000001004 -0.000001681 16 6 0.000000044 -0.000000779 -0.000000465 17 6 -0.000000324 0.000002007 0.000000232 18 6 0.000000156 -0.000001191 -0.000001475 19 6 0.000000073 -0.000000485 -0.000000528 20 6 -0.000000278 0.000002347 0.000000284 21 6 -0.000000028 -0.000001677 0.000003829 22 6 0.000000389 -0.000002796 -0.000001881 23 6 -0.000000169 0.000001068 -0.000000109 24 6 0.000000061 -0.000000434 -0.000001207 25 6 -0.000000315 0.000000301 0.000005224 26 6 0.000000231 -0.000001343 -0.000001245 27 6 -0.000000111 0.000001220 -0.000000708 28 6 0.000000177 -0.000000572 -0.000001124 29 6 -0.000000128 0.000001983 -0.000000404 30 6 -0.000000063 0.000001051 -0.000000600 31 6 -0.000000425 0.000001762 -0.000000173 32 1 0.000000214 -0.000001354 -0.000002120 33 1 0.000000161 -0.000001498 0.000001430 34 1 0.000000250 -0.000002526 0.000000914 35 1 -0.000000153 0.000002077 -0.000002441 36 1 -0.000000087 0.000001573 -0.000002915 37 1 0.000000069 0.000000725 -0.000004096 38 1 -0.000000276 0.000001537 0.000001846 39 1 -0.000000380 0.000002961 0.000000650 40 1 0.000000219 -0.000001460 -0.000000831 41 1 -0.000000445 0.000003570 0.000000550 42 1 0.000000250 -0.000003057 0.000003404 43 1 0.000000535 -0.000003807 -0.000002031 44 1 -0.000000358 0.000001148 0.000006106 45 1 0.000000345 -0.000002646 -0.000001617 46 1 -0.000000213 0.000001924 -0.000000650 47 1 0.000000182 -0.000001334 -0.000001094 48 1 -0.000000394 0.000003241 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000041 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= -6.50D-11 DEPred=-4.41D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.26583244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08674 0.91326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 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1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20557 -0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 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2.11088 A73 2.07393 0.00000 0.00000 -0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D5 -2.80453 0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 0.00000 -0.72527 D7 1.39720 0.00000 0.00000 -0.00000 0.00000 1.39720 D8 3.11389 -0.00000 -0.00000 0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 -0.00000 0.00000 -0.00000 -0.98137 D11 1.10575 -0.00000 -0.00000 0.00000 -0.00000 1.10575 D12 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D13 2.12749 -0.00000 -0.00000 0.00000 -0.00000 2.12749 D14 -2.06857 -0.00000 -0.00000 0.00000 -0.00000 -2.06857 D15 -0.01073 -0.00000 -0.00000 0.00000 -0.00000 -0.01073 D16 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 -0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 -0.00000 0.00000 0.03308 D20 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 -0.00000 0.00000 0.00000 0.00541 D23 -3.13694 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D24 0.00592 -0.00000 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0.00000 -0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 -0.00000 0.00000 1.12361 D44 -0.97642 0.00000 0.00000 -0.00000 0.00000 -0.97642 D45 -0.96844 -0.00000 0.00000 -0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 -0.00000 0.00000 -3.05307 D47 1.13009 -0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09924 -0.00000 -0.00000 0.00000 -0.00000 -3.09924 D49 0.04735 -0.00000 -0.00000 0.00000 -0.00000 0.04735 D50 1.12373 -0.00000 -0.00000 0.00000 -0.00000 1.12373 D51 -2.01285 -0.00000 -0.00000 0.00000 -0.00000 -2.01285 D52 -0.98911 -0.00000 -0.00000 0.00000 -0.00000 -0.98911 D53 2.15749 0.00000 -0.00000 0.00000 -0.00000 2.15749 D54 1.12784 0.00000 -0.00000 0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 -0.00000 0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 0.00000 -0.00000 -3.06328 D57 -1.07245 -0.00000 -0.00000 0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 -0.00000 0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 -0.00000 0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 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-0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 -0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 0.00000 0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.885956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714695 2.562754 2 9 0 -3.569172 -1.142493 1.732035 3 9 0 -7.010388 -1.112121 -1.438014 4 8 0 -0.873535 0.290037 -1.258592 5 7 0 -2.130534 2.040722 0.730528 6 7 0 1.550230 -1.017789 0.229945 7 7 0 -1.823183 2.743052 -0.382421 8 7 0 -3.484547 3.761617 0.750811 9 7 0 8.660734 0.930177 -1.670591 10 6 0 -1.561268 -0.209905 -0.138848 11 6 0 -0.886746 -1.562359 0.256226 12 6 0 -1.438015 0.801597 1.025489 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805344 -2.513854 -0.940634 15 6 0 0.478386 -1.383444 0.866272 16 6 0 -3.968977 -0.907361 0.461954 17 6 0 -3.519366 -0.242666 -1.770084 18 6 0 2.652127 -0.968657 1.055302 19 6 0 -5.304185 -1.134714 0.170930 20 6 0 -4.851024 -0.456759 -2.113531 21 6 0 -3.121945 2.659745 1.390040 22 6 0 2.404188 -1.316197 2.361073 23 6 0 -5.722448 -0.899758 -1.130595 24 6 0 3.948809 -0.565557 0.491510 25 6 0 -2.665471 3.762669 -0.326776 26 6 0 5.113886 -0.523111 1.273424 27 6 0 4.033608 -0.211597 -0.863678 28 6 0 6.325798 -0.139711 0.723535 29 6 0 5.240574 0.173435 -1.425459 30 6 0 6.396666 0.211825 -0.633139 31 6 0 7.644499 0.607733 -1.204974 32 1 0 -1.527097 -2.012028 1.021020 33 1 0 -0.380003 1.026576 1.182288 34 1 0 -1.859177 0.401381 1.947527 35 1 0 -0.152179 -2.100722 -1.710640 36 1 0 -1.796868 -2.678098 -1.370168 37 1 0 -0.403999 -3.479869 -0.623403 38 1 0 -1.072141 1.245314 -1.315347 39 1 0 -2.815613 0.095399 -2.522220 40 1 0 -5.989096 -1.482379 0.935044 41 1 0 -5.210912 -0.286379 -3.121917 42 1 0 -3.535347 2.283131 2.315315 43 1 0 3.087301 -1.361191 3.197146 44 1 0 -2.679756 4.528942 -1.089825 45 1 0 5.081127 -0.792757 2.323739 46 1 0 3.135050 -0.242831 -1.469283 47 1 0 7.219531 -0.111107 1.337585 48 1 0 5.294144 0.445219 -2.474363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611105 4.273459 6.297555 0.000000 5 N 5.076040 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130620 4.811766 7 N 5.930804 4.755719 6.548567 2.772506 1.351440 8 N 7.156606 5.002025 6.401237 4.786121 2.189804 9 N 9.352698 12.862520 15.805352 9.564612 11.110812 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081977 6.380816 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260411 9.980050 4.400989 5.660007 19 C 6.536682 2.333962 2.345280 4.868686 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959393 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140568 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200952 6.618779 25 C 7.072936 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717193 12.437719 6.551452 7.703869 27 C 4.977163 8.087432 11.095524 4.948499 6.753598 28 C 6.077531 9.996653 13.545173 7.479565 8.732920 29 C 6.294672 9.450559 12.318234 6.117497 7.903687 30 C 6.767082 10.331803 13.496286 7.297474 8.827094 31 C 8.191656 11.723298 14.757300 8.524125 10.067318 32 H 2.767172 2.330601 6.076443 3.305038 4.107712 33 H 3.271162 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944295 6.934457 2.537800 5.198533 36 H 4.784357 3.888805 5.444050 3.110437 5.176052 37 H 3.821329 4.585819 7.064998 3.851768 5.940621 38 H 5.208349 4.606878 6.390252 0.977354 2.436899 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755741 5.453940 42 H 5.866914 3.475091 6.139310 4.881647 2.131621 43 H 2.446120 6.819312 11.113508 6.186144 6.699479 44 H 8.006103 6.396806 7.120196 4.610773 3.131545 45 H 4.433169 8.677564 12.667183 7.033032 7.910435 46 H 4.909699 7.483610 10.182659 4.049332 6.146556 47 H 6.775566 10.845067 14.532604 8.508747 9.613668 48 H 7.118541 9.938460 12.445916 6.288278 8.242742 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961537 2.254289 0.000000 9 N 7.613533 10.717201 12.703861 0.000000 10 C 3.235754 2.974539 4.501497 10.398815 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587849 2.428952 3.609079 10.453234 1.547258 13 C 4.676120 3.424842 4.416674 11.841354 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525184 4.317744 4.702920 12.939625 2.577687 17 C 5.504701 3.703668 4.731850 12.236842 2.548755 18 C 1.377609 5.989343 7.754158 6.865815 4.444592 19 C 6.855666 5.240290 5.255606 14.236360 3.867901 20 C 6.839786 4.733218 5.278864 13.589974 3.844841 21 C 6.057994 2.198941 1.324467 12.295950 3.606675 22 C 2.315168 6.471085 7.940676 7.774631 4.816465 23 C 7.399786 5.388329 5.502391 14.509176 4.332998 24 C 2.454814 6.710182 8.605025 5.395752 5.557409 25 C 6.398035 1.323694 1.353544 11.752097 4.127460 26 C 3.746091 7.844270 9.621074 4.833157 6.830102 27 C 2.830746 6.577504 8.655383 4.833741 5.641633 28 C 4.880646 8.714318 10.557649 3.511186 7.934383 29 C 4.216399 7.588644 9.681887 3.511445 6.933064 30 C 5.073934 8.604411 10.590312 2.591977 7.984415 31 C 6.468495 9.740286 11.731485 1.163402 9.303295 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968533 2.734478 4.159905 9.480672 2.160942 34 H 4.072860 3.303541 3.919839 11.137277 2.194398 35 H 2.799429 5.293256 7.178470 9.319623 2.833946 36 H 4.064486 5.510463 6.986897 11.066677 2.768326 37 H 3.257154 6.387245 7.988577 10.134816 3.502389 38 H 3.792939 1.917715 4.052220 9.744453 1.934181 39 H 5.279600 3.545944 4.959976 11.538140 2.710545 40 H 7.586464 6.078224 5.814310 15.074060 4.730549 41 H 7.581753 5.306505 5.862135 14.000319 4.714281 42 H 6.411546 3.228129 2.153178 12.902028 4.016856 43 H 3.359286 7.332869 8.684290 7.746508 5.836396 44 H 7.099351 2.103221 2.150446 11.911973 4.961052 45 H 4.111186 8.215519 9.827878 5.633539 7.108127 46 H 2.449406 5.889043 8.048818 5.652403 4.881244 47 H 5.847215 9.637184 11.398227 3.494347 8.904608 48 H 4.844643 7.766118 9.922986 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456899 5.914938 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804740 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634288 6.129014 5.439126 22 C 3.914234 4.585997 6.197329 4.757810 2.438784 23 C 5.074084 5.089172 2.798011 5.178735 6.532363 24 C 4.942830 5.583200 7.054532 5.333749 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689076 8.337986 6.625889 4.732209 27 C 5.223852 5.876578 7.086687 5.359270 4.123779 28 C 7.366348 7.826495 9.445895 7.698000 5.979922 29 C 6.586736 7.141798 8.356879 6.633981 5.509477 30 C 7.548959 8.030012 9.459890 7.706675 6.310242 31 C 8.923370 9.354390 10.760399 9.011883 7.720623 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542968 1.090969 2.748195 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633684 5.711341 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626148 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362579 6.835688 8.595086 6.947579 4.863985 46 H 4.570927 5.312969 6.256304 4.578616 3.716675 47 H 8.305853 8.711116 10.422620 8.681135 6.876337 48 H 7.049105 7.595915 8.616016 6.950698 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827683 4.543822 4.997731 22 C 6.662660 7.301194 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925215 7.809783 1.470284 9.276023 9.177970 25 C 4.912270 4.342232 7.250685 5.585238 5.076683 26 C 9.127131 9.158309 2.511244 10.494082 10.524984 27 C 8.141422 7.607230 2.482764 9.440177 8.975462 28 C 10.326669 10.156573 3.780619 11.685542 11.535631 29 C 9.462889 8.776586 3.762792 10.744843 10.134640 30 C 10.483241 9.991341 4.273867 11.805490 11.364378 31 C 11.829918 11.210460 5.702423 13.137642 12.573651 32 H 2.737813 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631927 5.471890 5.749150 34 H 2.893265 4.122093 4.798430 4.169408 5.116614 35 H 4.551068 3.846278 4.098309 5.569259 4.994405 36 H 3.348169 3.009695 5.347770 4.130169 3.849000 37 H 4.528230 4.636796 4.296992 5.490223 5.579938 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803164 7.102576 4.405546 5.371469 43 H 7.581444 8.341015 2.220576 8.923358 9.593659 44 H 5.798577 4.892436 7.953247 6.368212 5.533497 45 H 9.240333 9.540989 2.745891 10.611608 10.883468 46 H 7.391784 6.661211 2.670874 8.643288 8.014873 47 H 11.250931 11.180287 4.655777 12.619521 12.558980 48 H 9.811057 8.868323 4.630101 11.037135 10.191574 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078019 8.854794 0.000000 24 C 7.823394 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946813 0.000000 26 C 8.830237 3.025629 11.106183 1.403779 9.024797 27 C 8.032794 3.778118 9.783937 1.403216 7.807734 28 C 9.876286 4.409611 12.213750 2.425954 9.857720 29 C 9.167360 4.960032 11.019371 2.426837 8.751871 30 C 10.034416 5.219199 12.180147 2.803776 9.737797 31 C 11.263266 6.624127 13.451889 4.232350 10.817594 32 H 4.950271 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824898 6.132039 4.663762 3.871284 34 H 2.646806 4.614909 5.108097 6.065283 4.137732 35 H 6.410598 4.871277 5.727710 4.901458 6.527716 36 H 6.153629 5.781506 4.316256 6.398553 6.582296 37 H 7.009711 4.634058 5.932969 5.355668 7.593195 38 H 3.677149 5.671179 5.124531 5.635062 3.138957 39 H 4.687802 7.285979 3.372928 7.434839 4.276843 40 H 5.058139 8.515186 2.162733 9.989957 6.336340 41 H 5.779376 9.439993 2.145523 9.850649 5.539573 42 H 1.081145 6.945166 5.175759 8.213031 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471503 44 H 3.136743 8.480616 6.223376 8.508373 1.081491 45 H 8.948852 2.727890 11.342888 2.165832 9.369468 46 H 7.466636 4.044491 8.888280 2.147339 7.141106 47 H 10.706376 5.068264 13.198814 3.408811 10.746605 48 H 9.521989 5.902193 11.179444 3.409985 8.886680 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078492 7.520830 8.394509 33 H 5.708998 5.019862 6.821910 6.254525 7.062778 34 H 7.066308 6.557708 8.293658 7.863553 8.651862 35 H 6.254992 4.669791 7.192701 5.859599 7.028246 36 H 7.706560 6.350953 8.763829 7.593411 8.719453 37 H 6.541210 5.516493 7.632893 6.771346 7.738071 38 H 6.935127 5.328721 7.797745 6.404016 7.570772 39 H 8.812855 7.053852 9.703380 8.130875 9.404694 40 H 11.149480 10.261817 12.389677 11.593928 12.599072 41 H 11.223926 9.516637 12.161607 10.598253 11.881839 42 H 9.152582 8.580136 10.278429 9.770414 10.565442 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583791 8.221502 10.304591 9.045148 10.061187 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382546 3.251914 0.000000 34 H 10.015024 2.606383 1.778881 0.000000 35 H 8.269196 3.059450 4.266254 4.749373 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045719 2.473871 4.854806 4.877636 1.774132 38 H 8.740624 4.034337 2.600977 3.460924 3.492641 39 H 10.555168 4.319267 4.530194 4.581161 3.546194 40 H 13.957906 4.494146 6.149626 4.650795 6.438291 41 H 13.028265 5.806228 6.602099 6.116078 5.556467 42 H 11.840116 4.914942 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667257 5.397764 5.926846 44 H 11.044427 6.969116 4.766332 5.189954 7.122253 45 H 4.580836 6.844876 5.868291 7.052328 6.736058 46 H 4.596569 5.573803 4.582338 6.085384 3.783633 47 H 2.676179 8.956407 7.685790 9.113595 8.221456 48 H 2.676178 8.048919 6.775324 8.409818 6.060323 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822090 0.000000 39 H 3.171333 4.712105 2.412165 0.000000 40 H 4.931382 6.132865 6.056485 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300573 42 H 6.420194 7.187042 4.508453 5.357792 4.701605 43 H 6.815403 5.592367 6.667640 8.347287 9.354826 44 H 7.266327 8.338925 3.662990 4.661171 7.154565 45 H 8.031580 6.781801 7.433666 9.307559 11.178278 46 H 5.501287 4.870194 4.465280 6.052558 9.516685 47 H 9.757911 8.562257 8.810775 10.753830 13.285716 48 H 7.826672 7.162486 6.520203 8.117439 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807190 4.167815 9.291434 0.000000 45 H 11.654942 9.149032 2.249733 10.010205 0.000000 46 H 8.508124 8.074519 4.798809 7.531651 4.298448 47 H 13.207339 11.061452 4.700639 11.199029 2.451514 48 H 10.550391 10.211701 6.348173 9.065142 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120792752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003141 -0.000002076 2 9 0.000000323 -0.000002328 -0.000000751 3 9 -0.000000148 0.000001416 -0.000000212 4 8 -0.000000206 0.000001522 0.000000610 5 7 -0.000000020 -0.000000996 0.000002861 6 7 0.000000067 -0.000000252 -0.000001393 7 7 -0.000000184 0.000000338 0.000003789 8 7 -0.000000151 -0.000001092 0.000005290 9 7 -0.000000273 0.000002443 -0.000000032 10 6 -0.000000022 0.000000126 0.000000056 11 6 0.000000151 -0.000000436 -0.000001661 12 6 0.000000103 -0.000001333 0.000001310 13 6 -0.000000049 0.000000405 0.000000053 14 6 -0.000000033 0.000001095 -0.000002853 15 6 0.000000190 -0.000001034 -0.000001667 16 6 0.000000133 -0.000000765 -0.000000452 17 6 -0.000000265 0.000001991 0.000000326 18 6 0.000000211 -0.000001181 -0.000001453 19 6 0.000000073 -0.000000488 -0.000000484 20 6 -0.000000262 0.000002354 0.000000261 21 6 0.000000135 -0.000001892 0.000003864 22 6 0.000000398 -0.000002822 -0.000001849 23 6 -0.000000156 0.000001084 -0.000000135 24 6 0.000000089 -0.000000437 -0.000001195 25 6 -0.000000154 0.000000217 0.000005118 26 6 0.000000242 -0.000001348 -0.000001254 27 6 -0.000000121 0.000001224 -0.000000729 28 6 0.000000142 -0.000000601 -0.000001049 29 6 -0.000000182 0.000001990 -0.000000431 30 6 -0.000000107 0.000001049 -0.000000573 31 6 -0.000000280 0.000001795 -0.000000240 32 1 0.000000234 -0.000001350 -0.000002135 33 1 0.000000125 -0.000001506 0.000001431 34 1 0.000000269 -0.000002514 0.000000889 35 1 -0.000000157 0.000002071 -0.000002441 36 1 -0.000000080 0.000001573 -0.000002915 37 1 0.000000068 0.000000722 -0.000004102 38 1 -0.000000254 0.000001515 0.000001824 39 1 -0.000000391 0.000002944 0.000000650 40 1 0.000000205 -0.000001457 -0.000000822 41 1 -0.000000454 0.000003566 0.000000541 42 1 0.000000222 -0.000003038 0.000003448 43 1 0.000000549 -0.000003812 -0.000002025 44 1 -0.000000384 0.000001186 0.000006092 45 1 0.000000353 -0.000002658 -0.000001624 46 1 -0.000000215 0.000001932 -0.000000651 47 1 0.000000194 -0.000001338 -0.000001096 48 1 -0.000000392 0.000003262 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 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 0.000000015 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= 1.73D-11 DEPred=-5.89D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.29368438D-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: 0.78044 0.21956 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 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.742560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714672 2.562761 2 9 0 -3.569174 -1.142500 1.732030 3 9 0 -7.010381 -1.112134 -1.438028 4 8 0 -0.873534 0.290048 -1.258584 5 7 0 -2.130547 2.040724 0.730535 6 7 0 1.550233 -1.017784 0.229946 7 7 0 -1.823193 2.743058 -0.382411 8 7 0 -3.484568 3.761612 0.750815 9 7 0 8.660743 0.930147 -1.670603 10 6 0 -1.561269 -0.209899 -0.138844 11 6 0 -0.886743 -1.562351 0.256231 12 6 0 -1.438024 0.801602 1.025495 13 6 0 -3.038199 -0.457646 -0.476213 14 6 0 -0.805339 -2.513846 -0.940630 15 6 0 0.478388 -1.383432 0.866276 16 6 0 -3.968976 -0.907366 0.461949 17 6 0 -3.519362 -0.242663 -1.770085 18 6 0 2.652130 -0.968648 1.055303 19 6 0 -5.304183 -1.134724 0.170921 20 6 0 -4.851018 -0.456761 -2.113537 21 6 0 -3.121964 2.659741 1.390043 22 6 0 2.404190 -1.316178 2.361077 23 6 0 -5.722443 -0.899766 -1.130605 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665487 3.762671 -0.326768 26 6 0 5.113892 -0.523119 1.273420 27 6 0 4.033611 -0.211596 -0.863680 28 6 0 6.325805 -0.139726 0.723528 29 6 0 5.240578 0.173428 -1.425463 30 6 0 6.396672 0.211810 -0.633146 31 6 0 7.644506 0.607709 -1.204984 32 1 0 -1.527094 -2.012022 1.021024 33 1 0 -0.380014 1.026585 1.182299 34 1 0 -1.859188 0.401382 1.947532 35 1 0 -0.152175 -2.100712 -1.710636 36 1 0 -1.796862 -2.678093 -1.370164 37 1 0 -0.403991 -3.479860 -0.623399 38 1 0 -1.072143 1.245325 -1.315337 39 1 0 -2.815608 0.095408 -2.522219 40 1 0 -5.989094 -1.482394 0.935032 41 1 0 -5.210904 -0.286379 -3.121924 42 1 0 -3.535369 2.283122 2.315315 43 1 0 3.087303 -1.361167 3.197151 44 1 0 -2.679771 4.528946 -1.089815 45 1 0 5.081134 -0.792766 2.323735 46 1 0 3.135051 -0.242824 -1.469282 47 1 0 7.219540 -0.111128 1.337575 48 1 0 5.294147 0.445212 -2.474368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611099 4.273458 6.297556 0.000000 5 N 5.076033 3.633945 6.201287 2.932838 0.000000 6 N 2.562360 5.336679 8.722107 3.130621 4.811777 7 N 5.930794 4.755721 6.548569 2.772506 1.351440 8 N 7.156599 5.002026 6.401234 4.786120 2.189804 9 N 9.352697 12.862529 15.805351 9.564618 11.110841 10 C 3.861580 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672701 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980050 4.400988 5.660017 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959387 3.843695 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141176 5.200953 6.618795 25 C 7.072927 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717202 12.437720 6.551454 7.703889 27 C 4.977163 8.087437 11.095522 4.948501 6.753614 28 C 6.077531 9.996662 13.545175 7.479569 8.732944 29 C 6.294672 9.450565 12.318232 6.117501 7.903709 30 C 6.767082 10.331811 13.496286 7.297478 8.827118 31 C 8.191656 11.723307 14.757300 8.524130 10.067345 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596913 2.072905 34 H 3.416395 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944290 6.934449 2.537802 5.198534 36 H 4.784360 3.888797 5.444043 3.110441 5.176052 37 H 3.821336 4.585814 7.064994 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325148 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453938 42 H 5.866910 3.475090 6.139304 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186138 6.699479 44 H 8.006094 6.396808 7.120198 4.610773 3.131544 45 H 4.433169 8.677573 12.667186 7.033033 7.910455 46 H 4.909699 7.483613 10.182655 4.049333 6.146569 47 H 6.775566 10.845077 14.532606 8.508750 9.613693 48 H 7.118541 9.938465 12.445913 6.288282 8.242763 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717229 12.703899 0.000000 10 C 3.235758 2.974539 4.501497 10.398823 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587860 2.428952 3.609079 10.453256 1.547258 13 C 4.676122 3.424843 4.416671 11.841358 1.535096 14 C 3.026082 5.383556 7.029981 10.099538 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702919 12.939630 2.577686 17 C 5.504701 3.703668 4.731846 12.236843 2.548755 18 C 1.377609 5.989349 7.754169 6.865815 4.444594 19 C 6.855667 5.240292 5.255605 14.236364 3.867901 20 C 6.839785 4.733218 5.278860 13.589973 3.844841 21 C 6.058006 2.198941 1.324467 12.295984 3.606674 22 C 2.315168 6.471082 7.940679 7.774630 4.816464 23 C 7.399786 5.388331 5.502388 14.509176 4.332998 24 C 2.454814 6.710195 8.605044 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752130 4.127460 26 C 3.746091 7.844287 9.621099 4.833156 6.830108 27 C 2.830747 6.577519 8.655402 4.833741 5.641637 28 C 4.880646 8.714340 10.557680 3.511186 7.934390 29 C 4.216399 7.588664 9.681912 3.511445 6.933069 30 C 5.073934 8.604433 10.590342 2.591977 7.984422 31 C 6.468495 9.740312 11.731520 1.163402 9.303302 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968547 2.734477 4.159905 9.480698 2.160943 34 H 4.072871 3.303541 3.919839 11.137299 2.194398 35 H 2.799425 5.293259 7.178469 9.319615 2.833946 36 H 4.064483 5.510465 6.986895 11.066669 2.768327 37 H 3.257147 6.387247 7.988575 10.134801 3.502390 38 H 3.792943 1.917715 4.052220 9.744466 1.934181 39 H 5.279600 3.545944 4.959971 11.538140 2.710545 40 H 7.586465 6.078227 5.814309 15.074064 4.730549 41 H 7.581751 5.306506 5.862131 14.000316 4.714281 42 H 6.411559 3.228129 2.153178 12.902063 4.016854 43 H 3.359286 7.332864 8.684291 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912007 4.961052 45 H 4.111186 8.215535 9.827903 5.633539 7.108132 46 H 2.449406 5.889055 8.048832 5.652403 4.881247 47 H 5.847215 9.637207 11.398260 3.494347 8.904616 48 H 4.844643 7.766139 9.923011 3.495020 7.271903 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757811 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942829 5.583214 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689092 8.337991 6.625882 4.732209 27 C 5.223852 5.876592 7.086689 5.359265 4.123779 28 C 7.366348 7.826514 9.445900 7.697993 5.979922 29 C 6.586736 7.141815 8.356882 6.633975 5.509477 30 C 7.548959 8.030031 9.459894 7.706667 6.310241 31 C 8.923370 9.354410 10.760403 9.011875 7.720622 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577771 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626152 43 H 4.947982 5.465550 7.199425 5.796772 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835704 8.595090 6.947573 4.863984 46 H 4.570927 5.312980 6.256305 4.578612 3.716675 47 H 8.305853 8.711136 10.422625 8.681127 6.876337 48 H 7.049105 7.595932 8.616018 6.950692 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827695 4.543821 4.997728 22 C 6.662662 7.301193 1.373789 8.015531 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177969 25 C 4.912271 4.342231 7.250693 5.585239 5.076682 26 C 9.127137 9.158311 2.511244 10.494087 10.524985 27 C 8.141424 7.607229 2.482763 9.440178 8.975459 28 C 10.326675 10.156575 3.780619 11.685547 11.535632 29 C 9.462892 8.776585 3.762792 10.744845 10.134638 30 C 10.483246 9.991342 4.273867 11.805494 11.364377 31 C 11.829924 11.210461 5.702423 13.137646 12.573650 32 H 2.737813 3.858764 4.307634 3.969727 4.826259 33 H 4.140014 4.492557 3.631938 5.471890 5.749149 34 H 2.893265 4.122093 4.798441 4.169407 5.116613 35 H 4.551063 3.846275 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803159 7.102590 4.405542 5.371463 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953253 6.368214 5.533497 45 H 9.240340 9.540991 2.745890 10.611614 10.883470 46 H 7.391784 6.661208 2.670874 8.643288 8.014869 47 H 11.250939 11.180290 4.655777 12.619528 12.558981 48 H 9.811059 8.868322 4.630101 11.037135 10.191571 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078016 8.854796 0.000000 24 C 7.823413 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632891 7.946829 0.000000 26 C 8.830262 3.025628 11.106185 1.403779 9.024817 27 C 8.032813 3.778118 9.783936 1.403216 7.807751 28 C 9.876315 4.409611 12.213752 2.425955 9.857746 29 C 9.167384 4.960032 11.019370 2.426836 8.751895 30 C 10.034445 5.219198 12.180148 2.803776 9.737824 31 C 11.263298 6.624126 13.451890 4.232350 10.817625 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824899 6.132039 4.663780 3.871284 34 H 2.646806 4.614914 5.108096 6.065299 4.137732 35 H 6.410598 4.871278 5.727703 4.901453 6.527717 36 H 6.153625 5.781506 4.316250 6.398548 6.582296 37 H 7.009710 4.634059 5.932965 5.355659 7.593195 38 H 3.677148 5.671174 5.124532 5.635067 3.138957 39 H 4.687798 7.285977 3.372928 7.434838 4.276840 40 H 5.058138 8.515190 2.162733 9.989960 6.336341 41 H 5.779372 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945173 5.175754 8.213052 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471500 44 H 3.136743 8.480613 6.223378 8.508388 1.081491 45 H 8.948877 2.727890 11.342891 2.165832 9.369488 46 H 7.466650 4.044490 8.888277 2.147339 7.141118 47 H 10.706408 5.068264 13.198818 3.408811 10.746633 48 H 9.522013 5.902193 11.179442 3.409985 8.886703 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709018 5.019881 6.821932 6.254546 7.062802 34 H 7.066327 6.557723 8.293678 7.863570 8.651882 35 H 6.254986 4.669786 7.192694 5.859592 7.028239 36 H 7.706554 6.350949 8.763822 7.593405 8.719446 37 H 6.541198 5.516484 7.632880 6.771335 7.738057 38 H 6.935134 5.328727 7.797754 6.404025 7.570782 39 H 8.812855 7.053850 9.703381 8.130873 9.404693 40 H 11.149485 10.261818 12.389683 11.593931 12.599076 41 H 11.223925 9.516633 12.161606 10.598249 11.881836 42 H 9.152609 8.580156 10.278460 9.770439 10.565472 43 H 2.917213 4.325200 4.254248 5.325424 5.300693 44 H 9.583810 8.221519 10.304616 9.045171 10.061214 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382571 3.251912 0.000000 34 H 10.015045 2.606381 1.778881 0.000000 35 H 8.269188 3.059450 4.266259 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527047 1.776031 37 H 9.045704 2.473871 4.854808 4.877635 1.774132 38 H 8.740635 4.034336 2.600976 3.460924 3.492644 39 H 10.555167 4.319270 4.530194 4.581160 3.546193 40 H 13.957911 4.494146 6.149626 4.650795 6.438284 41 H 13.028262 5.806231 6.602098 6.116077 5.556462 42 H 11.840149 4.914938 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667255 5.397768 5.926847 44 H 11.044459 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844875 5.868309 7.052346 6.736052 46 H 4.596569 5.573803 4.582353 6.085396 3.783629 47 H 2.676179 8.956406 7.685813 9.113617 8.221449 48 H 2.676178 8.048919 6.775345 8.409835 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931372 6.132859 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420188 7.187039 4.508452 5.357787 4.701602 43 H 6.815404 5.592369 6.667633 8.347284 9.354831 44 H 7.266328 8.338926 3.662990 4.661168 7.154568 45 H 8.031574 6.781789 7.433671 9.307559 11.178284 46 H 5.501284 4.870188 4.465284 6.052555 9.516685 47 H 9.757903 8.562243 8.810784 10.753831 13.285723 48 H 7.826667 7.162475 6.520213 8.117437 11.943668 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610405 0.000000 44 H 5.807190 4.167815 9.291429 0.000000 45 H 11.654942 9.149059 2.249733 10.010224 0.000000 46 H 8.508119 8.074533 4.798809 7.531663 4.298448 47 H 13.207338 11.061487 4.700639 11.199057 2.451514 48 H 10.550386 10.211725 6.348172 9.065166 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117580453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003132 -0.000002228 2 9 0.000000284 -0.000002318 -0.000000769 3 9 -0.000000223 0.000001410 -0.000000222 4 8 -0.000000237 0.000001496 0.000000590 5 7 0.000000030 -0.000000871 0.000002825 6 7 -0.000000057 -0.000000214 -0.000001401 7 7 -0.000000342 0.000000259 0.000004002 8 7 -0.000000222 -0.000000921 0.000005347 9 7 -0.000000271 0.000002450 -0.000000035 10 6 -0.000000064 0.000000034 0.000000196 11 6 0.000000115 -0.000000318 -0.000001646 12 6 0.000000079 -0.000001290 0.000001361 13 6 -0.000000110 0.000000399 -0.000000107 14 6 -0.000000010 0.000001100 -0.000002855 15 6 0.000000138 -0.000001139 -0.000001618 16 6 0.000000195 -0.000000752 -0.000000463 17 6 -0.000000157 0.000001967 0.000000479 18 6 0.000000281 -0.000001218 -0.000001395 19 6 0.000000081 -0.000000493 -0.000000442 20 6 -0.000000276 0.000002359 0.000000235 21 6 0.000000290 -0.000002193 0.000003860 22 6 0.000000382 -0.000002838 -0.000001793 23 6 -0.000000117 0.000001104 -0.000000134 24 6 0.000000114 -0.000000439 -0.000001179 25 6 -0.000000028 0.000000172 0.000004921 26 6 0.000000315 -0.000001336 -0.000001266 27 6 -0.000000093 0.000001253 -0.000000849 28 6 0.000000110 -0.000000571 -0.000001142 29 6 -0.000000078 0.000001976 -0.000000362 30 6 -0.000000031 0.000001087 -0.000000596 31 6 -0.000000432 0.000001744 -0.000000169 32 1 0.000000277 -0.000001345 -0.000002154 33 1 0.000000082 -0.000001504 0.000001435 34 1 0.000000303 -0.000002483 0.000000846 35 1 -0.000000160 0.000002062 -0.000002449 36 1 -0.000000068 0.000001575 -0.000002909 37 1 0.000000071 0.000000719 -0.000004112 38 1 -0.000000226 0.000001524 0.000001767 39 1 -0.000000396 0.000002933 0.000000643 40 1 0.000000194 -0.000001454 -0.000000816 41 1 -0.000000464 0.000003568 0.000000521 42 1 0.000000211 -0.000003005 0.000003468 43 1 0.000000553 -0.000003809 -0.000002008 44 1 -0.000000409 0.000001249 0.000006059 45 1 0.000000374 -0.000002641 -0.000001591 46 1 -0.000000230 0.000001915 -0.000000649 47 1 0.000000164 -0.000001328 -0.000001083 48 1 -0.000000416 0.000003259 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000043 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 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.04303998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018964D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 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1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 -0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92782 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24511 0.00000 0.00000 0.00001 0.00001 -1.24510 D65 -2.17214 0.00000 0.00000 0.00001 0.00001 -2.17213 D66 0.93812 0.00000 0.00000 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0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D105 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13960 0.00000 0.00000 0.00001 0.00001 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.602427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714705 2.562746 2 9 0 -3.569171 -1.142497 1.732032 3 9 0 -7.010391 -1.112112 -1.438011 4 8 0 -0.873537 0.290040 -1.258593 5 7 0 -2.130532 2.040719 0.730536 6 7 0 1.550229 -1.017791 0.229939 7 7 0 -1.823185 2.743052 -0.382413 8 7 0 -3.484543 3.761615 0.750829 9 7 0 8.660737 0.930175 -1.670586 10 6 0 -1.561269 -0.209905 -0.138850 11 6 0 -0.886746 -1.562361 0.256219 12 6 0 -1.438013 0.801593 1.025490 13 6 0 -3.038201 -0.457646 -0.476214 14 6 0 -0.805345 -2.513851 -0.940646 15 6 0 0.478385 -1.383448 0.866265 16 6 0 -3.968977 -0.907361 0.461953 17 6 0 -3.519368 -0.242660 -1.770083 18 6 0 2.652126 -0.968659 1.055297 19 6 0 -5.304186 -1.134711 0.170930 20 6 0 -4.851027 -0.456751 -2.113529 21 6 0 -3.121939 2.659742 1.390053 22 6 0 2.404187 -1.316205 2.361068 23 6 0 -5.722450 -0.899751 -1.130593 24 6 0 3.948809 -0.565558 0.491508 25 6 0 -2.665472 3.762670 -0.326762 26 6 0 5.113876 -0.523068 1.273434 27 6 0 4.033618 -0.211639 -0.863691 28 6 0 6.325788 -0.139669 0.723547 29 6 0 5.240585 0.173392 -1.425470 30 6 0 6.396667 0.211824 -0.633137 31 6 0 7.644501 0.607731 -1.204970 32 1 0 -1.527098 -2.012033 1.021011 33 1 0 -0.380001 1.026571 1.182288 34 1 0 -1.859174 0.401374 1.947528 35 1 0 -0.152180 -2.100716 -1.710650 36 1 0 -1.796869 -2.678093 -1.370180 37 1 0 -0.404000 -3.479868 -0.623419 38 1 0 -1.072143 1.245317 -1.315345 39 1 0 -2.815616 0.095406 -2.522220 40 1 0 -5.989096 -1.482378 0.935045 41 1 0 -5.210916 -0.286367 -3.121915 42 1 0 -3.535338 2.283125 2.315329 43 1 0 3.087300 -1.361204 3.197140 44 1 0 -2.679759 4.528945 -1.089809 45 1 0 5.081108 -0.792677 2.323759 46 1 0 3.135068 -0.242906 -1.469305 47 1 0 7.219513 -0.111030 1.337607 48 1 0 5.294164 0.445143 -2.474382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611106 4.273458 6.297555 0.000000 5 N 5.076038 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336674 8.722108 3.130621 4.811765 7 N 5.930803 4.755716 6.548563 2.772506 1.351440 8 N 7.156603 5.002024 6.401238 4.786122 2.189804 9 N 9.352697 12.862520 15.805356 9.564616 11.110814 10 C 3.861583 2.898551 5.674040 1.405967 2.478952 11 C 2.833204 3.090261 6.369628 2.392952 3.841115 12 C 3.672706 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081979 6.380818 2.822685 5.029222 15 C 1.749959 4.146121 7.839967 3.023785 4.306947 16 C 5.229511 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260409 9.980050 4.400990 5.660004 19 C 6.536680 2.333962 2.345280 4.868686 4.524223 20 C 7.405269 4.111173 2.355563 4.136307 4.661239 21 C 5.959389 3.843695 6.111046 4.205487 1.342028 22 C 1.711999 6.008899 10.154257 5.140568 5.872925 23 C 7.497773 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641451 11.141177 5.200953 6.618776 25 C 7.072935 5.395922 6.623949 4.017275 2.090252 26 C 4.702433 8.717184 12.437715 6.551443 7.703843 27 C 4.977163 8.087440 11.095532 4.948515 6.753623 28 C 6.077531 9.996645 13.545171 7.479559 8.732897 29 C 6.294673 9.450565 12.318243 6.117511 7.903711 30 C 6.767082 10.331802 13.496290 7.297477 8.827094 31 C 8.191656 11.723298 14.757304 8.524129 10.067319 32 H 2.767172 2.330602 6.076442 3.305038 4.107713 33 H 3.271162 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347248 3.356052 2.059650 35 H 4.384918 4.944297 6.934460 2.537799 5.198533 36 H 4.784358 3.888808 5.444053 3.110435 5.176052 37 H 3.821330 4.585821 7.065000 3.851768 5.940621 38 H 5.208350 4.606877 6.390251 0.977354 2.436900 39 H 6.469738 4.494320 4.497749 2.325147 3.851493 40 H 6.938203 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755741 5.453940 42 H 5.866909 3.475093 6.139315 4.881648 2.131621 43 H 2.446120 6.819309 11.113507 6.186145 6.699477 44 H 8.006103 6.396804 7.120192 4.610774 3.131545 45 H 4.433168 8.677548 12.667174 7.033016 7.910388 46 H 4.909700 7.483625 10.182673 4.049363 6.146608 47 H 6.775565 10.845054 14.532598 8.508735 9.613632 48 H 7.118542 9.938472 12.445930 6.288301 8.242783 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961535 2.254289 0.000000 9 N 7.613533 10.717207 12.703862 0.000000 10 C 3.235754 2.974538 4.501498 10.398817 0.000000 11 C 2.497218 4.452117 5.944570 10.053843 1.562113 12 C 3.587847 2.428952 3.609079 10.453235 1.547258 13 C 4.676121 3.424840 4.416675 11.841356 1.535096 14 C 3.026086 5.383554 7.029984 10.099547 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525184 4.317741 4.702921 12.939626 2.577686 17 C 5.504701 3.703666 4.731853 12.236846 2.548754 18 C 1.377609 5.989342 7.754154 6.865815 4.444591 19 C 6.855666 5.240287 5.255607 14.236362 3.867901 20 C 6.839787 4.733215 5.278867 13.589979 3.844840 21 C 6.057992 2.198941 1.324467 12.295949 3.606676 22 C 2.315168 6.471083 7.940671 7.774630 4.816464 23 C 7.399787 5.388326 5.502392 14.509180 4.332998 24 C 2.454815 6.710182 8.605021 5.395752 5.557408 25 C 6.398035 1.323694 1.353544 11.752101 4.127460 26 C 3.746092 7.844245 9.621041 4.833156 6.830093 27 C 2.830747 6.577535 8.655413 4.833741 5.641645 28 C 4.880646 8.714298 10.557620 3.511185 7.934376 29 C 4.216400 7.588674 9.681915 3.511444 6.933075 30 C 5.073935 8.604414 10.590311 2.591976 7.984417 31 C 6.468496 9.740291 11.731485 1.163402 9.303297 32 H 3.329302 4.966699 6.102426 10.940441 2.143387 33 H 2.968530 2.734479 4.159904 9.480671 2.160942 34 H 4.072857 3.303540 3.919839 11.137275 2.194398 35 H 2.799430 5.293255 7.178471 9.319625 2.833946 36 H 4.064487 5.510461 6.986899 11.066678 2.768326 37 H 3.257155 6.387244 7.988578 10.134816 3.502389 38 H 3.792941 1.917716 4.052222 9.744458 1.934181 39 H 5.279601 3.545944 4.959980 11.538146 2.710545 40 H 7.586464 6.078221 5.814309 15.074062 4.730549 41 H 7.581754 5.306503 5.862139 14.000325 4.714281 42 H 6.411543 3.228129 2.153178 12.902024 4.016858 43 H 3.359286 7.332870 8.684286 7.746508 5.836395 44 H 7.099352 2.103222 2.150447 11.911981 4.961052 45 H 4.111187 8.215473 9.827820 5.633538 7.108110 46 H 2.449406 5.889104 8.048878 5.652403 4.881268 47 H 5.847215 9.637149 11.398180 3.494346 8.904596 48 H 4.844644 7.766168 9.923037 3.495020 7.271915 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815319 4.491009 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456896 5.914937 4.280831 2.221020 19 C 4.438911 4.407589 2.451918 4.834997 5.829536 20 C 4.749063 4.804741 2.442773 4.687735 6.175805 21 C 4.909971 2.534014 3.634291 6.129015 5.439124 22 C 3.914234 4.585994 6.197328 4.757811 2.438784 23 C 5.074084 5.089172 2.798011 5.178737 6.532363 24 C 4.942830 5.583197 7.054533 5.333750 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689054 8.337979 6.625899 4.732210 27 C 5.223853 5.876597 7.086698 5.359261 4.123780 28 C 7.366349 7.826478 9.445889 7.698009 5.979923 29 C 6.586737 7.141815 8.356889 6.633974 5.509478 30 C 7.548960 8.030012 9.459892 7.706676 6.310242 31 C 8.923371 9.354389 10.760401 9.011884 7.720623 32 H 1.094149 2.815040 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828877 4.236820 3.133513 35 H 2.167484 4.190850 3.542969 1.090969 2.748195 36 H 2.172177 4.239838 2.696380 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222924 2.410448 2.733058 3.787206 3.751529 39 H 3.766756 3.870754 2.131092 3.653873 4.951695 40 H 5.147929 5.092844 3.427755 5.608335 6.468604 41 H 5.633683 5.711341 3.427793 5.397099 7.034011 42 H 5.103208 2.873568 3.943562 6.408214 5.626146 43 H 4.947982 5.465548 7.199424 5.796771 3.498558 44 H 6.490815 4.462014 5.036970 7.289489 6.982584 45 H 6.362580 6.835652 8.595072 6.947597 4.863985 46 H 4.570928 5.313008 6.256324 4.578595 3.716677 47 H 8.305854 8.711089 10.422610 8.681149 6.876338 48 H 7.049106 7.595944 8.616032 6.950684 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647918 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781939 4.309100 6.827678 4.543824 4.997735 22 C 6.662658 7.301193 1.373790 8.015526 8.567310 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809784 1.470284 9.276023 9.177971 25 C 4.912268 4.342232 7.250683 5.585235 5.076682 26 C 9.127124 9.158304 2.511244 10.494076 10.524980 27 C 8.141430 7.607241 2.482764 9.440185 8.975472 28 C 10.326663 10.156569 3.780619 11.685538 11.535629 29 C 9.462897 8.776597 3.762793 10.744851 10.134650 30 C 10.483242 9.991344 4.273867 11.805492 11.364382 31 C 11.829920 11.210464 5.702423 13.137644 12.573655 32 H 2.737813 3.858760 4.307635 3.969726 4.826256 33 H 4.140014 4.492557 3.631923 5.471890 5.749150 34 H 2.893266 4.122094 4.798426 4.169408 5.116615 35 H 4.551070 3.846279 4.098310 5.569262 4.994407 36 H 3.348172 3.009694 5.347772 4.130172 3.849001 37 H 4.528232 4.636795 4.296995 5.490225 5.579938 38 H 4.022991 2.899961 4.938808 5.077769 4.220674 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715137 4.803170 7.102569 4.405550 5.371475 43 H 7.581442 8.341014 2.220576 8.923356 9.593658 44 H 5.798574 4.892436 7.953246 6.368209 5.533495 45 H 9.240319 9.540977 2.745891 10.611596 10.883458 46 H 7.391800 6.661230 2.670874 8.643303 8.014890 47 H 11.250921 11.180279 4.655776 12.619513 12.558973 48 H 9.811070 8.868340 4.630101 11.037148 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078022 8.854793 0.000000 24 C 7.823389 2.538618 9.812040 0.000000 25 C 2.090996 7.662952 5.632888 7.946812 0.000000 26 C 8.830205 3.025628 11.106178 1.403779 9.024767 27 C 8.032820 3.778119 9.783946 1.403216 7.807767 28 C 9.876258 4.409611 12.213746 2.425955 9.857695 29 C 9.167383 4.960032 11.019380 2.426837 8.751903 30 C 10.034414 5.219198 12.180150 2.803776 9.737799 31 C 11.263264 6.624126 13.451892 4.232350 10.817598 32 H 4.950272 4.211286 4.844332 5.688428 6.038177 33 H 3.198224 3.824895 6.132038 4.663759 3.871284 34 H 2.646806 4.614903 5.108098 6.065279 4.137732 35 H 6.410599 4.871278 5.727713 4.901460 6.527716 36 H 6.153631 5.781507 4.316258 6.398554 6.582295 37 H 7.009712 4.634060 5.932970 5.355671 7.593195 38 H 3.677151 5.671180 5.124530 5.635064 3.138958 39 H 4.687806 7.285979 3.372928 7.434841 4.276844 40 H 5.058140 8.515184 2.162733 9.989956 6.336336 41 H 5.779380 9.439993 2.145523 9.850651 5.539573 42 H 1.081145 6.945158 5.175765 8.213024 3.150613 43 H 7.614999 1.080595 9.826185 2.948847 8.471502 44 H 3.136743 8.480615 6.223373 8.508373 1.081491 45 H 8.948797 2.727889 11.342878 2.165832 9.369415 46 H 7.466688 4.044492 8.888295 2.147339 7.141169 47 H 10.706333 5.068263 13.198807 3.408811 10.746562 48 H 9.522032 5.902193 11.179458 3.409985 8.886735 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810526 6.141261 8.078493 7.520830 8.394510 33 H 5.708973 5.019884 6.821889 6.254543 7.062777 34 H 7.066287 6.557723 8.293640 7.863566 8.651859 35 H 6.255003 4.669781 7.192710 5.859591 7.028248 36 H 7.706570 6.350945 8.763837 7.593404 8.719454 37 H 6.541228 5.516476 7.632909 6.771332 7.738072 38 H 6.935113 5.328744 7.797734 6.404037 7.570776 39 H 8.812851 7.053865 9.703377 8.130887 9.404698 40 H 11.149473 10.261824 12.389672 11.593936 12.599073 41 H 11.223923 9.516647 12.161605 10.598263 11.881843 42 H 9.152549 8.580158 10.278400 9.770434 10.565437 43 H 2.917212 4.325202 4.254247 5.325425 5.300694 44 H 9.583762 8.221538 10.304566 9.045184 10.061192 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872977 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382545 3.251916 0.000000 34 H 10.015022 2.606385 1.778881 0.000000 35 H 8.269197 3.059450 4.266253 4.749373 0.000000 36 H 9.998170 2.496839 4.716687 4.527050 1.776031 37 H 9.045719 2.473870 4.854806 4.877636 1.774132 38 H 8.740628 4.034337 2.600977 3.460925 3.492640 39 H 10.555173 4.319266 4.530195 4.581162 3.546194 40 H 13.957908 4.494147 6.149626 4.650796 6.438294 41 H 13.028271 5.806227 6.602099 6.116079 5.556469 42 H 11.840112 4.914944 3.580344 2.546722 6.846337 43 H 6.635011 5.143130 4.667256 5.397760 5.926846 44 H 11.044434 6.969116 4.766333 5.189954 7.122254 45 H 4.580836 6.844878 5.868247 7.052291 6.736076 46 H 4.596569 5.573802 4.582382 6.085417 3.783609 47 H 2.676178 8.956408 7.685758 9.113568 8.221471 48 H 2.676178 8.048918 6.775355 8.409842 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990160 4.822090 0.000000 39 H 3.171330 4.712104 2.412165 0.000000 40 H 4.931386 6.132868 6.056484 4.951066 0.000000 41 H 4.521575 6.288670 4.768563 2.498569 4.300573 42 H 6.420197 7.187044 4.508455 5.357797 4.701609 43 H 6.815403 5.592368 6.667642 8.347288 9.354823 44 H 7.266325 8.338925 3.662991 4.661171 7.154561 45 H 8.031597 6.781833 7.433640 9.307548 11.178266 46 H 5.501269 4.870159 4.465326 6.052580 9.516699 47 H 9.757924 8.562281 8.810755 10.753823 13.285707 48 H 7.826660 7.162461 6.520238 8.117458 11.943679 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807189 4.167816 9.291434 0.000000 45 H 11.654933 9.148976 2.249731 10.010152 0.000000 46 H 8.508140 8.074565 4.798811 7.531718 4.298448 47 H 13.207333 11.061408 4.700637 11.198987 2.451513 48 H 10.550408 10.211739 6.348173 9.065204 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623012 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120458543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1790. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000407 -0.000003139 -0.000001939 2 9 0.000000345 -0.000002338 -0.000000722 3 9 -0.000000061 0.000001425 -0.000000192 4 8 -0.000000152 0.000001450 0.000000591 5 7 -0.000000064 -0.000001247 0.000003109 6 7 0.000000313 -0.000000240 -0.000001357 7 7 0.000000008 0.000000493 0.000003410 8 7 0.000000101 -0.000001416 0.000005141 9 7 -0.000000286 0.000002437 -0.000000031 10 6 0.000000068 0.000000144 -0.000000029 11 6 0.000000106 -0.000000483 -0.000001706 12 6 0.000000158 -0.000001438 0.000001247 13 6 0.000000030 0.000000441 0.000000139 14 6 -0.000000035 0.000001071 -0.000002870 15 6 0.000000282 -0.000000990 -0.000001665 16 6 -0.000000044 -0.000000811 -0.000000359 17 6 -0.000000393 0.000002010 0.000000138 18 6 0.000000044 -0.000001152 -0.000001555 19 6 0.000000089 -0.000000472 -0.000000549 20 6 -0.000000318 0.000002326 0.000000327 21 6 -0.000000149 -0.000001443 0.000003857 22 6 0.000000454 -0.000002816 -0.000001933 23 6 -0.000000153 0.000001084 -0.000000150 24 6 0.000000071 -0.000000444 -0.000001176 25 6 -0.000000448 0.000000402 0.000005419 26 6 0.000000145 -0.000001362 -0.000001264 27 6 -0.000000175 0.000001192 -0.000000639 28 6 0.000000115 -0.000000672 -0.000000837 29 6 -0.000000372 0.000001979 -0.000000515 30 6 -0.000000140 0.000001043 -0.000000593 31 6 -0.000000041 0.000001865 -0.000000343 32 1 0.000000201 -0.000001354 -0.000002096 33 1 0.000000197 -0.000001488 0.000001432 34 1 0.000000225 -0.000002538 0.000000921 35 1 -0.000000149 0.000002089 -0.000002434 36 1 -0.000000093 0.000001577 -0.000002912 37 1 0.000000065 0.000000728 -0.000004087 38 1 -0.000000305 0.000001565 0.000001880 39 1 -0.000000347 0.000002961 0.000000656 40 1 0.000000224 -0.000001456 -0.000000828 41 1 -0.000000439 0.000003566 0.000000554 42 1 0.000000265 -0.000003064 0.000003402 43 1 0.000000533 -0.000003812 -0.000002045 44 1 -0.000000339 0.000001098 0.000006122 45 1 0.000000356 -0.000002662 -0.000001652 46 1 -0.000000175 0.000001951 -0.000000638 47 1 0.000000245 -0.000001336 -0.000001094 48 1 -0.000000370 0.000003276 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006122 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000057 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= -1.23D-11 DEPred=-6.60D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.40762868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26715 0.73285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 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3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.578571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714703 2.562752 2 9 0 -3.569171 -1.142491 1.732036 3 9 0 -7.010390 -1.112117 -1.438009 4 8 0 -0.873535 0.290034 -1.258594 5 7 0 -2.130531 2.040721 0.730526 6 7 0 1.550229 -1.017790 0.229944 7 7 0 -1.823181 2.743050 -0.382425 8 7 0 -3.484540 3.761619 0.750811 9 7 0 8.660731 0.930187 -1.670586 10 6 0 -1.561268 -0.209907 -0.138850 11 6 0 -0.886747 -1.562361 0.256225 12 6 0 -1.438012 0.801596 1.025486 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805346 -2.513857 -0.940636 15 6 0 0.478385 -1.383447 0.866271 16 6 0 -3.968976 -0.907359 0.461955 17 6 0 -3.519367 -0.242667 -1.770083 18 6 0 2.652126 -0.968660 1.055301 19 6 0 -5.304186 -1.134710 0.170933 20 6 0 -4.851026 -0.456759 -2.113529 21 6 0 -3.121938 2.659747 1.390040 22 6 0 2.404188 -1.316204 2.361072 23 6 0 -5.722449 -0.899755 -1.130592 24 6 0 3.948808 -0.565558 0.491510 25 6 0 -2.665468 3.762669 -0.326778 26 6 0 5.113884 -0.523109 1.273425 27 6 0 4.033607 -0.211597 -0.863678 28 6 0 6.325795 -0.139706 0.723537 29 6 0 5.240573 0.173437 -1.425458 30 6 0 6.396664 0.211829 -0.633136 31 6 0 7.644496 0.607740 -1.204970 32 1 0 -1.527099 -2.012029 1.021019 33 1 0 -0.380000 1.026574 1.182284 34 1 0 -1.859174 0.401381 1.947526 35 1 0 -0.152179 -2.100725 -1.710641 36 1 0 -1.796869 -2.678099 -1.370170 37 1 0 -0.404002 -3.479872 -0.623404 38 1 0 -1.072141 1.245311 -1.315350 39 1 0 -2.815615 0.095396 -2.522221 40 1 0 -5.989096 -1.482374 0.935049 41 1 0 -5.210915 -0.286379 -3.121915 42 1 0 -3.535338 2.283134 2.315317 43 1 0 3.087301 -1.361200 3.197145 44 1 0 -2.679753 4.528940 -1.089829 45 1 0 5.081125 -0.792754 2.323741 46 1 0 3.135050 -0.242834 -1.469284 47 1 0 7.219528 -0.111099 1.337588 48 1 0 5.294143 0.445221 -2.474362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611108 4.273458 6.297555 0.000000 5 N 5.076043 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336673 8.722107 3.130620 4.811763 7 N 5.930807 4.755717 6.548565 2.772505 1.351440 8 N 7.156608 5.002025 6.401238 4.786121 2.189804 9 N 9.352697 12.862517 15.805352 9.564610 11.110804 10 C 3.861585 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090260 6.369628 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919235 14 C 3.916128 4.081978 6.380817 2.822685 5.029222 15 C 1.749959 4.146121 7.839967 3.023785 4.306947 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260409 9.980050 4.400990 5.660005 19 C 6.536681 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661239 21 C 5.959395 3.843695 6.111046 4.205487 1.342028 22 C 1.711999 6.008900 10.154258 5.140570 5.872929 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641450 11.141176 5.200952 6.618775 25 C 7.072940 5.395923 6.623950 4.017274 2.090252 26 C 4.702434 8.717190 12.437718 6.551451 7.703863 27 C 4.977163 8.087430 11.095525 4.948499 6.753594 28 C 6.077531 9.996650 13.545173 7.479564 8.732913 29 C 6.294672 9.450557 12.318235 6.117496 7.903682 30 C 6.767082 10.331800 13.496287 7.297473 8.827087 31 C 8.191656 11.723295 14.757300 8.524123 10.067310 32 H 2.767172 2.330601 6.076442 3.305038 4.107713 33 H 3.271166 3.895880 7.443252 2.596913 2.072905 34 H 3.416401 2.313885 6.347247 3.356052 2.059650 35 H 4.384916 4.944296 6.934459 2.537800 5.198533 36 H 4.784356 3.888808 5.444052 3.110435 5.176052 37 H 3.821327 4.585820 7.064999 3.851768 5.940621 38 H 5.208352 4.606877 6.390251 0.977354 2.436899 39 H 6.469740 4.494320 4.497749 2.325147 3.851492 40 H 6.938205 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755741 5.453941 42 H 5.866915 3.475093 6.139314 4.881648 2.131621 43 H 2.446120 6.819311 11.113508 6.186146 6.699481 44 H 8.006107 6.396805 7.120195 4.610774 3.131544 45 H 4.433169 8.677560 12.667182 7.033032 7.910429 46 H 4.909699 7.483609 10.182661 4.049332 6.146554 47 H 6.775566 10.845063 14.532603 8.508745 9.613660 48 H 7.118541 9.938458 12.445918 6.288277 8.242737 6 7 8 9 10 6 N 0.000000 7 N 5.089087 0.000000 8 N 6.961533 2.254289 0.000000 9 N 7.613533 10.717194 12.703849 0.000000 10 C 3.235753 2.974538 4.501498 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587846 2.428952 3.609079 10.453228 1.547258 13 C 4.676120 3.424841 4.416675 11.841352 1.535096 14 C 3.026087 5.383554 7.029983 10.099549 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525183 4.317742 4.702921 12.939622 2.577687 17 C 5.504701 3.703667 4.731852 12.236841 2.548754 18 C 1.377609 5.989342 7.754155 6.865815 4.444591 19 C 6.855665 5.240288 5.255607 14.236358 3.867901 20 C 6.839786 4.733216 5.278867 13.589974 3.844841 21 C 6.057990 2.198941 1.324467 12.295939 3.606676 22 C 2.315168 6.471087 7.940676 7.774630 4.816466 23 C 7.399786 5.388327 5.502392 14.509175 4.332998 24 C 2.454814 6.710179 8.605019 5.395752 5.557407 25 C 6.398033 1.323694 1.353544 11.752087 4.127460 26 C 3.746092 7.844266 9.621066 4.833156 6.830100 27 C 2.830747 6.577501 8.655378 4.833741 5.641632 28 C 4.880646 8.714313 10.557640 3.511185 7.934381 29 C 4.216399 7.588640 9.681880 3.511444 6.933062 30 C 5.073934 8.604405 10.590303 2.591976 7.984413 31 C 6.468495 9.740280 11.731474 1.163402 9.303293 32 H 3.329302 4.966699 6.102426 10.940441 2.143387 33 H 2.968528 2.734478 4.159904 9.480664 2.160942 34 H 4.072856 3.303540 3.919839 11.137270 2.194398 35 H 2.799430 5.293256 7.178471 9.319626 2.833946 36 H 4.064487 5.510461 6.986899 11.066679 2.768326 37 H 3.257156 6.387245 7.988578 10.134821 3.502389 38 H 3.792939 1.917715 4.052221 9.744450 1.934181 39 H 5.279601 3.545944 4.959978 11.538140 2.710545 40 H 7.586463 6.078222 5.814310 15.074058 4.730549 41 H 7.581753 5.306504 5.862139 14.000320 4.714281 42 H 6.411542 3.228129 2.153178 12.902016 4.016857 43 H 3.359286 7.332873 8.684291 7.746508 5.836397 44 H 7.099350 2.103222 2.150447 11.911964 4.961052 45 H 4.111186 8.215515 9.827870 5.633539 7.108125 46 H 2.449406 5.889042 8.048816 5.652403 4.881243 47 H 5.847215 9.637178 11.398216 3.494346 8.904606 48 H 4.844643 7.766114 9.922979 3.495020 7.271896 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815318 4.491008 17 C 3.574662 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456897 5.914937 4.280831 2.221020 19 C 4.438910 4.407589 2.451918 4.834996 5.829536 20 C 4.749063 4.804741 2.442773 4.687734 6.175806 21 C 4.909971 2.534015 3.634290 6.129015 5.439125 22 C 3.914234 4.585997 6.197329 4.757810 2.438784 23 C 5.074084 5.089172 2.798011 5.178736 6.532363 24 C 4.942830 5.583196 7.054532 5.333750 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689071 8.337985 6.625891 4.732209 27 C 5.223852 5.876574 7.086687 5.359271 4.123780 28 C 7.366348 7.826489 9.445893 7.698002 5.979922 29 C 6.586736 7.141793 8.356879 6.633983 5.509477 30 C 7.548959 8.030007 9.459888 7.706677 6.310242 31 C 8.923370 9.354383 10.760397 9.011885 7.720622 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133513 35 H 2.167484 4.190850 3.542969 1.090969 2.748194 36 H 2.172177 4.239838 2.696380 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751529 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147929 5.092844 3.427755 5.608334 6.468603 41 H 5.633683 5.711342 3.427793 5.397099 7.034011 42 H 5.103208 2.873568 3.943561 6.408214 5.626147 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362579 6.835684 8.595084 6.947581 4.863985 46 H 4.570927 5.312966 6.256305 4.578617 3.716675 47 H 8.305853 8.711110 10.422618 8.681138 6.876337 48 H 7.049105 7.595911 8.616015 6.950699 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647918 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781939 4.309099 6.827679 4.543824 4.997734 22 C 6.662659 7.301194 1.373790 8.015527 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809783 1.470284 9.276023 9.177970 25 C 4.912270 4.342233 7.250684 5.585237 5.076683 26 C 9.127129 9.158309 2.511244 10.494080 10.524984 27 C 8.141421 7.607231 2.482764 9.440177 8.975463 28 C 10.326667 10.156573 3.780619 11.685541 11.535631 29 C 9.462888 8.776586 3.762792 10.744843 10.134641 30 C 10.483239 9.991341 4.273867 11.805489 11.364378 31 C 11.829916 11.210459 5.702423 13.137641 12.573651 32 H 2.737812 3.858760 4.307634 3.969725 4.826256 33 H 4.140014 4.492557 3.631924 5.471890 5.749150 34 H 2.893266 4.122094 4.798427 4.169408 5.116615 35 H 4.551070 3.846280 4.098309 5.569261 4.994407 36 H 3.348172 3.009694 5.347771 4.130171 3.849000 37 H 4.528231 4.636795 4.296994 5.490224 5.579938 38 H 4.022991 2.899962 4.938808 5.077769 4.220675 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715136 4.803168 7.102571 4.405549 5.371473 43 H 7.581443 8.341015 2.220576 8.923357 9.593659 44 H 5.798576 4.892436 7.953246 6.368210 5.533496 45 H 9.240331 9.540988 2.745891 10.611606 10.883468 46 H 7.391784 6.661212 2.670874 8.643289 8.014874 47 H 11.250929 11.180287 4.655777 12.619519 12.558979 48 H 9.811056 8.868324 4.630101 11.037135 10.191576 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078021 8.854794 0.000000 24 C 7.823388 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632890 7.946809 0.000000 26 C 8.830229 3.025629 11.106182 1.403779 9.024791 27 C 8.032789 3.778118 9.783938 1.403216 7.807731 28 C 9.876276 4.409611 12.213749 2.425954 9.857713 29 C 9.167353 4.960032 11.019371 2.426836 8.751866 30 C 10.034407 5.219199 12.180147 2.803776 9.737789 31 C 11.263255 6.624126 13.451889 4.232350 10.817585 32 H 4.950271 4.211286 4.844331 5.688428 6.038177 33 H 3.198224 3.824900 6.132039 4.663758 3.871284 34 H 2.646806 4.614908 5.108097 6.065279 4.137732 35 H 6.410599 4.871276 5.727713 4.901459 6.527716 36 H 6.153630 5.781506 4.316258 6.398554 6.582295 37 H 7.009712 4.634057 5.932969 5.355671 7.593195 38 H 3.677150 5.671182 5.124530 5.635062 3.138957 39 H 4.687805 7.285980 3.372928 7.434840 4.276844 40 H 5.058140 8.515185 2.162733 9.989956 6.336338 41 H 5.779379 9.439994 2.145523 9.850650 5.539574 42 H 1.081145 6.945164 5.175763 8.213024 3.150613 43 H 7.615005 1.080595 9.826186 2.948847 8.471506 44 H 3.136743 8.480618 6.223375 8.508370 1.081491 45 H 8.948844 2.727890 11.342886 2.165832 9.369462 46 H 7.466633 4.044491 8.888281 2.147339 7.141104 47 H 10.706366 5.068264 13.198813 3.408811 10.746596 48 H 9.521983 5.902193 11.179445 3.409985 8.886674 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810525 6.141261 8.078492 7.520830 8.394509 33 H 5.708992 5.019857 6.821903 6.254519 7.062771 34 H 7.066303 6.557704 8.293651 7.863548 8.651856 35 H 6.254994 4.669792 7.192703 5.859601 7.028248 36 H 7.706562 6.350954 8.763831 7.593412 8.719455 37 H 6.541213 5.516495 7.632898 6.771350 7.738075 38 H 6.935126 5.328720 7.797743 6.404014 7.570769 39 H 8.812856 7.053854 9.703381 8.130876 9.404694 40 H 11.149478 10.261816 12.389675 11.593928 12.599070 41 H 11.223927 9.516639 12.161607 10.598254 11.881840 42 H 9.152573 8.580130 10.278418 9.770406 10.565432 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583786 8.221499 10.304585 9.045144 10.061181 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382539 3.251915 0.000000 34 H 10.015017 2.606384 1.778881 0.000000 35 H 8.269198 3.059450 4.266253 4.749373 0.000000 36 H 9.998170 2.496840 4.716687 4.527050 1.776031 37 H 9.045723 2.473870 4.854806 4.877636 1.774132 38 H 8.740621 4.034337 2.600977 3.460924 3.492641 39 H 10.555168 4.319266 4.530195 4.581161 3.546195 40 H 13.957904 4.494146 6.149626 4.650795 6.438294 41 H 13.028266 5.806227 6.602099 6.116078 5.556469 42 H 11.840104 4.914943 3.580344 2.546722 6.846336 43 H 6.635011 5.143130 4.667259 5.397764 5.926845 44 H 11.044419 6.969116 4.766333 5.189954 7.122254 45 H 4.580836 6.844876 5.868285 7.052322 6.736059 46 H 4.596569 5.573803 4.582334 6.085381 3.783634 47 H 2.676178 8.956407 7.685783 9.113588 8.221459 48 H 2.676178 8.048919 6.775318 8.409813 6.060325 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990161 4.822090 0.000000 39 H 3.171331 4.712104 2.412165 0.000000 40 H 4.931385 6.132867 6.056484 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300573 42 H 6.420196 7.187043 4.508454 5.357795 4.701608 43 H 6.815402 5.592366 6.667643 8.347289 9.354825 44 H 7.266326 8.338925 3.662990 4.661171 7.154563 45 H 8.031582 6.781805 7.433665 9.307559 11.178275 46 H 5.501287 4.870196 4.465280 6.052560 9.516686 47 H 9.757913 8.562262 8.810772 10.753830 13.285713 48 H 7.826674 7.162489 6.520202 8.117440 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485521 7.610397 0.000000 44 H 5.807190 4.167815 9.291437 0.000000 45 H 11.654942 9.149022 2.249733 10.010201 0.000000 46 H 8.508126 8.074515 4.798810 7.531650 4.298448 47 H 13.207339 11.061440 4.700639 11.199022 2.451514 48 H 10.550394 10.211694 6.348173 9.065138 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121676478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3096 1661. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000455 -0.000003147 -0.000002044 2 9 0.000000326 -0.000002332 -0.000000742 3 9 -0.000000126 0.000001416 -0.000000207 4 8 -0.000000195 0.000001490 0.000000616 5 7 -0.000000015 -0.000001066 0.000002956 6 7 0.000000130 -0.000000234 -0.000001369 7 7 -0.000000122 0.000000400 0.000003670 8 7 -0.000000038 -0.000001192 0.000005269 9 7 -0.000000311 0.000002426 -0.000000015 10 6 0.000000002 0.000000109 0.000000019 11 6 0.000000131 -0.000000428 -0.000001680 12 6 0.000000129 -0.000001382 0.000001297 13 6 -0.000000021 0.000000422 0.000000069 14 6 -0.000000029 0.000001098 -0.000002855 15 6 0.000000211 -0.000001037 -0.000001675 16 6 0.000000085 -0.000000780 -0.000000420 17 6 -0.000000300 0.000001994 0.000000277 18 6 0.000000188 -0.000001190 -0.000001495 19 6 0.000000069 -0.000000487 -0.000000507 20 6 -0.000000278 0.000002346 0.000000288 21 6 -0.000000002 -0.000001754 0.000003853 22 6 0.000000411 -0.000002803 -0.000001884 23 6 -0.000000154 0.000001086 -0.000000147 24 6 0.000000085 -0.000000441 -0.000001171 25 6 -0.000000264 0.000000259 0.000005191 26 6 0.000000162 -0.000001354 -0.000001272 27 6 -0.000000152 0.000001197 -0.000000676 28 6 0.000000113 -0.000000634 -0.000000906 29 6 -0.000000298 0.000001967 -0.000000506 30 6 -0.000000163 0.000001031 -0.000000557 31 6 -0.000000040 0.000001874 -0.000000351 32 1 0.000000222 -0.000001351 -0.000002121 33 1 0.000000150 -0.000001497 0.000001434 34 1 0.000000254 -0.000002521 0.000000905 35 1 -0.000000156 0.000002074 -0.000002440 36 1 -0.000000082 0.000001576 -0.000002911 37 1 0.000000069 0.000000724 -0.000004097 38 1 -0.000000265 0.000001536 0.000001829 39 1 -0.000000378 0.000002950 0.000000656 40 1 0.000000211 -0.000001458 -0.000000822 41 1 -0.000000448 0.000003567 0.000000547 42 1 0.000000242 -0.000003050 0.000003428 43 1 0.000000538 -0.000003808 -0.000002025 44 1 -0.000000367 0.000001169 0.000006095 45 1 0.000000365 -0.000002639 -0.000001631 46 1 -0.000000197 0.000001929 -0.000000650 47 1 0.000000227 -0.000001323 -0.000001092 48 1 -0.000000374 0.000003263 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 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 0.000000024 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= -2.82D-11 DEPred=-9.58D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.64091824D-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: 0.57067 0.42933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 0.00000 2.05663 A44 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 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2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00000 0.00000 3.14020 D5 -2.80453 0.00000 -0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 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-3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000024 0.000004 NO Predicted change in Energy=-4.937493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714669 2.562758 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010381 -1.112134 -1.438031 4 8 0 -0.873535 0.290055 -1.258582 5 7 0 -2.130551 2.040723 0.730542 6 7 0 1.550234 -1.017783 0.229943 7 7 0 -1.823198 2.743061 -0.382401 8 7 0 -3.484574 3.761609 0.750829 9 7 0 8.660749 0.930132 -1.670605 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562349 0.256227 12 6 0 -1.438026 0.801601 1.025499 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805338 -2.513841 -0.940637 15 6 0 0.478389 -1.383430 0.866272 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519363 -0.242657 -1.770085 18 6 0 2.652130 -0.968646 1.055301 19 6 0 -5.304182 -1.134727 0.170918 20 6 0 -4.851018 -0.456755 -2.113538 21 6 0 -3.121969 2.659736 1.390053 22 6 0 2.404190 -1.316175 2.361075 23 6 0 -5.722443 -0.899765 -1.130607 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665493 3.762673 -0.326754 26 6 0 5.113887 -0.523092 1.273425 27 6 0 4.033620 -0.211625 -0.863689 28 6 0 6.325802 -0.139703 0.723533 29 6 0 5.240588 0.173395 -1.425472 30 6 0 6.396676 0.211802 -0.633147 31 6 0 7.644512 0.607697 -1.204986 32 1 0 -1.527092 -2.012023 1.021019 33 1 0 -0.380016 1.026585 1.182303 34 1 0 -1.859189 0.401377 1.947534 35 1 0 -0.152174 -2.100703 -1.710642 36 1 0 -1.796861 -2.678087 -1.370171 37 1 0 -0.403988 -3.479855 -0.623409 38 1 0 -1.072145 1.245332 -1.315332 39 1 0 -2.815609 0.095417 -2.522218 40 1 0 -5.989094 -1.482401 0.935028 41 1 0 -5.210904 -0.286371 -3.121924 42 1 0 -3.535374 2.283113 2.315323 43 1 0 3.087302 -1.361165 3.197148 44 1 0 -2.679779 4.528950 -1.089799 45 1 0 5.081123 -0.792713 2.323747 46 1 0 3.135064 -0.242873 -1.469298 47 1 0 7.219532 -0.111084 1.337587 48 1 0 5.294163 0.445155 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076028 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130623 4.811781 7 N 5.930790 4.755720 6.548568 2.772506 1.351440 8 N 7.156593 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862533 15.805355 9.564624 11.110855 10 C 3.861578 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672696 2.969937 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919233 14 C 3.916136 4.081970 6.380810 2.822689 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660018 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959381 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872927 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618800 25 C 7.072922 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437718 6.551450 7.703879 27 C 4.977163 8.087444 11.095527 4.948514 6.753639 28 C 6.077531 9.996660 13.545174 7.479567 8.732938 29 C 6.294672 9.450572 12.318238 6.117513 7.903734 30 C 6.767082 10.331814 13.496289 7.297483 8.827129 31 C 8.191656 11.723310 14.757303 8.524136 10.067357 32 H 2.767174 2.330598 6.076445 3.305038 4.107710 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416390 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944289 6.934449 2.537803 5.198535 36 H 4.784362 3.888796 5.444043 3.110442 5.176051 37 H 3.821340 4.585813 7.064994 3.851771 5.940621 38 H 5.208337 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325148 3.851489 40 H 6.938208 2.570359 2.609892 5.841444 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866904 3.475089 6.139303 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186137 6.699476 44 H 8.006089 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677564 12.667180 7.033023 7.910430 46 H 4.909700 7.483624 10.182664 4.049356 6.146610 47 H 6.775565 10.845072 14.532604 8.508745 9.613679 48 H 7.118542 9.938475 12.445922 6.288301 8.242800 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613533 10.717245 12.703917 0.000000 10 C 3.235759 2.974539 4.501497 10.398828 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587863 2.428952 3.609079 10.453265 1.547258 13 C 4.676123 3.424842 4.416671 11.841363 1.535096 14 C 3.026080 5.383557 7.029981 10.099535 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317745 4.702919 12.939635 2.577686 17 C 5.504702 3.703668 4.731846 12.236848 2.548755 18 C 1.377609 5.989350 7.754170 6.865815 4.444595 19 C 6.855668 5.240292 5.255604 14.236368 3.867901 20 C 6.839786 4.733218 5.278860 13.589978 3.844841 21 C 6.058009 2.198941 1.324467 12.295999 3.606674 22 C 2.315168 6.471080 7.940675 7.774630 4.816463 23 C 7.399787 5.388330 5.502387 14.509181 4.332998 24 C 2.454814 6.710200 8.605049 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844276 9.621087 4.833156 6.830104 27 C 2.830747 6.577547 8.655432 4.833741 5.641648 28 C 4.880646 8.714334 10.557673 3.511186 7.934388 29 C 4.216399 7.588693 9.681943 3.511445 6.933080 30 C 5.073934 8.604445 10.590356 2.591977 7.984427 31 C 6.468495 9.740326 11.731536 1.163402 9.303307 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734477 4.159905 9.480708 2.160943 34 H 4.072874 3.303541 3.919839 11.137308 2.194398 35 H 2.799424 5.293260 7.178470 9.319613 2.833946 36 H 4.064482 5.510465 6.986895 11.066666 2.768327 37 H 3.257144 6.387247 7.988575 10.134795 3.502390 38 H 3.792945 1.917716 4.052220 9.744476 1.934181 39 H 5.279601 3.545943 4.959971 11.538146 2.710545 40 H 7.586466 6.078226 5.814308 15.074068 4.730549 41 H 7.581752 5.306505 5.862130 14.000321 4.714281 42 H 6.411562 3.228129 2.153177 12.902077 4.016854 43 H 3.359286 7.332862 8.684288 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912028 4.961053 45 H 4.111186 8.215509 9.827873 5.633539 7.108123 46 H 2.449406 5.889101 8.048879 5.652403 4.881265 47 H 5.847215 9.637192 11.398242 3.494347 8.904611 48 H 4.844644 7.766182 9.923058 3.495020 7.271918 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942829 5.583217 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689084 8.337988 6.625887 4.732209 27 C 5.223852 5.876611 7.086698 5.359256 4.123780 28 C 7.366348 7.826510 9.445898 7.697996 5.979922 29 C 6.586737 7.141834 8.356891 6.633967 5.509477 30 C 7.548959 8.030039 9.459897 7.706665 6.310242 31 C 8.923371 9.354419 10.760408 9.011872 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468605 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465548 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835685 8.595083 6.947582 4.863984 46 H 4.570928 5.313011 6.256319 4.578596 3.716676 47 H 8.305853 8.711125 10.422621 8.681133 6.876337 48 H 7.049106 7.595959 8.616031 6.950679 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309093 6.827696 4.543820 4.997727 22 C 6.662661 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809784 1.470284 9.276027 9.177970 25 C 4.912271 4.342230 7.250694 5.585238 5.076681 26 C 9.127134 9.158308 2.511244 10.494084 10.524982 27 C 8.141432 7.607237 2.482764 9.440184 8.975466 28 C 10.326674 10.156574 3.780619 11.685546 11.535631 29 C 9.462900 8.776594 3.762792 10.744851 10.134645 30 C 10.483250 9.991346 4.273867 11.805497 11.364381 31 C 11.829928 11.210465 5.702423 13.137650 12.573655 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140014 4.492557 3.631940 5.471890 5.749149 34 H 2.893265 4.122093 4.798442 4.169407 5.116613 35 H 4.551062 3.846275 4.098306 5.569252 4.994399 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528225 4.636796 4.296987 5.490217 5.579936 38 H 4.022992 2.899963 4.938808 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803159 7.102591 4.405541 5.371462 43 H 7.581446 8.341013 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953255 6.368213 5.533496 45 H 9.240332 9.540984 2.745890 10.611608 10.883464 46 H 7.391796 6.661222 2.670874 8.643298 8.014880 47 H 11.250935 11.180286 4.655777 12.619524 12.558978 48 H 9.811070 8.868334 4.630101 11.037145 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823418 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632890 7.946834 0.000000 26 C 8.830250 3.025628 11.106183 1.403779 9.024805 27 C 8.032839 3.778118 9.783942 1.403216 7.807782 28 C 9.876309 4.409611 12.213751 2.425955 9.857739 29 C 9.167411 4.960032 11.019377 2.426836 8.751927 30 C 10.034457 5.219198 12.180151 2.803776 9.737837 31 C 11.263312 6.624126 13.451894 4.232350 10.817641 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663784 3.871284 34 H 2.646806 4.614911 5.108096 6.065301 4.137732 35 H 6.410598 4.871279 5.727703 4.901452 6.527718 36 H 6.153625 5.781507 4.316250 6.398547 6.582297 37 H 7.009709 4.634061 5.932965 5.355657 7.593195 38 H 3.677149 5.671172 5.124532 5.635070 3.138957 39 H 4.687798 7.285976 3.372928 7.434840 4.276840 40 H 5.058137 8.515189 2.162733 9.989961 6.336340 41 H 5.779371 9.439991 2.145523 9.850648 5.539571 42 H 1.081145 6.945170 5.175753 8.213056 3.150613 43 H 7.615004 1.080595 9.826188 2.948846 8.471497 44 H 3.136743 8.480610 6.223377 8.508394 1.081491 45 H 8.948849 2.727889 11.342885 2.165832 9.369459 46 H 7.466692 4.044491 8.888287 2.147339 7.141168 47 H 10.706392 5.068263 13.198815 3.408811 10.746616 48 H 9.522053 5.902193 11.179452 3.409985 8.886752 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019903 6.821927 6.254568 7.062810 34 H 7.066319 6.557739 8.293674 7.863586 8.651888 35 H 6.254991 4.669776 7.192697 5.859584 7.028237 36 H 7.706558 6.350941 8.763825 7.593398 8.719444 37 H 6.541206 5.516468 7.632885 6.771320 7.738053 38 H 6.935127 5.328746 7.797750 6.404044 7.570789 39 H 8.812853 7.053859 9.703379 8.130882 9.404698 40 H 11.149483 10.261824 12.389682 11.593937 12.599079 41 H 11.223923 9.516640 12.161605 10.598256 11.881840 42 H 9.152598 8.580180 10.278454 9.770464 10.565482 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583798 8.221550 10.304609 9.045206 10.061229 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382581 3.251912 0.000000 34 H 10.015053 2.606380 1.778881 0.000000 35 H 8.269185 3.059450 4.266259 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527046 1.776031 37 H 9.045699 2.473871 4.854808 4.877635 1.774132 38 H 8.740644 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319271 4.530194 4.581160 3.546193 40 H 13.957914 4.494146 6.149626 4.650795 6.438284 41 H 13.028267 5.806231 6.602098 6.116077 5.556462 42 H 11.840162 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667253 5.397765 5.926848 44 H 11.044477 6.969115 4.766332 5.189954 7.122256 45 H 4.580837 6.844876 5.868286 7.052327 6.736061 46 H 4.596569 5.573802 4.582390 6.085423 3.783611 47 H 2.676179 8.956407 7.685801 9.113607 8.221455 48 H 2.676178 8.048918 6.775376 8.409858 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822093 0.000000 39 H 3.171337 4.712107 2.412166 0.000000 40 H 4.931371 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187038 4.508452 5.357787 4.701601 43 H 6.815405 5.592371 6.667631 8.347284 9.354830 44 H 7.266329 8.338927 3.662991 4.661169 7.154567 45 H 8.031583 6.781807 7.433655 9.307552 11.178278 46 H 5.501270 4.870161 4.465319 6.052569 9.516694 47 H 9.757909 8.562253 8.810775 10.753827 13.285720 48 H 7.826656 7.162453 6.520242 8.117451 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807189 4.167815 9.291426 0.000000 45 H 11.654936 9.149032 2.249731 10.010194 0.000000 46 H 8.508129 8.074572 4.798810 7.531714 4.298448 47 H 13.207336 11.061471 4.700637 11.199039 2.451514 48 H 10.550397 10.211762 6.348172 9.065219 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115856081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2307 1789. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003157 -0.000002117 2 9 0.000000288 -0.000002318 -0.000000751 3 9 -0.000000167 0.000001414 -0.000000210 4 8 -0.000000203 0.000001423 0.000000575 5 7 0.000000049 -0.000001106 0.000003068 6 7 0.000000147 -0.000000197 -0.000001295 7 7 -0.000000191 0.000000402 0.000003676 8 7 0.000000047 -0.000001129 0.000005197 9 7 -0.000000368 0.000002422 0.000000006 10 6 0.000000010 0.000000012 0.000000133 11 6 0.000000048 -0.000000326 -0.000001699 12 6 0.000000126 -0.000001380 0.000001333 13 6 -0.000000024 0.000000435 -0.000000054 14 6 -0.000000010 0.000001093 -0.000002856 15 6 0.000000205 -0.000001101 -0.000001665 16 6 0.000000060 -0.000000810 -0.000000345 17 6 -0.000000256 0.000001980 0.000000321 18 6 0.000000161 -0.000001222 -0.000001514 19 6 0.000000072 -0.000000474 -0.000000516 20 6 -0.000000338 0.000002331 0.000000294 21 6 0.000000021 -0.000001818 0.000003812 22 6 0.000000453 -0.000002798 -0.000001895 23 6 -0.000000080 0.000001118 -0.000000152 24 6 0.000000112 -0.000000450 -0.000001131 25 6 -0.000000333 0.000000294 0.000005198 26 6 0.000000138 -0.000001366 -0.000001338 27 6 -0.000000129 0.000001222 -0.000000704 28 6 0.000000071 -0.000000673 -0.000000818 29 6 -0.000000376 0.000001964 -0.000000521 30 6 -0.000000211 0.000001035 -0.000000533 31 6 0.000000105 0.000001908 -0.000000406 32 1 0.000000250 -0.000001353 -0.000002122 33 1 0.000000129 -0.000001483 0.000001434 34 1 0.000000263 -0.000002500 0.000000895 35 1 -0.000000151 0.000002076 -0.000002454 36 1 -0.000000083 0.000001578 -0.000002908 37 1 0.000000072 0.000000724 -0.000004105 38 1 -0.000000260 0.000001581 0.000001776 39 1 -0.000000362 0.000002942 0.000000646 40 1 0.000000210 -0.000001452 -0.000000814 41 1 -0.000000442 0.000003569 0.000000535 42 1 0.000000244 -0.000003047 0.000003468 43 1 0.000000524 -0.000003809 -0.000002012 44 1 -0.000000369 0.000001179 0.000006076 45 1 0.000000416 -0.000002644 -0.000001617 46 1 -0.000000185 0.000001944 -0.000000644 47 1 0.000000241 -0.000001330 -0.000001094 48 1 -0.000000368 0.000003298 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000035 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= 3.55D-11 DEPred=-4.94D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.94652312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35207 0.64793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 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3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.096936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714686 2.562755 2 9 0 -3.569173 -1.142498 1.732032 3 9 0 -7.010385 -1.112126 -1.438020 4 8 0 -0.873535 0.290044 -1.258589 5 7 0 -2.130541 2.040722 0.730533 6 7 0 1.550231 -1.017787 0.229944 7 7 0 -1.823189 2.743055 -0.382415 8 7 0 -3.484557 3.761614 0.750819 9 7 0 8.660740 0.930161 -1.670595 10 6 0 -1.561269 -0.209902 -0.138847 11 6 0 -0.886745 -1.562355 0.256226 12 6 0 -1.438019 0.801599 1.025492 13 6 0 -3.038200 -0.457646 -0.476213 14 6 0 -0.805342 -2.513849 -0.940636 15 6 0 0.478387 -1.383439 0.866272 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519365 -0.242663 -1.770084 18 6 0 2.652128 -0.968653 1.055301 19 6 0 -5.304184 -1.134718 0.170926 20 6 0 -4.851022 -0.456758 -2.113533 21 6 0 -3.121953 2.659742 1.390045 22 6 0 2.404189 -1.316189 2.361074 23 6 0 -5.722446 -0.899761 -1.130599 24 6 0 3.948811 -0.565557 0.491509 25 6 0 -2.665480 3.762671 -0.326768 26 6 0 5.113886 -0.523103 1.273425 27 6 0 4.033613 -0.211608 -0.863683 28 6 0 6.325799 -0.139707 0.723535 29 6 0 5.240580 0.173420 -1.425464 30 6 0 6.396670 0.211816 -0.633141 31 6 0 7.644504 0.607720 -1.204978 32 1 0 -1.527096 -2.012026 1.021019 33 1 0 -0.380008 1.026580 1.182292 34 1 0 -1.859181 0.401379 1.947530 35 1 0 -0.152177 -2.100715 -1.710641 36 1 0 -1.796865 -2.678093 -1.370170 37 1 0 -0.403995 -3.479864 -0.623406 38 1 0 -1.072143 1.245321 -1.315342 39 1 0 -2.815612 0.095405 -2.522219 40 1 0 -5.989095 -1.482386 0.935039 41 1 0 -5.210910 -0.286377 -3.121920 42 1 0 -3.535355 2.283125 2.315320 43 1 0 3.087302 -1.361182 3.197147 44 1 0 -2.679766 4.528945 -1.089815 45 1 0 5.081125 -0.792740 2.323743 46 1 0 3.135056 -0.242848 -1.469289 47 1 0 7.219531 -0.111097 1.337587 48 1 0 5.294152 0.445194 -2.474371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611103 4.273458 6.297556 0.000000 5 N 5.076036 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336676 8.722107 3.130622 4.811772 7 N 5.930799 4.755719 6.548567 2.772506 1.351440 8 N 7.156601 5.002025 6.401236 4.786121 2.189804 9 N 9.352697 12.862525 15.805354 9.564617 11.110828 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380814 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260413 9.980050 4.400989 5.660011 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140566 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641455 11.141176 5.200953 6.618787 25 C 7.072931 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717195 12.437718 6.551451 7.703872 27 C 4.977163 8.087437 11.095526 4.948505 6.753614 28 C 6.077531 9.996655 13.545174 7.479566 8.732926 29 C 6.294672 9.450564 12.318236 6.117503 7.903705 30 C 6.767082 10.331807 13.496288 7.297478 8.827107 31 C 8.191656 11.723303 14.757302 8.524129 10.067333 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271157 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944293 6.934454 2.537801 5.198534 36 H 4.784359 3.888803 5.444047 3.110438 5.176052 37 H 3.821333 4.585817 7.064996 3.851769 5.940621 38 H 5.208345 4.606877 6.390252 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866909 3.475091 6.139309 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186142 6.699478 44 H 8.006098 6.396806 7.120196 4.610774 3.131544 45 H 4.433169 8.677563 12.667181 7.033029 7.910432 46 H 4.909699 7.483615 10.182662 4.049342 6.146577 47 H 6.775566 10.845068 14.532604 8.508746 9.613671 48 H 7.118542 9.938466 12.445919 6.288287 8.242765 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717219 12.703882 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587854 2.428952 3.609079 10.453246 1.547258 13 C 4.676122 3.424842 4.416673 11.841358 1.535096 14 C 3.026084 5.383555 7.029982 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702920 12.939629 2.577687 17 C 5.504701 3.703667 4.731849 12.236845 2.548755 18 C 1.377609 5.989346 7.754162 6.865815 4.444593 19 C 6.855667 5.240290 5.255606 14.236363 3.867901 20 C 6.839786 4.733217 5.278864 13.589976 3.844841 21 C 6.057999 2.198941 1.324467 12.295968 3.606675 22 C 2.315168 6.471084 7.940676 7.774630 4.816465 23 C 7.399786 5.388329 5.502390 14.509178 4.332998 24 C 2.454814 6.710189 8.605034 5.395752 5.557411 25 C 6.398040 1.323694 1.353544 11.752117 4.127460 26 C 3.746092 7.844273 9.621078 4.833157 6.830103 27 C 2.830747 6.577521 8.655402 4.833741 5.641639 28 C 4.880646 8.714325 10.557657 3.511186 7.934385 29 C 4.216399 7.588663 9.681908 3.511445 6.933070 30 C 5.073934 8.604424 10.590328 2.591977 7.984420 31 C 6.468495 9.740302 11.731504 1.163402 9.303300 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968539 2.734478 4.159905 9.480685 2.160942 34 H 4.072864 3.303541 3.919839 11.137288 2.194398 35 H 2.799427 5.293258 7.178471 9.319620 2.833946 36 H 4.064485 5.510463 6.986897 11.066673 2.768327 37 H 3.257150 6.387246 7.988577 10.134808 3.502389 38 H 3.792942 1.917716 4.052221 9.744463 1.934181 39 H 5.279601 3.545944 4.959975 11.538143 2.710545 40 H 7.586465 6.078224 5.814309 15.074063 4.730549 41 H 7.581753 5.306505 5.862135 14.000320 4.714281 42 H 6.411552 3.228129 2.153177 12.902045 4.016856 43 H 3.359285 7.332867 8.684289 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111186 8.215515 9.827875 5.633539 7.108125 46 H 2.449406 5.889067 8.048842 5.652403 4.881252 47 H 5.847215 9.637187 11.398231 3.494347 8.904609 48 H 4.844644 7.766144 9.923014 3.495020 7.271905 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583206 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689078 8.337987 6.625888 4.732209 27 C 5.223852 5.876591 7.086692 5.359265 4.123780 28 C 7.366348 7.826500 9.445896 7.697999 5.979922 29 C 6.586736 7.141811 8.356884 6.633976 5.509477 30 C 7.548959 8.030022 9.459893 7.706671 6.310242 31 C 8.923371 9.354400 10.760402 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465549 7.199425 5.796771 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835686 8.595084 6.947581 4.863984 46 H 4.570927 5.312985 6.256310 4.578608 3.716676 47 H 8.305853 8.711119 10.422620 8.681135 6.876337 48 H 7.049106 7.595932 8.616022 6.950691 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309096 6.827687 4.543822 4.997731 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177970 25 C 4.912270 4.342232 7.250689 5.585237 5.076682 26 C 9.127132 9.158309 2.511244 10.494082 10.524983 27 C 8.141426 7.607233 2.482764 9.440180 8.975464 28 C 10.326670 10.156574 3.780619 11.685544 11.535632 29 C 9.462893 8.776589 3.762792 10.744847 10.134643 30 C 10.483244 9.991343 4.273867 11.805493 11.364379 31 C 11.829922 11.210462 5.702423 13.137645 12.573653 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122093 4.798434 4.169408 5.116614 35 H 4.551066 3.846277 4.098308 5.569257 4.994403 36 H 3.348167 3.009694 5.347770 4.130166 3.848999 37 H 4.528228 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715133 4.803164 7.102581 4.405546 5.371468 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798576 4.892436 7.953250 6.368212 5.533496 45 H 9.240332 9.540987 2.745890 10.611608 10.883466 46 H 7.391789 6.661216 2.670874 8.643292 8.014876 47 H 11.250932 11.180287 4.655777 12.619522 12.558979 48 H 9.811062 8.868328 4.630101 11.037139 10.191578 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078019 8.854795 0.000000 24 C 7.823402 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946822 0.000000 26 C 8.830241 3.025628 11.106183 1.403779 9.024800 27 C 8.032811 3.778118 9.783940 1.403216 7.807753 28 C 9.876293 4.409611 12.213750 2.425955 9.857727 29 C 9.167379 4.960032 11.019373 2.426836 8.751893 30 C 10.034431 5.219198 12.180149 2.803776 9.737812 31 C 11.263282 6.624126 13.451891 4.232350 10.817612 32 H 4.950270 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824898 6.132039 4.663770 3.871284 34 H 2.646806 4.614909 5.108097 6.065289 4.137732 35 H 6.410599 4.871278 5.727708 4.901456 6.527717 36 H 6.153628 5.781506 4.316254 6.398551 6.582296 37 H 7.009711 4.634059 5.932967 5.355664 7.593195 38 H 3.677149 5.671177 5.124531 5.635066 3.138957 39 H 4.687802 7.285978 3.372928 7.434840 4.276843 40 H 5.058139 8.515187 2.162733 9.989958 6.336339 41 H 5.779376 9.439992 2.145523 9.850649 5.539573 42 H 1.081145 6.945167 5.175759 8.213039 3.150613 43 H 7.615004 1.080595 9.826187 2.948847 8.471501 44 H 3.136743 8.480615 6.223376 8.508382 1.081491 45 H 8.948849 2.727889 11.342886 2.165832 9.369464 46 H 7.466658 4.044491 8.888283 2.147339 7.141131 47 H 10.706381 5.068263 13.198814 3.408811 10.746609 48 H 9.522014 5.902193 11.179448 3.409985 8.886708 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520830 8.394509 33 H 5.709001 5.019877 6.821915 6.254541 7.062790 34 H 7.066311 6.557720 8.293663 7.863565 8.651871 35 H 6.254992 4.669785 7.192700 5.859593 7.028243 36 H 7.706559 6.350949 8.763828 7.593406 8.719450 37 H 6.541209 5.516483 7.632891 6.771337 7.738064 38 H 6.935128 5.328732 7.797748 6.404028 7.570779 39 H 8.812855 7.053856 9.703380 8.130878 9.404696 40 H 11.149481 10.261820 12.389678 11.593932 12.599075 41 H 11.223925 9.516639 12.161607 10.598255 11.881840 42 H 9.152586 8.580152 10.278436 9.770432 10.565456 43 H 2.917212 4.325201 4.254248 5.325424 5.300693 44 H 9.583794 8.221522 10.304598 9.045172 10.061204 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382559 3.251914 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716688 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740632 4.034336 2.600976 3.460924 3.492642 39 H 10.555170 4.319268 4.530194 4.581161 3.546194 40 H 13.957909 4.494146 6.149626 4.650795 6.438289 41 H 13.028267 5.806229 6.602099 6.116078 5.556466 42 H 11.840132 4.914940 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667256 5.397764 5.926846 44 H 11.044447 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868288 7.052326 6.736059 46 H 4.596569 5.573803 4.582358 6.085399 3.783625 47 H 2.676179 8.956407 7.685793 9.113599 8.221456 48 H 2.676178 8.048919 6.775344 8.409833 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420192 7.187041 4.508453 5.357792 4.701605 43 H 6.815403 5.592369 6.667638 8.347286 9.354827 44 H 7.266327 8.338926 3.662991 4.661170 7.154565 45 H 8.031581 6.781804 7.433662 9.307556 11.178277 46 H 5.501280 4.870181 4.465296 6.052563 9.516689 47 H 9.757910 8.562256 8.810775 10.753829 13.285717 48 H 7.826666 7.162473 6.520219 8.117445 11.943672 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610399 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654940 9.149029 2.249732 10.010201 0.000000 46 H 8.508127 8.074539 4.798810 7.531677 4.298448 47 H 13.207338 11.061457 4.700638 11.199033 2.451514 48 H 10.550395 10.211724 6.348172 9.065173 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118660977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2822 2624. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003126 -0.000002128 2 9 0.000000306 -0.000002321 -0.000000770 3 9 -0.000000182 0.000001408 -0.000000219 4 8 -0.000000200 0.000001481 0.000000608 5 7 -0.000000025 -0.000001011 0.000002986 6 7 0.000000056 -0.000000249 -0.000001370 7 7 -0.000000170 0.000000353 0.000003763 8 7 -0.000000086 -0.000001127 0.000005275 9 7 -0.000000303 0.000002429 -0.000000022 10 6 -0.000000029 0.000000060 0.000000100 11 6 0.000000102 -0.000000369 -0.000001668 12 6 0.000000125 -0.000001356 0.000001313 13 6 -0.000000072 0.000000412 -0.000000001 14 6 -0.000000022 0.000001093 -0.000002851 15 6 0.000000173 -0.000001075 -0.000001654 16 6 0.000000127 -0.000000772 -0.000000437 17 6 -0.000000224 0.000001986 0.000000377 18 6 0.000000208 -0.000001193 -0.000001464 19 6 0.000000092 -0.000000488 -0.000000482 20 6 -0.000000295 0.000002350 0.000000261 21 6 0.000000107 -0.000001904 0.000003830 22 6 0.000000407 -0.000002822 -0.000001836 23 6 -0.000000123 0.000001093 -0.000000130 24 6 0.000000111 -0.000000436 -0.000001176 25 6 -0.000000222 0.000000266 0.000005123 26 6 0.000000220 -0.000001345 -0.000001295 27 6 -0.000000105 0.000001232 -0.000000745 28 6 0.000000117 -0.000000614 -0.000001004 29 6 -0.000000212 0.000001973 -0.000000444 30 6 -0.000000127 0.000001046 -0.000000568 31 6 -0.000000208 0.000001820 -0.000000268 32 1 0.000000255 -0.000001349 -0.000002137 33 1 0.000000117 -0.000001494 0.000001436 34 1 0.000000272 -0.000002500 0.000000877 35 1 -0.000000156 0.000002070 -0.000002448 36 1 -0.000000074 0.000001575 -0.000002911 37 1 0.000000071 0.000000723 -0.000004107 38 1 -0.000000251 0.000001547 0.000001797 39 1 -0.000000385 0.000002947 0.000000652 40 1 0.000000206 -0.000001460 -0.000000820 41 1 -0.000000455 0.000003571 0.000000531 42 1 0.000000237 -0.000003034 0.000003433 43 1 0.000000542 -0.000003808 -0.000002012 44 1 -0.000000376 0.000001198 0.000006075 45 1 0.000000381 -0.000002639 -0.000001605 46 1 -0.000000208 0.000001929 -0.000000651 47 1 0.000000200 -0.000001327 -0.000001096 48 1 -0.000000385 0.000003262 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 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= 4.55D-12 DEPred=-6.10D-12 R=-7.46D-01 Trust test=-7.46D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.40857300D-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: 0.76762 0.23238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 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A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 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-3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00000 0.00000 -0.00000 -3.11765 D90 0.02430 -0.00000 -0.00000 0.00000 -0.00000 0.02430 D91 0.02308 -0.00000 -0.00000 0.00000 -0.00000 0.02308 D92 -3.11816 -0.00000 -0.00000 0.00000 -0.00000 -3.11816 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.375404D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714677 2.562757 2 9 0 -3.569174 -1.142502 1.732030 3 9 0 -7.010383 -1.112130 -1.438026 4 8 0 -0.873535 0.290048 -1.258585 5 7 0 -2.130546 2.040722 0.730538 6 7 0 1.550232 -1.017785 0.229944 7 7 0 -1.823193 2.743058 -0.382409 8 7 0 -3.484565 3.761612 0.750822 9 7 0 8.660744 0.930147 -1.670601 10 6 0 -1.561269 -0.209899 -0.138845 11 6 0 -0.886744 -1.562352 0.256227 12 6 0 -1.438022 0.801600 1.025495 13 6 0 -3.038199 -0.457646 -0.476214 14 6 0 -0.805340 -2.513845 -0.940635 15 6 0 0.478388 -1.383435 0.866273 16 6 0 -3.968977 -0.907366 0.461949 17 6 0 -3.519363 -0.242660 -1.770085 18 6 0 2.652129 -0.968649 1.055301 19 6 0 -5.304183 -1.134723 0.170922 20 6 0 -4.851019 -0.456757 -2.113536 21 6 0 -3.121961 2.659740 1.390048 22 6 0 2.404190 -1.316182 2.361075 23 6 0 -5.722444 -0.899763 -1.130603 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665486 3.762672 -0.326762 26 6 0 5.113888 -0.523101 1.273424 27 6 0 4.033615 -0.211613 -0.863685 28 6 0 6.325801 -0.139709 0.723533 29 6 0 5.240583 0.173411 -1.425467 30 6 0 6.396673 0.211810 -0.633145 31 6 0 7.644508 0.607709 -1.204982 32 1 0 -1.527094 -2.012024 1.021020 33 1 0 -0.380012 1.026582 1.182298 34 1 0 -1.859185 0.401379 1.947532 35 1 0 -0.152175 -2.100709 -1.710640 36 1 0 -1.796863 -2.678091 -1.370169 37 1 0 -0.403991 -3.479860 -0.623406 38 1 0 -1.072144 1.245325 -1.315337 39 1 0 -2.815610 0.095410 -2.522218 40 1 0 -5.989095 -1.482393 0.935033 41 1 0 -5.210906 -0.286375 -3.121922 42 1 0 -3.535365 2.283120 2.315320 43 1 0 3.087302 -1.361172 3.197148 44 1 0 -2.679772 4.528947 -1.089809 45 1 0 5.081126 -0.792733 2.323743 46 1 0 3.135058 -0.242854 -1.469291 47 1 0 7.219533 -0.111097 1.337585 48 1 0 5.294155 0.445182 -2.474375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076032 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130622 4.811776 7 N 5.930794 4.755720 6.548568 2.772506 1.351440 8 N 7.156597 5.002025 6.401235 4.786120 2.189804 9 N 9.352697 12.862530 15.805354 9.564620 11.110841 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980050 4.400988 5.660015 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959385 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140563 5.872928 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141176 5.200954 6.618793 25 C 7.072927 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437719 6.551451 7.703878 27 C 4.977163 8.087440 11.095526 4.948508 6.753624 28 C 6.077531 9.996659 13.545174 7.479567 8.732933 29 C 6.294672 9.450568 12.318236 6.117507 7.903717 30 C 6.767082 10.331811 13.496288 7.297480 8.827118 31 C 8.191656 11.723307 14.757302 8.524132 10.067345 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596913 2.072905 34 H 3.416393 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944292 6.934451 2.537802 5.198534 36 H 4.784361 3.888799 5.444045 3.110440 5.176052 37 H 3.821336 4.585815 7.064995 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866907 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186139 6.699477 44 H 8.006094 6.396807 7.120196 4.610774 3.131544 45 H 4.433168 8.677566 12.667182 7.033027 7.910435 46 H 4.909699 7.483619 10.182661 4.049346 6.146589 47 H 6.775565 10.845072 14.532604 8.508746 9.613678 48 H 7.118542 9.938470 12.445919 6.288292 8.242779 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717231 12.703898 0.000000 10 C 3.235757 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453255 1.547258 13 C 4.676122 3.424842 4.416672 11.841360 1.535096 14 C 3.026082 5.383556 7.029981 10.099539 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317745 4.702919 12.939632 2.577687 17 C 5.504701 3.703667 4.731847 12.236846 2.548755 18 C 1.377609 5.989348 7.754166 6.865815 4.444594 19 C 6.855667 5.240291 5.255605 14.236365 3.867901 20 C 6.839786 4.733218 5.278861 13.589976 3.844840 21 C 6.058004 2.198941 1.324467 12.295983 3.606674 22 C 2.315168 6.471081 7.940676 7.774630 4.816464 23 C 7.399786 5.388330 5.502388 14.509179 4.332998 24 C 2.454814 6.710194 8.605041 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752132 4.127460 26 C 3.746092 7.844276 9.621085 4.833157 6.830104 27 C 2.830747 6.577531 8.655413 4.833741 5.641642 28 C 4.880646 8.714331 10.557667 3.511186 7.934387 29 C 4.216399 7.588675 9.681923 3.511445 6.933074 30 C 5.073934 8.604434 10.590341 2.591977 7.984423 31 C 6.468496 9.740313 11.731519 1.163402 9.303304 32 H 3.329302 4.966698 6.102423 10.940441 2.143387 33 H 2.968545 2.734477 4.159905 9.480696 2.160943 34 H 4.072869 3.303541 3.919839 11.137298 2.194398 35 H 2.799426 5.293258 7.178470 9.319616 2.833946 36 H 4.064483 5.510464 6.986896 11.066670 2.768327 37 H 3.257147 6.387246 7.988576 10.134802 3.502390 38 H 3.792943 1.917716 4.052220 9.744468 1.934181 39 H 5.279600 3.545944 4.959973 11.538143 2.710545 40 H 7.586466 6.078225 5.814309 15.074066 4.730549 41 H 7.581752 5.306505 5.862132 14.000320 4.714281 42 H 6.411557 3.228129 2.153177 12.902061 4.016855 43 H 3.359286 7.332864 8.684289 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912010 4.961052 45 H 4.111186 8.215516 9.827879 5.633539 7.108125 46 H 2.449406 5.889078 8.048855 5.652403 4.881257 47 H 5.847215 9.637192 11.398240 3.494347 8.904611 48 H 4.844644 7.766158 9.923031 3.495020 7.271910 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585997 6.197329 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583211 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689083 8.337988 6.625887 4.732209 27 C 5.223852 5.876599 7.086694 5.359261 4.123780 28 C 7.366348 7.826506 9.445898 7.697997 5.979922 29 C 6.586737 7.141821 8.356886 6.633973 5.509477 30 C 7.548959 8.030030 9.459895 7.706668 6.310242 31 C 8.923371 9.354409 10.760405 9.011876 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835688 8.595085 6.947580 4.863984 46 H 4.570928 5.312995 6.256313 4.578604 3.716676 47 H 8.305853 8.711124 10.422621 8.681133 6.876337 48 H 7.049106 7.595943 8.616025 6.950687 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309094 6.827692 4.543821 4.997729 22 C 6.662661 7.301192 1.373789 8.015530 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177970 25 C 4.912270 4.342231 7.250691 5.585238 5.076681 26 C 9.127134 9.158309 2.511244 10.494084 10.524983 27 C 8.141428 7.607234 2.482764 9.440181 8.975464 28 C 10.326673 10.156574 3.780619 11.685545 11.535631 29 C 9.462896 8.776590 3.762792 10.744848 10.134643 30 C 10.483247 9.991344 4.273867 11.805495 11.364379 31 C 11.829925 11.210463 5.702423 13.137647 12.573653 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749149 34 H 2.893266 4.122093 4.798438 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102586 4.405543 5.371465 43 H 7.581446 8.341013 2.220576 8.923360 9.593658 44 H 5.798577 4.892436 7.953252 6.368212 5.533496 45 H 9.240334 9.540986 2.745890 10.611609 10.883466 46 H 7.391791 6.661217 2.670874 8.643294 8.014876 47 H 11.250934 11.180287 4.655777 12.619524 12.558979 48 H 9.811065 8.868329 4.630101 11.037141 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823410 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632890 7.946828 0.000000 26 C 8.830248 3.025628 11.106183 1.403779 9.024805 27 C 8.032823 3.778118 9.783940 1.403216 7.807764 28 C 9.876303 4.409611 12.213751 2.425955 9.857735 29 C 9.167393 4.960032 11.019374 2.426836 8.751906 30 C 10.034443 5.219198 12.180150 2.803776 9.737824 31 C 11.263297 6.624126 13.451892 4.232350 10.817626 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824897 6.132039 4.663777 3.871284 34 H 2.646806 4.614910 5.108097 6.065296 4.137732 35 H 6.410598 4.871278 5.727705 4.901454 6.527717 36 H 6.153626 5.781507 4.316252 6.398549 6.582296 37 H 7.009710 4.634060 5.932966 5.355661 7.593195 38 H 3.677149 5.671175 5.124531 5.635067 3.138957 39 H 4.687800 7.285976 3.372928 7.434839 4.276841 40 H 5.058138 8.515189 2.162733 9.989960 6.336340 41 H 5.779373 9.439992 2.145523 9.850648 5.539572 42 H 1.081145 6.945169 5.175756 8.213048 3.150613 43 H 7.615004 1.080595 9.826187 2.948847 8.471499 44 H 3.136743 8.480612 6.223376 8.508387 1.081491 45 H 8.948854 2.727889 11.342887 2.165832 9.369466 46 H 7.466670 4.044491 8.888284 2.147339 7.141143 47 H 10.706390 5.068263 13.198815 3.408811 10.746615 48 H 9.522029 5.902193 11.179448 3.409985 8.886724 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709007 5.019888 6.821923 6.254552 7.062800 34 H 7.066317 6.557728 8.293669 7.863574 8.651880 35 H 6.254991 4.669782 7.192698 5.859590 7.028240 36 H 7.706558 6.350946 8.763826 7.593403 8.719447 37 H 6.541206 5.516477 7.632887 6.771330 7.738059 38 H 6.935128 5.328737 7.797750 6.404034 7.570784 39 H 8.812854 7.053856 9.703380 8.130879 9.404696 40 H 11.149483 10.261821 12.389681 11.593934 12.599077 41 H 11.223924 9.516638 12.161606 10.598254 11.881839 42 H 9.152594 8.580164 10.278447 9.770446 10.565469 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583798 8.221532 10.304605 9.045185 10.061215 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382570 3.251913 0.000000 34 H 10.015043 2.606381 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045705 2.473871 4.854808 4.877635 1.774132 38 H 8.740638 4.034336 2.600976 3.460924 3.492643 39 H 10.555170 4.319270 4.530194 4.581161 3.546193 40 H 13.957912 4.494146 6.149626 4.650796 6.438286 41 H 13.028266 5.806230 6.602098 6.116078 5.556463 42 H 11.840147 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667254 5.397765 5.926847 44 H 11.044461 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844876 5.868290 7.052330 6.736059 46 H 4.596569 5.573803 4.582370 6.085408 3.783620 47 H 2.676179 8.956407 7.685799 9.113605 8.221455 48 H 2.676178 8.048919 6.775357 8.409843 6.060311 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701603 43 H 6.815404 5.592370 6.667634 8.347284 9.354830 44 H 7.266328 8.338926 3.662991 4.661169 7.154566 45 H 8.031581 6.781802 7.433661 9.307555 11.178279 46 H 5.501277 4.870174 4.465303 6.052564 9.516691 47 H 9.757909 8.562253 8.810777 10.753828 13.285720 48 H 7.826662 7.162466 6.520227 8.117446 11.943674 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807189 4.167815 9.291428 0.000000 45 H 11.654938 9.149035 2.249732 10.010202 0.000000 46 H 8.508126 8.074551 4.798810 7.531689 4.298448 47 H 13.207337 11.061467 4.700638 11.199039 2.451514 48 H 10.550394 10.211739 6.348172 9.065190 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117281473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3086 2005. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003123 -0.000002206 2 9 0.000000302 -0.000002315 -0.000000779 3 9 -0.000000229 0.000001406 -0.000000229 4 8 -0.000000213 0.000001518 0.000000613 5 7 -0.000000092 -0.000000883 0.000002946 6 7 -0.000000062 -0.000000248 -0.000001409 7 7 -0.000000223 0.000000260 0.000003870 8 7 -0.000000189 -0.000001060 0.000005384 9 7 -0.000000336 0.000002430 -0.000000005 10 6 -0.000000083 0.000000040 0.000000136 11 6 0.000000131 -0.000000347 -0.000001641 12 6 0.000000109 -0.000001324 0.000001317 13 6 -0.000000138 0.000000395 -0.000000039 14 6 -0.000000026 0.000001096 -0.000002852 15 6 0.000000146 -0.000001096 -0.000001618 16 6 0.000000203 -0.000000733 -0.000000522 17 6 -0.000000137 0.000001973 0.000000500 18 6 0.000000287 -0.000001192 -0.000001411 19 6 0.000000111 -0.000000490 -0.000000429 20 6 -0.000000272 0.000002362 0.000000216 21 6 0.000000255 -0.000002082 0.000003834 22 6 0.000000374 -0.000002847 -0.000001784 23 6 -0.000000132 0.000001087 -0.000000110 24 6 0.000000124 -0.000000433 -0.000001201 25 6 -0.000000103 0.000000245 0.000004979 26 6 0.000000250 -0.000001352 -0.000001269 27 6 -0.000000105 0.000001244 -0.000000790 28 6 0.000000110 -0.000000619 -0.000000995 29 6 -0.000000224 0.000001976 -0.000000441 30 6 -0.000000154 0.000001045 -0.000000556 31 6 -0.000000128 0.000001837 -0.000000307 32 1 0.000000276 -0.000001348 -0.000002157 33 1 0.000000092 -0.000001499 0.000001435 34 1 0.000000294 -0.000002486 0.000000849 35 1 -0.000000163 0.000002060 -0.000002443 36 1 -0.000000062 0.000001573 -0.000002911 37 1 0.000000070 0.000000719 -0.000004112 38 1 -0.000000235 0.000001522 0.000001788 39 1 -0.000000406 0.000002934 0.000000644 40 1 0.000000194 -0.000001456 -0.000000821 41 1 -0.000000467 0.000003569 0.000000516 42 1 0.000000236 -0.000003000 0.000003418 43 1 0.000000553 -0.000003811 -0.000002008 44 1 -0.000000394 0.000001230 0.000006061 45 1 0.000000383 -0.000002648 -0.000001604 46 1 -0.000000220 0.000001929 -0.000000647 47 1 0.000000201 -0.000001331 -0.000001093 48 1 -0.000000389 0.000003273 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001646 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-7.73492586D-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= 4.19018967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.274690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714716 2.562759 2 9 0 -3.569170 -1.142471 1.732046 3 9 0 -7.010393 -1.112118 -1.437995 4 8 0 -0.873534 0.290013 -1.258603 5 7 0 -2.130518 2.040725 0.730503 6 7 0 1.550225 -1.017793 0.229953 7 7 0 -1.823168 2.743040 -0.382457 8 7 0 -3.484519 3.761629 0.750774 9 7 0 8.660713 0.930233 -1.670578 10 6 0 -1.561266 -0.209914 -0.138853 11 6 0 -0.886749 -1.562367 0.256234 12 6 0 -1.438004 0.801600 1.025473 13 6 0 -3.038200 -0.457653 -0.476211 14 6 0 -0.805351 -2.513873 -0.940618 15 6 0 0.478383 -1.383453 0.866279 16 6 0 -3.968976 -0.907351 0.461963 17 6 0 -3.519368 -0.242684 -1.770083 18 6 0 2.652124 -0.968667 1.055308 19 6 0 -5.304187 -1.134700 0.170946 20 6 0 -4.851027 -0.456775 -2.113524 21 6 0 -3.121920 2.659763 1.390013 22 6 0 2.404188 -1.316218 2.361077 23 6 0 -5.722451 -0.899758 -1.130581 24 6 0 3.948804 -0.565559 0.491516 25 6 0 -2.665449 3.762664 -0.326818 26 6 0 5.113897 -0.523184 1.273411 27 6 0 4.033583 -0.211516 -0.863652 28 6 0 6.325804 -0.139770 0.723523 29 6 0 5.240545 0.173531 -1.425430 30 6 0 6.396653 0.211852 -0.633129 31 6 0 7.644482 0.607775 -1.204963 32 1 0 -1.527103 -2.012027 1.021031 33 1 0 -0.379991 1.026575 1.182267 34 1 0 -1.859166 0.401395 1.947517 35 1 0 -0.152182 -2.100750 -1.710626 36 1 0 -1.796874 -2.678115 -1.370153 37 1 0 -0.404011 -3.479887 -0.623379 38 1 0 -1.072136 1.245291 -1.315368 39 1 0 -2.815615 0.095369 -2.522225 40 1 0 -5.989097 -1.482353 0.935066 41 1 0 -5.210917 -0.286405 -3.121912 42 1 0 -3.535319 2.283161 2.315295 43 1 0 3.087302 -1.361213 3.197150 44 1 0 -2.679734 4.528928 -1.089876 45 1 0 5.081154 -0.792902 2.323708 46 1 0 3.135013 -0.242697 -1.469241 47 1 0 7.219550 -0.111221 1.337558 48 1 0 5.294100 0.445381 -2.474319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611117 4.273458 6.297555 0.000000 5 N 5.076060 3.633943 6.201289 2.932839 0.000000 6 N 2.562360 5.336669 8.722106 3.130617 4.811752 7 N 5.930824 4.755716 6.548566 2.772505 1.351440 8 N 7.156625 5.002025 6.401243 4.786122 2.189804 9 N 9.352698 12.862503 15.805343 9.564595 11.110763 10 C 3.861593 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090261 6.369627 2.392952 3.841115 12 C 3.672725 2.969936 6.386119 2.407770 1.449832 13 C 5.017686 2.372193 4.139043 2.420108 2.919236 14 C 3.916121 4.081982 6.380819 2.822683 5.029222 15 C 1.749959 4.146120 7.839966 3.023788 4.306947 16 C 5.229516 1.352123 3.591934 3.738422 3.484708 17 C 6.259432 3.616214 3.612957 2.746965 3.660026 18 C 2.538004 6.260406 9.980049 4.400991 5.660001 19 C 6.536683 2.333962 2.345280 4.868686 4.524224 20 C 7.405273 4.111173 2.355563 4.136307 4.661241 21 C 5.959411 3.843696 6.111051 4.205487 1.342028 22 C 1.711999 6.008900 10.154258 5.140577 5.872938 23 C 7.497775 3.590287 1.341042 4.994391 5.001205 24 C 3.979136 7.641444 11.141173 5.200948 6.618760 25 C 7.072957 5.395922 6.623953 4.017274 2.090252 26 C 4.702435 8.717196 12.437724 6.551466 7.703890 27 C 4.977162 8.087409 11.095512 4.948466 6.753522 28 C 6.077532 9.996652 13.545176 7.479573 8.732926 29 C 6.294671 9.450534 12.318220 6.117464 7.903609 30 C 6.767082 10.331789 13.496280 7.297461 8.827055 31 C 8.191656 11.723283 14.757293 8.524109 10.067273 32 H 2.767170 2.330602 6.076439 3.305038 4.107714 33 H 3.271184 3.895879 7.443253 2.596913 2.072905 34 H 3.416415 2.313885 6.347248 3.356052 2.059650 35 H 4.384910 4.944300 6.934464 2.537798 5.198532 36 H 4.784350 3.888813 5.444054 3.110432 5.176053 37 H 3.821314 4.585823 7.065000 3.851767 5.940621 38 H 5.208365 4.606877 6.390251 0.977354 2.436899 39 H 6.469744 4.494320 4.497749 2.325146 3.851494 40 H 6.938205 2.570359 2.609892 5.841443 5.229011 41 H 8.360961 5.195102 2.599134 4.755741 5.453943 42 H 5.866930 3.475094 6.139320 4.881649 2.131621 43 H 2.446121 6.819311 11.113508 6.186154 6.699491 44 H 8.006124 6.396804 7.120197 4.610773 3.131545 45 H 4.433171 8.677578 12.667195 7.033062 7.910497 46 H 4.909696 7.483575 10.182639 4.049271 6.146438 47 H 6.775568 10.845072 14.532611 8.508763 9.613697 48 H 7.118540 9.938427 12.445896 6.288228 8.242630 6 7 8 9 10 6 N 0.000000 7 N 5.089076 0.000000 8 N 6.961521 2.254289 0.000000 9 N 7.613532 10.717150 12.703795 0.000000 10 C 3.235748 2.974538 4.501499 10.398797 0.000000 11 C 2.497218 4.452116 5.944570 10.053840 1.562112 12 C 3.587835 2.428952 3.609079 10.453197 1.547258 13 C 4.676117 3.424840 4.416677 11.841339 1.535096 14 C 3.026092 5.383553 7.029984 10.099559 2.553912 15 C 1.299024 4.887169 6.495367 8.873518 2.558838 16 C 5.525180 4.317742 4.702922 12.939610 2.577687 17 C 5.504699 3.703667 4.731855 12.236830 2.548754 18 C 1.377609 5.989339 7.754149 6.865815 4.444590 19 C 6.855663 5.240288 5.255610 14.236347 3.867901 20 C 6.839785 4.733217 5.278871 13.589964 3.844841 21 C 6.057978 2.198941 1.324467 12.295891 3.606676 22 C 2.315168 6.471098 7.940685 7.774631 4.816471 23 C 7.399784 5.388328 5.502396 14.509166 4.332998 24 C 2.454814 6.710165 8.605002 5.395752 5.557402 25 C 6.398021 1.323694 1.353544 11.752035 4.127460 26 C 3.746091 7.844297 9.621098 4.833156 6.830111 27 C 2.830746 6.577423 8.655294 4.833741 5.641602 28 C 4.880645 8.714330 10.557656 3.511186 7.934386 29 C 4.216398 7.588559 9.681790 3.511445 6.933033 30 C 5.073933 8.604371 10.590262 2.591977 7.984401 31 C 6.468494 9.740240 11.731426 1.163402 9.303279 32 H 3.329302 4.966699 6.102427 10.940441 2.143387 33 H 2.968514 2.734479 4.159904 9.480630 2.160942 34 H 4.072846 3.303540 3.919839 11.137241 2.194398 35 H 2.799434 5.293254 7.178471 9.319634 2.833946 36 H 4.064490 5.510459 6.986900 11.066688 2.768326 37 H 3.257164 6.387244 7.988578 10.134841 3.502389 38 H 3.792933 1.917714 4.052221 9.744424 1.934181 39 H 5.279599 3.545945 4.959982 11.538129 2.710545 40 H 7.586461 6.078222 5.814312 15.074047 4.730549 41 H 7.581753 5.306505 5.862144 14.000311 4.714281 42 H 6.411530 3.228129 2.153177 12.901969 4.016859 43 H 3.359286 7.332885 8.684301 7.746509 5.836402 44 H 7.099339 2.103222 2.150447 11.911908 4.961052 45 H 4.111185 8.215588 9.827951 5.633539 7.108152 46 H 2.449405 5.888912 8.048683 5.652404 4.881193 47 H 5.847214 9.637221 11.398262 3.494347 8.904620 48 H 4.844643 7.765992 9.922846 3.495020 7.271854 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906165 3.070721 0.000000 15 C 1.505905 2.910728 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815321 4.491007 17 C 3.574661 3.638370 1.397083 3.634859 4.922780 18 C 3.676224 4.456892 5.914936 4.280831 2.221020 19 C 4.438910 4.407589 2.451918 4.834999 5.829535 20 C 4.749062 4.804741 2.442773 4.687735 6.175805 21 C 4.909971 2.534015 3.634292 6.129016 5.439124 22 C 3.914234 4.586004 6.197332 4.757806 2.438785 23 C 5.074083 5.089172 2.798011 5.178738 6.532362 24 C 4.942829 5.583183 7.054528 5.333753 3.585139 25 C 5.644438 3.478967 4.239380 6.575077 6.147331 26 C 6.174326 6.689090 8.337994 6.625878 4.732209 27 C 5.223851 5.876518 7.086664 5.359297 4.123778 28 C 7.366347 7.826498 9.445898 7.697994 5.979922 29 C 6.586735 7.141738 8.356856 6.634007 5.509476 30 C 7.548958 8.029982 9.459878 7.706684 6.310241 31 C 8.923369 9.354355 10.760386 9.011894 7.720622 32 H 1.094149 2.815041 2.634620 2.149615 2.107374 33 H 2.795882 1.092973 3.466923 4.149981 2.577767 34 H 2.768103 1.089820 2.828876 4.236820 3.133511 35 H 2.167484 4.190849 3.542972 1.090969 2.748194 36 H 2.172178 4.239838 2.696381 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787205 3.751531 39 H 3.766755 3.870754 2.131092 3.653873 4.951696 40 H 5.147929 5.092844 3.427755 5.608337 6.468602 41 H 5.633683 5.711342 3.427793 5.397099 7.034012 42 H 5.103209 2.873569 3.943564 6.408217 5.626145 43 H 4.947983 5.465559 7.199428 5.796766 3.498559 44 H 6.490815 4.462014 5.036971 7.289488 6.982585 45 H 6.362578 6.835735 8.595106 6.947554 4.863985 46 H 4.570926 5.312875 6.256266 4.578663 3.716673 47 H 8.305852 8.711136 10.422630 8.681121 6.876337 48 H 7.049104 7.595832 8.615981 6.950736 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647916 6.826214 0.000000 19 C 1.385340 2.783678 8.007031 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781941 4.309103 6.827673 4.543827 4.997739 22 C 6.662660 7.301197 1.373790 8.015527 8.567314 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925209 7.809780 1.470284 9.276019 9.177968 25 C 4.912270 4.342235 7.250680 5.585238 5.076685 26 C 9.127136 9.158318 2.511244 10.494086 10.524992 27 C 8.141401 7.607211 2.482763 9.440159 8.975447 28 C 10.326670 10.156578 3.780619 11.685543 11.535636 29 C 9.462867 8.776565 3.762792 10.744825 10.134624 30 C 10.483230 9.991333 4.273867 11.805481 11.364371 31 C 11.829905 11.210449 5.702423 13.137631 12.573643 32 H 2.737811 3.858758 4.307634 3.969724 4.826253 33 H 4.140014 4.492558 3.631919 5.471890 5.749151 34 H 2.893265 4.122094 4.798421 4.169408 5.116615 35 H 4.551073 3.846282 4.098309 5.569265 4.994410 36 H 3.348176 3.009693 5.347771 4.130176 3.849001 37 H 4.528233 4.636795 4.296996 5.490226 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352770 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657311 1.083441 3.411878 41 H 3.843456 2.165801 8.929842 3.401649 1.084155 42 H 3.715140 4.803172 7.102564 4.405554 5.371478 43 H 7.581444 8.341019 2.220576 8.923357 9.593662 44 H 5.798575 4.892438 7.953243 6.368211 5.533498 45 H 9.240349 9.541008 2.745891 10.611621 10.883485 46 H 7.391751 6.661178 2.670873 8.643262 8.014847 47 H 11.250939 11.180299 4.655777 12.619528 12.558990 48 H 9.811026 8.868292 4.630101 11.037108 10.191549 21 22 23 24 25 21 C 0.000000 22 C 6.876719 0.000000 23 C 5.078026 8.854795 0.000000 24 C 7.823371 2.538619 9.812037 0.000000 25 C 2.090996 7.662966 5.632892 7.946794 0.000000 26 C 8.830256 3.025630 11.106188 1.403779 9.024824 27 C 8.032713 3.778118 9.783923 1.403216 7.807646 28 C 9.876289 4.409613 12.213752 2.425954 9.857730 29 C 9.167273 4.960032 11.019355 2.426836 8.751776 30 C 10.034371 5.219199 12.180140 2.803776 9.737751 31 C 11.263212 6.624127 13.451880 4.232350 10.817539 32 H 4.950273 4.211286 4.844329 5.688428 6.038177 33 H 3.198224 3.824909 6.132039 4.663742 3.871284 34 H 2.646806 4.614912 5.108098 6.065266 4.137732 35 H 6.410600 4.871272 5.727716 4.901462 6.527715 36 H 6.153633 5.781502 4.316260 6.398556 6.582295 37 H 7.009713 4.634050 5.932970 5.355679 7.593195 38 H 3.677150 5.671191 5.124530 5.635055 3.138957 39 H 4.687808 7.285984 3.372928 7.434839 4.276847 40 H 5.058143 8.515184 2.162733 9.989951 6.336339 41 H 5.779384 9.439996 2.145523 9.850649 5.539577 42 H 1.081145 6.945170 5.175769 8.213007 3.150613 43 H 7.615013 1.080595 9.826187 2.948848 8.471518 44 H 3.136743 8.480630 6.223377 8.508355 1.081491 45 H 8.948916 2.727893 11.342902 2.165832 9.369543 46 H 7.466513 4.044489 8.888256 2.147339 7.140967 47 H 10.706405 5.068266 13.198822 3.408811 10.746644 48 H 9.521866 5.902193 11.179420 3.409985 8.886538 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141262 8.078491 7.520831 8.394509 33 H 5.709016 5.019790 6.821913 6.254454 7.062743 34 H 7.066319 6.557654 8.293658 7.863498 8.651832 35 H 6.254980 4.669818 7.192693 5.859625 7.028254 36 H 7.706550 6.350976 8.763823 7.593433 8.719461 37 H 6.541193 5.516541 7.632885 6.771393 7.738091 38 H 6.935148 5.328668 7.797756 6.403962 7.570750 39 H 8.812866 7.053833 9.703387 8.130854 9.404686 40 H 11.149482 10.261800 12.389676 11.593911 12.599062 41 H 11.223935 9.516624 12.161613 10.598239 11.881834 42 H 9.152597 8.580059 10.278429 9.770331 10.565396 43 H 2.917216 4.325200 4.254251 5.325424 5.300695 44 H 9.583822 8.221412 10.304604 9.045048 10.061141 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382507 3.251917 0.000000 34 H 10.014991 2.606386 1.778881 0.000000 35 H 8.269206 3.059450 4.266250 4.749372 0.000000 36 H 9.998178 2.496840 4.716686 4.527052 1.776031 37 H 9.045742 2.473870 4.854805 4.877636 1.774132 38 H 8.740597 4.034337 2.600977 3.460924 3.492640 39 H 10.555158 4.319264 4.530195 4.581162 3.546196 40 H 13.957895 4.494145 6.149626 4.650795 6.438298 41 H 13.028259 5.806224 6.602100 6.116079 5.556472 42 H 11.840063 4.914946 3.580344 2.546723 6.846338 43 H 6.635012 5.143130 4.667269 5.397769 5.926840 44 H 11.044370 6.969116 4.766333 5.189954 7.122253 45 H 4.580837 6.844873 5.868346 7.052369 6.736032 46 H 4.596570 5.573806 4.582226 6.085303 3.783686 47 H 2.676179 8.956405 7.685813 9.113612 8.221441 48 H 2.676178 8.048921 6.775228 8.409743 6.060363 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990158 4.822089 0.000000 39 H 3.171327 4.712102 2.412165 0.000000 40 H 4.931390 6.132869 6.056484 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300573 42 H 6.420201 7.187046 4.508455 5.357799 4.701613 43 H 6.815399 5.592359 6.667654 8.347293 9.354824 44 H 7.266324 8.338924 3.662990 4.661173 7.154563 45 H 8.031557 6.781758 7.433713 9.307580 11.178288 46 H 5.501327 4.870274 4.465186 6.052523 9.516660 47 H 9.757897 8.562235 8.810801 10.753843 13.285721 48 H 7.826706 7.162554 6.520122 8.117406 11.943643 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485523 7.610404 0.000000 44 H 5.807193 4.167815 9.291450 0.000000 45 H 11.654958 9.149090 2.249738 10.010285 0.000000 46 H 8.508101 8.074404 4.798808 7.531507 4.298448 47 H 13.207350 11.061477 4.700642 11.199074 2.451514 48 H 10.550369 10.211586 6.348172 9.064991 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741234 0.0623015 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3126191550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 768. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000489 -0.000003207 -0.000001899 2 9 0.000000349 -0.000002335 -0.000000714 3 9 -0.000000056 0.000001431 -0.000000189 4 8 -0.000000186 0.000001491 0.000000608 5 7 0.000000134 -0.000001147 0.000002874 6 7 0.000000242 -0.000000209 -0.000001339 7 7 -0.000000146 0.000000521 0.000003688 8 7 0.000000063 -0.000001085 0.000005208 9 7 -0.000000223 0.000002432 -0.000000052 10 6 0.000000050 0.000000167 -0.000000015 11 6 0.000000118 -0.000000436 -0.000001732 12 6 0.000000109 -0.000001409 0.000001315 13 6 0.000000092 0.000000430 0.000000173 14 6 -0.000000019 0.000001130 -0.000002850 15 6 0.000000269 -0.000001006 -0.000001750 16 6 0.000000026 -0.000000819 -0.000000345 17 6 -0.000000430 0.000002007 0.000000101 18 6 0.000000186 -0.000001239 -0.000001528 19 6 -0.000000006 -0.000000487 -0.000000586 20 6 -0.000000275 0.000002339 0.000000327 21 6 -0.000000152 -0.000001704 0.000003838 22 6 0.000000396 -0.000002719 -0.000002007 23 6 -0.000000161 0.000001081 -0.000000147 24 6 0.000000030 -0.000000459 -0.000001141 25 6 -0.000000332 0.000000157 0.000005209 26 6 0.000000071 -0.000001362 -0.000001315 27 6 -0.000000153 0.000001176 -0.000000586 28 6 0.000000156 -0.000000595 -0.000000981 29 6 -0.000000238 0.000001971 -0.000000519 30 6 -0.000000093 0.000001040 -0.000000549 31 6 -0.000000241 0.000001838 -0.000000270 32 1 0.000000174 -0.000001366 -0.000002099 33 1 0.000000174 -0.000001511 0.000001429 34 1 0.000000246 -0.000002543 0.000000938 35 1 -0.000000156 0.000002076 -0.000002435 36 1 -0.000000111 0.000001573 -0.000002918 37 1 0.000000076 0.000000718 -0.000004086 38 1 -0.000000269 0.000001525 0.000001849 39 1 -0.000000368 0.000002959 0.000000648 40 1 0.000000224 -0.000001455 -0.000000824 41 1 -0.000000429 0.000003567 0.000000575 42 1 0.000000223 -0.000003101 0.000003493 43 1 0.000000500 -0.000003810 -0.000002024 44 1 -0.000000361 0.000001144 0.000006124 45 1 0.000000377 -0.000002619 -0.000001627 46 1 -0.000000200 0.000001915 -0.000000654 47 1 0.000000206 -0.000001318 -0.000001103 48 1 -0.000000372 0.000003252 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006124 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000048 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.09D-11 DEPred=-6.27D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.71789071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21448 0.78552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.749483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714693 2.562756 2 9 0 -3.569172 -1.142492 1.732034 3 9 0 -7.010387 -1.112124 -1.438015 4 8 0 -0.873535 0.290038 -1.258591 5 7 0 -2.130536 2.040723 0.730528 6 7 0 1.550230 -1.017788 0.229946 7 7 0 -1.823185 2.743052 -0.382423 8 7 0 -3.484549 3.761617 0.750811 9 7 0 8.660735 0.930175 -1.670592 10 6 0 -1.561268 -0.209904 -0.138848 11 6 0 -0.886746 -1.562358 0.256227 12 6 0 -1.438016 0.801599 1.025488 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805344 -2.513854 -0.940632 15 6 0 0.478386 -1.383442 0.866273 16 6 0 -3.968976 -0.907360 0.461954 17 6 0 -3.519366 -0.242667 -1.770084 18 6 0 2.652127 -0.968656 1.055303 19 6 0 -5.304185 -1.134715 0.170930 20 6 0 -4.851023 -0.456761 -2.113531 21 6 0 -3.121946 2.659746 1.390039 22 6 0 2.404189 -1.316196 2.361074 23 6 0 -5.722447 -0.899760 -1.130596 24 6 0 3.948810 -0.565557 0.491510 25 6 0 -2.665474 3.762669 -0.326777 26 6 0 5.113888 -0.523118 1.273422 27 6 0 4.033607 -0.211591 -0.863677 28 6 0 6.325800 -0.139719 0.723533 29 6 0 5.240573 0.173441 -1.425457 30 6 0 6.396666 0.211824 -0.633139 31 6 0 7.644500 0.607731 -1.204975 32 1 0 -1.527097 -2.012026 1.021021 33 1 0 -0.380004 1.026579 1.182287 34 1 0 -1.859178 0.401382 1.947527 35 1 0 -0.152178 -2.100722 -1.710638 36 1 0 -1.796867 -2.678098 -1.370167 37 1 0 -0.403998 -3.479868 -0.623401 38 1 0 -1.072142 1.245315 -1.315347 39 1 0 -2.815613 0.095398 -2.522221 40 1 0 -5.989095 -1.482380 0.935044 41 1 0 -5.210911 -0.286382 -3.121918 42 1 0 -3.535347 2.283132 2.315315 43 1 0 3.087302 -1.361189 3.197147 44 1 0 -2.679760 4.528942 -1.089827 45 1 0 5.081130 -0.792770 2.323736 46 1 0 3.135048 -0.242820 -1.469280 47 1 0 7.219534 -0.111120 1.337581 48 1 0 5.294142 0.445230 -2.474361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611105 4.273458 6.297556 0.000000 5 N 5.076041 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336675 8.722107 3.130621 4.811767 7 N 5.930804 4.755718 6.548566 2.772506 1.351440 8 N 7.156606 5.002024 6.401238 4.786121 2.189804 9 N 9.352698 12.862521 15.805352 9.564613 11.110815 10 C 3.861584 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672708 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081976 6.380815 2.822686 5.029222 15 C 1.749959 4.146122 7.839967 3.023784 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260411 9.980050 4.400989 5.660009 19 C 6.536682 2.333962 2.345280 4.868686 4.524223 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959393 3.843695 6.111045 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140568 5.872930 23 C 7.497774 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200952 6.618781 25 C 7.072937 5.395923 6.623951 4.017274 2.090252 26 C 4.702433 8.717195 12.437719 6.551454 7.703875 27 C 4.977163 8.087431 11.095523 4.948498 6.753596 28 C 6.077531 9.996654 13.545174 7.479567 8.732925 29 C 6.294672 9.450558 12.318233 6.117496 7.903687 30 C 6.767082 10.331803 13.496286 7.297474 8.827097 31 C 8.191656 11.723299 14.757300 8.524125 10.067321 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271163 3.895880 7.443252 2.596912 2.072905 34 H 3.416400 2.313886 6.347248 3.356052 2.059650 35 H 4.384918 4.944294 6.934456 2.537801 5.198534 36 H 4.784357 3.888805 5.444049 3.110437 5.176052 37 H 3.821329 4.585818 7.064997 3.851769 5.940621 38 H 5.208349 4.606877 6.390252 0.977354 2.436899 39 H 6.469739 4.494320 4.497749 2.325147 3.851492 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866913 3.475091 6.139312 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186144 6.699481 44 H 8.006104 6.396805 7.120196 4.610774 3.131545 45 H 4.433169 8.677566 12.667184 7.033035 7.910444 46 H 4.909699 7.483608 10.182657 4.049328 6.146551 47 H 6.775566 10.845068 14.532605 8.508749 9.613675 48 H 7.118541 9.938458 12.445915 6.288276 8.242739 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961538 2.254290 0.000000 9 N 7.613533 10.717205 12.703864 0.000000 10 C 3.235754 2.974539 4.501498 10.398816 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587850 2.428952 3.609079 10.453236 1.547258 13 C 4.676120 3.424841 4.416674 11.841354 1.535096 14 C 3.026085 5.383555 7.029983 10.099546 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525184 4.317743 4.702920 12.939625 2.577686 17 C 5.504700 3.703667 4.731851 12.236842 2.548754 18 C 1.377609 5.989345 7.754160 6.865816 4.444592 19 C 6.855666 5.240289 5.255606 14.236360 3.867901 20 C 6.839786 4.733217 5.278866 13.589974 3.844840 21 C 6.057995 2.198941 1.324467 12.295952 3.606675 22 C 2.315168 6.471086 7.940678 7.774631 4.816466 23 C 7.399786 5.388329 5.502391 14.509176 4.332998 24 C 2.454814 6.710185 8.605027 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752101 4.127460 26 C 3.746092 7.844277 9.621081 4.833157 6.830104 27 C 2.830747 6.577502 8.655381 4.833741 5.641632 28 C 4.880646 8.714325 10.557656 3.511186 7.934385 29 C 4.216399 7.588643 9.681885 3.511445 6.933063 30 C 5.073934 8.604414 10.590315 2.591977 7.984416 31 C 6.468495 9.740290 11.731488 1.163402 9.303296 32 H 3.329302 4.966698 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159904 9.480674 2.160942 34 H 4.072860 3.303540 3.919839 11.137278 2.194398 35 H 2.799429 5.293257 7.178471 9.319623 2.833946 36 H 4.064486 5.510463 6.986898 11.066676 2.768327 37 H 3.257153 6.387245 7.988577 10.134815 3.502389 38 H 3.792940 1.917715 4.052221 9.744455 1.934181 39 H 5.279600 3.545944 4.959977 11.538140 2.710545 40 H 7.586464 6.078223 5.814310 15.074060 4.730549 41 H 7.581752 5.306505 5.862137 14.000319 4.714281 42 H 6.411547 3.228129 2.153177 12.902030 4.016856 43 H 3.359286 7.332871 8.684292 7.746508 5.836396 44 H 7.099353 2.103222 2.150447 11.911978 4.961052 45 H 4.111186 8.215528 9.827889 5.633539 7.108130 46 H 2.449406 5.889038 8.048812 5.652403 4.881241 47 H 5.847215 9.637193 11.398236 3.494347 8.904611 48 H 4.844644 7.766115 9.922982 3.495020 7.271896 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583201 7.054533 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689080 8.337988 6.625886 4.732209 27 C 5.223852 5.876577 7.086686 5.359271 4.123779 28 C 7.366348 7.826499 9.445896 7.697998 5.979922 29 C 6.586736 7.141797 8.356878 6.633982 5.509477 30 C 7.548959 8.030014 9.459890 7.706674 6.310242 31 C 8.923370 9.354391 10.760399 9.011882 7.720623 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133514 35 H 2.167484 4.190851 3.542968 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608331 6.468604 41 H 5.633683 5.711342 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943559 6.408212 5.626148 43 H 4.947982 5.465551 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835695 8.595088 6.947576 4.863985 46 H 4.570927 5.312964 6.256302 4.578619 3.716675 47 H 8.305853 8.711121 10.422622 8.681133 6.876337 48 H 7.049106 7.595913 8.616014 6.950700 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759378 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309098 6.827684 4.543823 4.997733 22 C 6.662660 7.301194 1.373790 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925215 7.809783 1.470284 9.276024 9.177970 25 C 4.912270 4.342232 7.250687 5.585237 5.076683 26 C 9.127133 9.158310 2.511244 10.494083 10.524985 27 C 8.141421 7.607229 2.482764 9.440176 8.975461 28 C 10.326670 10.156574 3.780619 11.685543 11.535632 29 C 9.462888 8.776585 3.762792 10.744842 10.134639 30 C 10.483241 9.991341 4.273867 11.805490 11.364378 31 C 11.829919 11.210460 5.702423 13.137642 12.573651 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631929 5.471890 5.749150 34 H 2.893266 4.122094 4.798431 4.169408 5.116615 35 H 4.551068 3.846278 4.098308 5.569258 4.994404 36 H 3.348169 3.009694 5.347770 4.130168 3.848999 37 H 4.528229 4.636795 4.296992 5.490222 5.579937 38 H 4.022991 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715135 4.803166 7.102577 4.405547 5.371471 43 H 7.581445 8.341015 2.220576 8.923358 9.593659 44 H 5.798576 4.892436 7.953249 6.368211 5.533497 45 H 9.240335 9.540991 2.745891 10.611610 10.883470 46 H 7.391781 6.661208 2.670874 8.643287 8.014871 47 H 11.250933 11.180289 4.655777 12.619523 12.558981 48 H 9.811055 8.868321 4.630101 11.037133 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823396 2.538618 9.812040 0.000000 25 C 2.090996 7.662956 5.632890 7.946816 0.000000 26 C 8.830243 3.025629 11.106184 1.403779 9.024804 27 C 8.032792 3.778118 9.783936 1.403216 7.807733 28 C 9.876291 4.409611 12.213751 2.425955 9.857727 29 C 9.167358 4.960032 11.019370 2.426836 8.751871 30 C 10.034418 5.219199 12.180147 2.803776 9.737800 31 C 11.263268 6.624127 13.451889 4.232350 10.817598 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824900 6.132039 4.663764 3.871284 34 H 2.646806 4.614910 5.108098 6.065284 4.137732 35 H 6.410599 4.871277 5.727710 4.901457 6.527716 36 H 6.153629 5.781506 4.316255 6.398552 6.582296 37 H 7.009711 4.634057 5.932968 5.355667 7.593195 38 H 3.677150 5.671180 5.124531 5.635064 3.138957 39 H 4.687803 7.285979 3.372928 7.434840 4.276844 40 H 5.058139 8.515186 2.162733 9.989957 6.336339 41 H 5.779378 9.439993 2.145523 9.850649 5.539574 42 H 1.081145 6.945167 5.175761 8.213032 3.150613 43 H 7.615006 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223376 8.508377 1.081491 45 H 8.948861 2.727890 11.342889 2.165832 9.369478 46 H 7.466630 4.044491 8.888278 2.147339 7.141100 47 H 10.706384 5.068264 13.198816 3.408811 10.746614 48 H 9.521985 5.902193 11.179442 3.409985 8.886676 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709003 5.019860 6.821914 6.254524 7.062780 34 H 7.066312 6.557707 8.293661 7.863552 8.651863 35 H 6.254990 4.669792 7.192699 5.859599 7.028245 36 H 7.706558 6.350954 8.763827 7.593411 8.719452 37 H 6.541206 5.516494 7.632890 6.771348 7.738070 38 H 6.935131 5.328719 7.797749 6.404015 7.570773 39 H 8.812857 7.053851 9.703382 8.130874 9.404694 40 H 11.149481 10.261816 12.389678 11.593928 12.599072 41 H 11.223927 9.516636 12.161608 10.598252 11.881838 42 H 9.152587 8.580134 10.278434 9.770412 10.565444 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583799 8.221501 10.304599 9.045148 10.061192 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382548 3.251914 0.000000 34 H 10.015025 2.606383 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749373 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045718 2.473871 4.854807 4.877635 1.774132 38 H 8.740625 4.034337 2.600976 3.460924 3.492642 39 H 10.555168 4.319268 4.530194 4.581161 3.546194 40 H 13.957906 4.494146 6.149626 4.650796 6.438291 41 H 13.028265 5.806228 6.602099 6.116078 5.556467 42 H 11.840118 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667259 5.397765 5.926845 44 H 11.044432 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868298 7.052333 6.736054 46 H 4.596570 5.573803 4.582332 6.085380 3.783636 47 H 2.676179 8.956407 7.685796 9.113600 8.221454 48 H 2.676178 8.048919 6.775321 8.409816 6.060325 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412165 0.000000 40 H 4.931381 6.132864 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300573 42 H 6.420194 7.187042 4.508454 5.357793 4.701607 43 H 6.815402 5.592366 6.667641 8.347288 9.354827 44 H 7.266327 8.338926 3.662991 4.661171 7.154564 45 H 8.031577 6.781795 7.433671 9.307561 11.178279 46 H 5.501289 4.870199 4.465275 6.052556 9.516683 47 H 9.757908 8.562252 8.810780 10.753832 13.285718 48 H 7.826674 7.162489 6.520200 8.117437 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485520 7.610400 0.000000 44 H 5.807191 4.167815 9.291436 0.000000 45 H 11.654943 9.149040 2.249733 10.010217 0.000000 46 H 8.508122 8.074513 4.798809 7.531645 4.298448 47 H 13.207340 11.061460 4.700639 11.199040 2.451514 48 H 10.550390 10.211697 6.348173 9.065139 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120296553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000450 -0.000003147 -0.000002048 2 9 0.000000311 -0.000002326 -0.000000757 3 9 -0.000000127 0.000001417 -0.000000203 4 8 -0.000000188 0.000001477 0.000000593 5 7 0.000000121 -0.000001131 0.000002885 6 7 0.000000161 -0.000000221 -0.000001348 7 7 -0.000000202 0.000000401 0.000003737 8 7 0.000000020 -0.000001084 0.000005107 9 7 -0.000000264 0.000002454 -0.000000038 10 6 0.000000020 0.000000099 0.000000046 11 6 0.000000114 -0.000000405 -0.000001669 12 6 0.000000101 -0.000001333 0.000001302 13 6 -0.000000011 0.000000426 0.000000033 14 6 -0.000000029 0.000001083 -0.000002854 15 6 0.000000232 -0.000001056 -0.000001669 16 6 0.000000064 -0.000000809 -0.000000334 17 6 -0.000000320 0.000001993 0.000000243 18 6 0.000000152 -0.000001203 -0.000001477 19 6 0.000000065 -0.000000480 -0.000000518 20 6 -0.000000303 0.000002336 0.000000304 21 6 0.000000002 -0.000001785 0.000003855 22 6 0.000000426 -0.000002800 -0.000001919 23 6 -0.000000117 0.000001105 -0.000000172 24 6 0.000000077 -0.000000455 -0.000001150 25 6 -0.000000329 0.000000268 0.000005266 26 6 0.000000214 -0.000001354 -0.000001303 27 6 -0.000000131 0.000001230 -0.000000716 28 6 0.000000120 -0.000000623 -0.000001021 29 6 -0.000000201 0.000001992 -0.000000442 30 6 -0.000000076 0.000001055 -0.000000567 31 6 -0.000000288 0.000001788 -0.000000238 32 1 0.000000224 -0.000001356 -0.000002124 33 1 0.000000151 -0.000001502 0.000001434 34 1 0.000000250 -0.000002530 0.000000920 35 1 -0.000000145 0.000002084 -0.000002453 36 1 -0.000000094 0.000001576 -0.000002915 37 1 0.000000070 0.000000725 -0.000004098 38 1 -0.000000270 0.000001543 0.000001824 39 1 -0.000000369 0.000002949 0.000000653 40 1 0.000000210 -0.000001456 -0.000000817 41 1 -0.000000441 0.000003567 0.000000554 42 1 0.000000216 -0.000003071 0.000003498 43 1 0.000000526 -0.000003811 -0.000002026 44 1 -0.000000365 0.000001148 0.000006112 45 1 0.000000377 -0.000002652 -0.000001620 46 1 -0.000000207 0.000001938 -0.000000647 47 1 0.000000196 -0.000001338 -0.000001100 48 1 -0.000000391 0.000003273 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000024 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.91D-11 DEPred=-2.75D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.05485709D-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: 0.66336 0.33664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 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A73 2.07393 0.00000 -0.00000 0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 -0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-4.284145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714685 2.562761 2 9 0 -3.569174 -1.142492 1.732035 3 9 0 -7.010384 -1.112130 -1.438019 4 8 0 -0.873534 0.290037 -1.258589 5 7 0 -2.130538 2.040724 0.730525 6 7 0 1.550230 -1.017787 0.229949 7 7 0 -1.823184 2.743053 -0.382425 8 7 0 -3.484553 3.761618 0.750802 9 7 0 8.660733 0.930173 -1.670597 10 6 0 -1.561268 -0.209903 -0.138846 11 6 0 -0.886745 -1.562356 0.256233 12 6 0 -1.438018 0.801601 1.025489 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805343 -2.513855 -0.940625 15 6 0 0.478386 -1.383438 0.866278 16 6 0 -3.968977 -0.907362 0.461953 17 6 0 -3.519364 -0.242669 -1.770084 18 6 0 2.652128 -0.968653 1.055305 19 6 0 -5.304184 -1.134718 0.170928 20 6 0 -4.851020 -0.456765 -2.113533 21 6 0 -3.121951 2.659748 1.390033 22 6 0 2.404190 -1.316189 2.361078 23 6 0 -5.722445 -0.899764 -1.130598 24 6 0 3.948810 -0.565557 0.491511 25 6 0 -2.665473 3.762670 -0.326783 26 6 0 5.113894 -0.523141 1.273416 27 6 0 4.033601 -0.211569 -0.863671 28 6 0 6.325805 -0.139742 0.723525 29 6 0 5.240567 0.173462 -1.425453 30 6 0 6.396666 0.211823 -0.633141 31 6 0 7.644498 0.607729 -1.204978 32 1 0 -1.527097 -2.012023 1.021027 33 1 0 -0.380007 1.026581 1.182290 34 1 0 -1.859182 0.401386 1.947528 35 1 0 -0.152177 -2.100724 -1.710632 36 1 0 -1.796866 -2.678100 -1.370159 37 1 0 -0.403997 -3.479868 -0.623391 38 1 0 -1.072140 1.245314 -1.315346 39 1 0 -2.815610 0.095396 -2.522220 40 1 0 -5.989095 -1.482383 0.935041 41 1 0 -5.210907 -0.286387 -3.121921 42 1 0 -3.535356 2.283134 2.315307 43 1 0 3.087303 -1.361179 3.197151 44 1 0 -2.679757 4.528941 -1.089834 45 1 0 5.081141 -0.792812 2.323725 46 1 0 3.135038 -0.242781 -1.469268 47 1 0 7.219544 -0.111161 1.337568 48 1 0 5.294131 0.445268 -2.474352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611104 4.273458 6.297556 0.000000 5 N 5.076041 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336676 8.722106 3.130620 4.811769 7 N 5.930803 4.755721 6.548570 2.772506 1.351440 8 N 7.156607 5.002027 6.401238 4.786120 2.189804 9 N 9.352697 12.862522 15.805348 9.564610 11.110817 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672708 2.969937 6.386118 2.407769 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980050 4.400988 5.660012 19 C 6.536684 2.333962 2.345280 4.868687 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661238 21 C 5.959395 3.843696 6.111044 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140566 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641455 11.141174 5.200951 6.618784 25 C 7.072936 5.395926 6.623954 4.017274 2.090252 26 C 4.702434 8.717201 12.437721 6.551458 7.703891 27 C 4.977162 8.087428 11.095517 4.948489 6.753584 28 C 6.077531 9.996660 13.545175 7.479570 8.732939 29 C 6.294672 9.450555 12.318227 6.117488 7.903676 30 C 6.767082 10.331804 13.496284 7.297472 8.827099 31 C 8.191656 11.723300 14.757297 8.524123 10.067323 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271161 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944292 6.934453 2.537801 5.198534 36 H 4.784358 3.888801 5.444046 3.110439 5.176052 37 H 3.821329 4.585816 7.064995 3.851770 5.940621 38 H 5.208347 4.606878 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866917 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186142 6.699481 44 H 8.006102 6.396808 7.120201 4.610773 3.131544 45 H 4.433169 8.677576 12.667189 7.033042 7.910470 46 H 4.909698 7.483600 10.182649 4.049312 6.146526 47 H 6.775566 10.845076 14.532608 8.508754 9.613696 48 H 7.118541 9.938453 12.445906 6.288264 8.242720 6 7 8 9 10 6 N 0.000000 7 N 5.089090 0.000000 8 N 6.961540 2.254290 0.000000 9 N 7.613532 10.717203 12.703866 0.000000 10 C 3.235754 2.974539 4.501497 10.398815 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587853 2.428952 3.609079 10.453238 1.547258 13 C 4.676120 3.424843 4.416673 11.841352 1.535096 14 C 3.026085 5.383556 7.029982 10.099544 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317746 4.702921 12.939624 2.577687 17 C 5.504700 3.703669 4.731849 12.236838 2.548755 18 C 1.377609 5.989345 7.754162 6.865815 4.444593 19 C 6.855666 5.240293 5.255608 14.236358 3.867901 20 C 6.839785 4.733220 5.278864 13.589969 3.844841 21 C 6.057997 2.198941 1.324467 12.295956 3.606674 22 C 2.315168 6.471085 7.940680 7.774631 4.816466 23 C 7.399785 5.388332 5.502391 14.509172 4.332998 24 C 2.454814 6.710184 8.605030 5.395752 5.557409 25 C 6.398037 1.323694 1.353544 11.752099 4.127460 26 C 3.746091 7.844290 9.621100 4.833156 6.830109 27 C 2.830746 6.577486 8.655367 4.833741 5.641625 28 C 4.880645 8.714336 10.557673 3.511186 7.934389 29 C 4.216398 7.588628 9.681872 3.511445 6.933057 30 C 5.073933 8.604412 10.590317 2.591977 7.984415 31 C 6.468495 9.740288 11.731490 1.163402 9.303295 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968537 2.734477 4.159905 9.480677 2.160942 34 H 4.072864 3.303541 3.919839 11.137282 2.194398 35 H 2.799428 5.293257 7.178470 9.319621 2.833946 36 H 4.064485 5.510464 6.986897 11.066675 2.768327 37 H 3.257152 6.387246 7.988576 10.134813 3.502390 38 H 3.792939 1.917715 4.052219 9.744452 1.934181 39 H 5.279599 3.545945 4.959974 11.538135 2.710545 40 H 7.586464 6.078227 5.814312 15.074059 4.730549 41 H 7.581751 5.306507 5.862135 14.000313 4.714281 42 H 6.411551 3.228129 2.153178 12.902036 4.016855 43 H 3.359285 7.332868 8.684293 7.746508 5.836396 44 H 7.099352 2.103221 2.150446 11.911974 4.961053 45 H 4.111185 8.215552 9.827921 5.633539 7.108139 46 H 2.449406 5.889007 8.048782 5.652403 4.881229 47 H 5.847214 9.637211 11.398263 3.494347 8.904618 48 H 4.844643 7.766090 9.922957 3.495020 7.271887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834991 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586000 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583204 7.054532 5.333746 3.585139 25 C 5.644438 3.478967 4.239380 6.575078 6.147331 26 C 6.174326 6.689093 8.337992 6.625880 4.732209 27 C 5.223851 5.876569 7.086681 5.359275 4.123779 28 C 7.366348 7.826510 9.445899 7.697992 5.979922 29 C 6.586736 7.141791 8.356873 6.633985 5.509476 30 C 7.548958 8.030017 9.459889 7.706672 6.310241 31 C 8.923370 9.354394 10.760397 9.011881 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092845 3.427755 5.608328 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362577 6.835716 8.595096 6.947566 4.863984 46 H 4.570927 5.312946 6.256291 4.578629 3.716675 47 H 8.305852 8.711138 10.422627 8.681124 6.876337 48 H 7.049105 7.595900 8.616005 6.950706 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309095 6.827688 4.543823 4.997730 22 C 6.662662 7.301194 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809781 1.470284 9.276024 9.177968 25 C 4.912272 4.342233 7.250688 5.585241 5.076684 26 C 9.127137 9.158313 2.511244 10.494087 10.524987 27 C 8.141416 7.607222 2.482763 9.440171 8.975454 28 C 10.326674 10.156576 3.780619 11.685546 11.535633 29 C 9.462884 8.776578 3.762792 10.744838 10.134632 30 C 10.483241 9.991338 4.273867 11.805490 11.364374 31 C 11.829918 11.210456 5.702423 13.137641 12.573647 32 H 2.737812 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846277 4.098307 5.569256 4.994402 36 H 3.348166 3.009695 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022992 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102583 4.405544 5.371466 43 H 7.581446 8.341015 2.220576 8.923360 9.593659 44 H 5.798579 4.892438 7.953248 6.368216 5.533499 45 H 9.240343 9.540996 2.745890 10.611617 10.883474 46 H 7.391773 6.661197 2.670873 8.643278 8.014860 47 H 11.250939 11.180292 4.655777 12.619528 12.558984 48 H 9.811048 8.868311 4.630101 11.037126 10.191563 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078019 8.854796 0.000000 24 C 7.823400 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632893 7.946817 0.000000 26 C 8.830262 3.025629 11.106186 1.403779 9.024819 27 C 8.032781 3.778117 9.783931 1.403216 7.807716 28 C 9.876309 4.409612 12.213752 2.425954 9.857741 29 C 9.167349 4.960031 11.019364 2.426836 8.751855 30 C 10.034423 5.219198 12.180145 2.803776 9.737799 31 C 11.263272 6.624127 13.451886 4.232350 10.817596 32 H 4.950270 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824901 6.132039 4.663769 3.871284 34 H 2.646807 4.614914 5.108097 6.065289 4.137732 35 H 6.410598 4.871276 5.727707 4.901456 6.527716 36 H 6.153627 5.781505 4.316253 6.398551 6.582297 37 H 7.009710 4.634056 5.932966 5.355665 7.593195 38 H 3.677148 5.671178 5.124532 5.635062 3.138956 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058140 8.515189 2.162733 9.989958 6.336343 41 H 5.779375 9.439993 2.145523 9.850647 5.539575 42 H 1.081145 6.945173 5.175757 8.213039 3.150613 43 H 7.615009 1.080595 9.826188 2.948847 8.471503 44 H 3.136743 8.480616 6.223380 8.508376 1.081491 45 H 8.948892 2.727891 11.342895 2.165832 9.369506 46 H 7.466605 4.044490 8.888269 2.147339 7.141067 47 H 10.706410 5.068264 13.198819 3.408811 10.746637 48 H 9.521966 5.902192 11.179434 3.409985 8.886648 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709018 5.019852 6.821927 6.254517 7.062784 34 H 7.066326 6.557701 8.293673 7.863548 8.651867 35 H 6.254983 4.669796 7.192693 5.859602 7.028243 36 H 7.706552 6.350958 8.763822 7.593414 8.719450 37 H 6.541195 5.516502 7.632881 6.771353 7.738068 38 H 6.935138 5.328707 7.797754 6.404003 7.570770 39 H 8.812858 7.053844 9.703382 8.130866 9.404690 40 H 11.149485 10.261812 12.389681 11.593924 12.599072 41 H 11.223928 9.516629 12.161607 10.598244 11.881834 42 H 9.152608 8.580126 10.278453 9.770406 10.565450 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583813 8.221482 10.304611 9.045129 10.061189 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382552 3.251913 0.000000 34 H 10.015029 2.606382 1.778881 0.000000 35 H 8.269193 3.059450 4.266256 4.749374 0.000000 36 H 9.998166 2.496839 4.716688 4.527048 1.776031 37 H 9.045716 2.473871 4.854807 4.877635 1.774132 38 H 8.740622 4.034336 2.600976 3.460924 3.492643 39 H 10.555163 4.319269 4.530195 4.581160 3.546194 40 H 13.957906 4.494146 6.149626 4.650795 6.438287 41 H 13.028260 5.806229 6.602099 6.116077 5.556465 42 H 11.840124 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667258 5.397768 5.926845 44 H 11.044428 6.969116 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868322 7.052355 6.736044 46 H 4.596570 5.573804 4.582312 6.085366 3.783648 47 H 2.676179 8.956406 7.685815 9.113618 8.221445 48 H 2.676178 8.048920 6.775308 8.409806 6.060332 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931377 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300572 42 H 6.420191 7.187041 4.508452 5.357789 4.701604 43 H 6.815402 5.592366 6.667638 8.347287 9.354829 44 H 7.266328 8.338926 3.662990 4.661170 7.154569 45 H 8.031568 6.781778 7.433684 9.307565 11.178286 46 H 5.501298 4.870216 4.465251 6.052543 9.516676 47 H 9.757901 8.562239 8.810789 10.753834 13.285723 48 H 7.826680 7.162501 6.520182 8.117426 11.943660 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610405 0.000000 44 H 5.807193 4.167815 9.291433 0.000000 45 H 11.654947 9.149073 2.249734 10.010243 0.000000 46 H 8.508111 8.074491 4.798808 7.531609 4.298448 47 H 13.207342 11.061487 4.700640 11.199062 2.451514 48 H 10.550379 10.211681 6.348172 9.065107 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120245286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000447 -0.000003141 -0.000002105 2 9 0.000000307 -0.000002322 -0.000000759 3 9 -0.000000159 0.000001412 -0.000000210 4 8 -0.000000199 0.000001450 0.000000591 5 7 -0.000000006 -0.000001041 0.000003028 6 7 0.000000102 -0.000000249 -0.000001331 7 7 -0.000000136 0.000000388 0.000003647 8 7 0.000000004 -0.000001198 0.000005240 9 7 -0.000000259 0.000002448 -0.000000042 10 6 0.000000010 0.000000029 0.000000101 11 6 0.000000077 -0.000000370 -0.000001692 12 6 0.000000127 -0.000001400 0.000001320 13 6 -0.000000022 0.000000438 -0.000000015 14 6 -0.000000020 0.000001094 -0.000002855 15 6 0.000000192 -0.000001061 -0.000001670 16 6 0.000000075 -0.000000799 -0.000000365 17 6 -0.000000263 0.000001988 0.000000315 18 6 0.000000160 -0.000001185 -0.000001502 19 6 0.000000066 -0.000000480 -0.000000525 20 6 -0.000000323 0.000002337 0.000000295 21 6 -0.000000003 -0.000001800 0.000003869 22 6 0.000000436 -0.000002822 -0.000001858 23 6 -0.000000100 0.000001107 -0.000000140 24 6 0.000000097 -0.000000443 -0.000001154 25 6 -0.000000295 0.000000282 0.000005209 26 6 0.000000226 -0.000001342 -0.000001291 27 6 -0.000000087 0.000001238 -0.000000780 28 6 0.000000118 -0.000000587 -0.000001072 29 6 -0.000000152 0.000001963 -0.000000398 30 6 -0.000000031 0.000001084 -0.000000621 31 6 -0.000000395 0.000001757 -0.000000184 32 1 0.000000250 -0.000001355 -0.000002127 33 1 0.000000130 -0.000001481 0.000001435 34 1 0.000000260 -0.000002502 0.000000892 35 1 -0.000000155 0.000002073 -0.000002449 36 1 -0.000000079 0.000001578 -0.000002909 37 1 0.000000070 0.000000727 -0.000004107 38 1 -0.000000261 0.000001575 0.000001792 39 1 -0.000000369 0.000002946 0.000000652 40 1 0.000000215 -0.000001457 -0.000000816 41 1 -0.000000445 0.000003573 0.000000535 42 1 0.000000257 -0.000003036 0.000003428 43 1 0.000000536 -0.000003815 -0.000002004 44 1 -0.000000367 0.000001184 0.000006074 45 1 0.000000389 -0.000002628 -0.000001597 46 1 -0.000000206 0.000001917 -0.000000649 47 1 0.000000185 -0.000001321 -0.000001079 48 1 -0.000000402 0.000003250 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000025 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= 8.19D-12 DEPred=-4.28D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.03852991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42764 0.57236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 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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=-3.611894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714687 2.562759 2 9 0 -3.569173 -1.142493 1.732034 3 9 0 -7.010385 -1.112127 -1.438018 4 8 0 -0.873534 0.290038 -1.258590 5 7 0 -2.130538 2.040723 0.730527 6 7 0 1.550230 -1.017787 0.229947 7 7 0 -1.823185 2.743053 -0.382423 8 7 0 -3.484552 3.761617 0.750807 9 7 0 8.660735 0.930172 -1.670595 10 6 0 -1.561268 -0.209903 -0.138847 11 6 0 -0.886745 -1.562356 0.256230 12 6 0 -1.438017 0.801600 1.025489 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805343 -2.513854 -0.940629 15 6 0 0.478386 -1.383439 0.866275 16 6 0 -3.968976 -0.907361 0.461953 17 6 0 -3.519364 -0.242668 -1.770084 18 6 0 2.652128 -0.968654 1.055304 19 6 0 -5.304184 -1.134717 0.170928 20 6 0 -4.851021 -0.456763 -2.113533 21 6 0 -3.121949 2.659747 1.390037 22 6 0 2.404189 -1.316191 2.361076 23 6 0 -5.722446 -0.899762 -1.130597 24 6 0 3.948810 -0.565557 0.491510 25 6 0 -2.665475 3.762670 -0.326779 26 6 0 5.113891 -0.523128 1.273419 27 6 0 4.033605 -0.211582 -0.863674 28 6 0 6.325802 -0.139729 0.723529 29 6 0 5.240571 0.173449 -1.425456 30 6 0 6.396667 0.211822 -0.633140 31 6 0 7.644499 0.607728 -1.204977 32 1 0 -1.527097 -2.012025 1.021024 33 1 0 -0.380006 1.026580 1.182289 34 1 0 -1.859180 0.401384 1.947528 35 1 0 -0.152178 -2.100722 -1.710635 36 1 0 -1.796866 -2.678098 -1.370163 37 1 0 -0.403997 -3.479868 -0.623397 38 1 0 -1.072141 1.245315 -1.315346 39 1 0 -2.815611 0.095398 -2.522220 40 1 0 -5.989095 -1.482382 0.935042 41 1 0 -5.210909 -0.286384 -3.121920 42 1 0 -3.535353 2.283132 2.315312 43 1 0 3.087302 -1.361182 3.197149 44 1 0 -2.679759 4.528942 -1.089829 45 1 0 5.081135 -0.792787 2.323731 46 1 0 3.135044 -0.242804 -1.469275 47 1 0 7.219539 -0.111138 1.337575 48 1 0 5.294138 0.445244 -2.474358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611104 4.273458 6.297555 0.000000 5 N 5.076040 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336676 8.722107 3.130620 4.811769 7 N 5.930802 4.755719 6.548568 2.772506 1.351440 8 N 7.156605 5.002025 6.401237 4.786120 2.189804 9 N 9.352697 12.862522 15.805350 9.564612 11.110818 10 C 3.861584 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916130 4.081975 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660011 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959393 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140567 5.872931 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641454 11.141175 5.200952 6.618784 25 C 7.072935 5.395924 6.623952 4.017274 2.090252 26 C 4.702433 8.717198 12.437720 6.551455 7.703883 27 C 4.977162 8.087431 11.095521 4.948494 6.753593 28 C 6.077531 9.996657 13.545174 7.479568 8.732933 29 C 6.294672 9.450558 12.318230 6.117493 7.903684 30 C 6.767082 10.331804 13.496285 7.297474 8.827099 31 C 8.191656 11.723300 14.757299 8.524125 10.067324 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271161 3.895880 7.443252 2.596913 2.072905 34 H 3.416400 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944293 6.934454 2.537801 5.198534 36 H 4.784358 3.888803 5.444047 3.110438 5.176052 37 H 3.821330 4.585817 7.064996 3.851769 5.940621 38 H 5.208348 4.606877 6.390252 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866914 3.475091 6.139310 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186143 6.699480 44 H 8.006102 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677571 12.667186 7.033038 7.910456 46 H 4.909698 7.483605 10.182654 4.049322 6.146542 47 H 6.775566 10.845073 14.532606 8.508751 9.613686 48 H 7.118541 9.938457 12.445911 6.288272 8.242733 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961540 2.254290 0.000000 9 N 7.613533 10.717206 12.703868 0.000000 10 C 3.235755 2.974539 4.501497 10.398816 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587852 2.428952 3.609079 10.453238 1.547258 13 C 4.676121 3.424842 4.416674 11.841353 1.535096 14 C 3.026085 5.383555 7.029982 10.099544 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317744 4.702921 12.939625 2.577687 17 C 5.504700 3.703668 4.731850 12.236840 2.548755 18 C 1.377609 5.989345 7.754161 6.865815 4.444593 19 C 6.855666 5.240291 5.255607 14.236360 3.867901 20 C 6.839786 4.733218 5.278864 13.589972 3.844841 21 C 6.057997 2.198941 1.324467 12.295956 3.606675 22 C 2.315168 6.471085 7.940678 7.774630 4.816466 23 C 7.399786 5.388330 5.502391 14.509174 4.332998 24 C 2.454814 6.710186 8.605030 5.395752 5.557410 25 C 6.398037 1.323694 1.353544 11.752102 4.127460 26 C 3.746091 7.844283 9.621090 4.833156 6.830106 27 C 2.830746 6.577497 8.655377 4.833741 5.641630 28 C 4.880645 8.714331 10.557665 3.511186 7.934387 29 C 4.216398 7.588639 9.681882 3.511445 6.933061 30 C 5.073934 8.604415 10.590318 2.591977 7.984416 31 C 6.468495 9.740291 11.731491 1.163402 9.303296 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968536 2.734478 4.159905 9.480677 2.160942 34 H 4.072863 3.303541 3.919839 11.137282 2.194398 35 H 2.799428 5.293257 7.178470 9.319621 2.833946 36 H 4.064485 5.510463 6.986897 11.066675 2.768327 37 H 3.257152 6.387246 7.988577 10.134813 3.502389 38 H 3.792940 1.917715 4.052220 9.744454 1.934181 39 H 5.279600 3.545944 4.959975 11.538138 2.710545 40 H 7.586464 6.078225 5.814310 15.074060 4.730549 41 H 7.581752 5.306506 5.862136 14.000316 4.714281 42 H 6.411550 3.228129 2.153177 12.902035 4.016856 43 H 3.359285 7.332869 8.684292 7.746508 5.836396 44 H 7.099354 2.103221 2.150446 11.911979 4.961052 45 H 4.111186 8.215539 9.827903 5.633539 7.108134 46 H 2.449406 5.889026 8.048801 5.652403 4.881236 47 H 5.847214 9.637202 11.398249 3.494347 8.904614 48 H 4.844643 7.766106 9.922974 3.495020 7.271893 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583204 7.054533 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689086 8.337990 6.625884 4.732209 27 C 5.223851 5.876575 7.086684 5.359272 4.123779 28 C 7.366348 7.826505 9.445898 7.697995 5.979922 29 C 6.586736 7.141796 8.356877 6.633983 5.509477 30 C 7.548959 8.030016 9.459890 7.706673 6.310241 31 C 8.923370 9.354394 10.760399 9.011881 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465551 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835704 8.595092 6.947571 4.863984 46 H 4.570927 5.312958 6.256298 4.578622 3.716675 47 H 8.305853 8.711129 10.422624 8.681129 6.876337 48 H 7.049105 7.595909 8.616011 6.950702 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309096 6.827687 4.543823 4.997731 22 C 6.662661 7.301194 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809782 1.470284 9.276024 9.177969 25 C 4.912271 4.342232 7.250688 5.585239 5.076683 26 C 9.127135 9.158311 2.511244 10.494085 10.524986 27 C 8.141419 7.607226 2.482763 9.440174 8.975458 28 C 10.326672 10.156575 3.780619 11.685545 11.535633 29 C 9.462887 8.776582 3.762792 10.744841 10.134636 30 C 10.483242 9.991340 4.273867 11.805490 11.364376 31 C 11.829919 11.210458 5.702423 13.137642 12.573649 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631931 5.471890 5.749150 34 H 2.893265 4.122093 4.798434 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569257 4.994403 36 H 3.348167 3.009694 5.347769 4.130166 3.848999 37 H 4.528228 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803164 7.102580 4.405546 5.371468 43 H 7.581446 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953249 6.368213 5.533498 45 H 9.240339 9.540993 2.745891 10.611613 10.883472 46 H 7.391778 6.661204 2.670873 8.643283 8.014866 47 H 11.250936 11.180291 4.655777 12.619526 12.558982 48 H 9.811053 8.868317 4.630101 11.037130 10.191568 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078019 8.854795 0.000000 24 C 7.823399 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632891 7.946817 0.000000 26 C 8.830252 3.025629 11.106185 1.403779 9.024812 27 C 8.032789 3.778118 9.783934 1.403216 7.807727 28 C 9.876301 4.409611 12.213751 2.425954 9.857735 29 C 9.167357 4.960032 11.019368 2.426836 8.751866 30 C 10.034422 5.219198 12.180146 2.803776 9.737802 31 C 11.263272 6.624126 13.451888 4.232350 10.817599 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824900 6.132039 4.663768 3.871284 34 H 2.646807 4.614911 5.108097 6.065288 4.137732 35 H 6.410598 4.871276 5.727708 4.901456 6.527716 36 H 6.153628 5.781506 4.316254 6.398551 6.582296 37 H 7.009711 4.634057 5.932967 5.355666 7.593195 38 H 3.677149 5.671179 5.124531 5.635063 3.138957 39 H 4.687802 7.285979 3.372928 7.434839 4.276843 40 H 5.058140 8.515188 2.162733 9.989958 6.336341 41 H 5.779376 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945170 5.175759 8.213037 3.150613 43 H 7.615007 1.080595 9.826187 2.948847 8.471503 44 H 3.136743 8.480616 6.223377 8.508377 1.081491 45 H 8.948875 2.727890 11.342892 2.165832 9.369491 46 H 7.466621 4.044490 8.888274 2.147339 7.141088 47 H 10.706397 5.068264 13.198817 3.408811 10.746625 48 H 9.521979 5.902193 11.179439 3.409985 8.886666 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709011 5.019858 6.821921 6.254523 7.062784 34 H 7.066319 6.557706 8.293668 7.863552 8.651866 35 H 6.254987 4.669793 7.192696 5.859600 7.028244 36 H 7.706555 6.350955 8.763824 7.593412 8.719451 37 H 6.541201 5.516497 7.632885 6.771349 7.738068 38 H 6.935134 5.328715 7.797752 6.404011 7.570773 39 H 8.812857 7.053848 9.703382 8.130870 9.404692 40 H 11.149483 10.261815 12.389680 11.593927 12.599072 41 H 11.223927 9.516633 12.161607 10.598248 11.881836 42 H 9.152598 8.580133 10.278444 9.770412 10.565449 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583806 8.221494 10.304606 9.045142 10.061192 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382552 3.251913 0.000000 34 H 10.015029 2.606382 1.778881 0.000000 35 H 8.269194 3.059450 4.266256 4.749374 0.000000 36 H 9.998167 2.496839 4.716688 4.527048 1.776031 37 H 9.045716 2.473871 4.854807 4.877635 1.774132 38 H 8.740625 4.034336 2.600976 3.460924 3.492642 39 H 10.555166 4.319268 4.530194 4.581161 3.546194 40 H 13.957906 4.494146 6.149626 4.650795 6.438289 41 H 13.028263 5.806229 6.602099 6.116078 5.556465 42 H 11.840123 4.914941 3.580346 2.546722 6.846335 43 H 6.635011 5.143131 4.667258 5.397766 5.926845 44 H 11.044433 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868309 7.052344 6.736050 46 H 4.596569 5.573804 4.582326 6.085376 3.783641 47 H 2.676179 8.956406 7.685805 9.113609 8.221450 48 H 2.676178 8.048919 6.775318 8.409813 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412166 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420192 7.187041 4.508453 5.357791 4.701606 43 H 6.815403 5.592367 6.667639 8.347287 9.354828 44 H 7.266327 8.338926 3.662990 4.661170 7.154566 45 H 8.031573 6.781787 7.433677 9.307563 11.178283 46 H 5.501293 4.870205 4.465266 6.052550 9.516681 47 H 9.757905 8.562246 8.810784 10.753833 13.285720 48 H 7.826676 7.162493 6.520194 8.117433 11.943664 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610402 0.000000 44 H 5.807191 4.167815 9.291434 0.000000 45 H 11.654944 9.149055 2.249734 10.010228 0.000000 46 H 8.508117 8.074506 4.798809 7.531631 4.298448 47 H 13.207340 11.061473 4.700639 11.199051 2.451514 48 H 10.550385 10.211693 6.348172 9.065128 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120037688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2104 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000454 -0.000003145 -0.000002087 2 9 0.000000312 -0.000002323 -0.000000758 3 9 -0.000000156 0.000001413 -0.000000210 4 8 -0.000000202 0.000001469 0.000000607 5 7 -0.000000010 -0.000001026 0.000002979 6 7 0.000000100 -0.000000242 -0.000001350 7 7 -0.000000152 0.000000384 0.000003712 8 7 -0.000000054 -0.000001159 0.000005278 9 7 -0.000000297 0.000002431 -0.000000025 10 6 0.000000000 0.000000071 0.000000082 11 6 0.000000101 -0.000000385 -0.000001692 12 6 0.000000125 -0.000001373 0.000001315 13 6 -0.000000036 0.000000424 0.000000010 14 6 -0.000000020 0.000001099 -0.000002860 15 6 0.000000194 -0.000001056 -0.000001671 16 6 0.000000097 -0.000000784 -0.000000400 17 6 -0.000000265 0.000001989 0.000000321 18 6 0.000000187 -0.000001197 -0.000001498 19 6 0.000000070 -0.000000484 -0.000000508 20 6 -0.000000301 0.000002343 0.000000284 21 6 0.000000037 -0.000001843 0.000003857 22 6 0.000000420 -0.000002809 -0.000001862 23 6 -0.000000126 0.000001095 -0.000000142 24 6 0.000000098 -0.000000442 -0.000001156 25 6 -0.000000237 0.000000246 0.000005153 26 6 0.000000186 -0.000001355 -0.000001286 27 6 -0.000000124 0.000001223 -0.000000734 28 6 0.000000107 -0.000000624 -0.000000962 29 6 -0.000000250 0.000001972 -0.000000463 30 6 -0.000000108 0.000001058 -0.000000582 31 6 -0.000000164 0.000001834 -0.000000290 32 1 0.000000242 -0.000001354 -0.000002125 33 1 0.000000126 -0.000001493 0.000001435 34 1 0.000000266 -0.000002506 0.000000885 35 1 -0.000000160 0.000002070 -0.000002441 36 1 -0.000000077 0.000001577 -0.000002909 37 1 0.000000070 0.000000723 -0.000004103 38 1 -0.000000257 0.000001551 0.000001806 39 1 -0.000000376 0.000002946 0.000000655 40 1 0.000000211 -0.000001458 -0.000000818 41 1 -0.000000449 0.000003570 0.000000537 42 1 0.000000245 -0.000003039 0.000003431 43 1 0.000000533 -0.000003812 -0.000002013 44 1 -0.000000372 0.000001195 0.000006074 45 1 0.000000389 -0.000002650 -0.000001618 46 1 -0.000000205 0.000001939 -0.000000645 47 1 0.000000214 -0.000001340 -0.000001089 48 1 -0.000000390 0.000003277 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 5.32D-11 DEPred=-3.61D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.09144093D-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: 0.71768 0.28232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.344368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562761 2 9 0 -3.569174 -1.142494 1.732034 3 9 0 -7.010384 -1.112131 -1.438021 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130541 2.040724 0.730529 6 7 0 1.550231 -1.017786 0.229947 7 7 0 -1.823187 2.743055 -0.382420 8 7 0 -3.484558 3.761615 0.750807 9 7 0 8.660737 0.930164 -1.670598 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256231 12 6 0 -1.438020 0.801601 1.025491 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513852 -0.940628 15 6 0 0.478387 -1.383437 0.866276 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519363 -0.242667 -1.770085 18 6 0 2.652129 -0.968652 1.055304 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851020 -0.456763 -2.113534 21 6 0 -3.121955 2.659745 1.390037 22 6 0 2.404190 -1.316186 2.361077 23 6 0 -5.722445 -0.899764 -1.130600 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665478 3.762670 -0.326778 26 6 0 5.113893 -0.523132 1.273418 27 6 0 4.033605 -0.211580 -0.863674 28 6 0 6.325805 -0.139735 0.723527 29 6 0 5.240571 0.173449 -1.425457 30 6 0 6.396668 0.211818 -0.633142 31 6 0 7.644501 0.607722 -1.204980 32 1 0 -1.527096 -2.012023 1.021025 33 1 0 -0.380009 1.026582 1.182292 34 1 0 -1.859183 0.401384 1.947529 35 1 0 -0.152177 -2.100719 -1.710634 36 1 0 -1.796865 -2.678097 -1.370162 37 1 0 -0.403995 -3.479865 -0.623395 38 1 0 -1.072141 1.245318 -1.315343 39 1 0 -2.815610 0.095400 -2.522220 40 1 0 -5.989095 -1.482386 0.935039 41 1 0 -5.210907 -0.286384 -3.121921 42 1 0 -3.535359 2.283129 2.315311 43 1 0 3.087303 -1.361175 3.197151 44 1 0 -2.679762 4.528942 -1.089827 45 1 0 5.081138 -0.792793 2.323729 46 1 0 3.135043 -0.242799 -1.469274 47 1 0 7.219542 -0.111147 1.337572 48 1 0 5.294138 0.445246 -2.474358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611103 4.273459 6.297555 0.000000 5 N 5.076038 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130620 4.811772 7 N 5.930800 4.755720 6.548569 2.772506 1.351440 8 N 7.156604 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862524 15.805350 9.564613 11.110825 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672705 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618787 25 C 7.072933 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717201 12.437721 6.551456 7.703889 27 C 4.977162 8.087432 11.095520 4.948494 6.753595 28 C 6.077531 9.996660 13.545175 7.479570 8.732939 29 C 6.294672 9.450559 12.318229 6.117493 7.903688 30 C 6.767082 10.331806 13.496285 7.297475 8.827105 31 C 8.191656 11.723302 14.757298 8.524126 10.067330 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821332 4.585816 7.064995 3.851770 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866913 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186141 6.699480 44 H 8.006099 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677574 12.667187 7.033039 7.910462 46 H 4.909698 7.483605 10.182652 4.049321 6.146542 47 H 6.775566 10.845076 14.532607 8.508753 9.613693 48 H 7.118541 9.938458 12.445909 6.288272 8.242736 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717212 12.703877 0.000000 10 C 3.235755 2.974539 4.501497 10.398818 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424843 4.416672 11.841355 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702920 12.939627 2.577687 17 C 5.504700 3.703668 4.731848 12.236841 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855666 5.240292 5.255606 14.236361 3.867901 20 C 6.839785 4.733219 5.278862 13.589971 3.844840 21 C 6.058000 2.198941 1.324467 12.295965 3.606674 22 C 2.315168 6.471084 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509174 4.332998 24 C 2.454814 6.710188 8.605035 5.395752 5.557411 25 C 6.398039 1.323694 1.353544 11.752110 4.127460 26 C 3.746091 7.844288 9.621098 4.833156 6.830108 27 C 2.830746 6.577499 8.655380 4.833741 5.641630 28 C 4.880645 8.714337 10.557674 3.511186 7.934389 29 C 4.216399 7.588642 9.681887 3.511445 6.933062 30 C 5.073934 8.604420 10.590326 2.591977 7.984418 31 C 6.468495 9.740296 11.731500 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968540 2.734477 4.159905 9.480684 2.160943 34 H 4.072866 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293258 7.178469 9.319619 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134809 3.502389 38 H 3.792941 1.917715 4.052220 9.744457 1.934181 39 H 5.279600 3.545944 4.959973 11.538138 2.710545 40 H 7.586465 6.078226 5.814310 15.074061 4.730549 41 H 7.581751 5.306506 5.862133 14.000315 4.714281 42 H 6.411553 3.228129 2.153177 12.902044 4.016855 43 H 3.359285 7.332867 8.684292 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911987 4.961052 45 H 4.111186 8.215544 9.827912 5.633539 7.108136 46 H 2.449406 5.889026 8.048802 5.652403 4.881236 47 H 5.847214 9.637209 11.398260 3.494347 8.904616 48 H 4.844643 7.766109 9.922978 3.495020 7.271893 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689091 8.337991 6.625881 4.732209 27 C 5.223851 5.876577 7.086684 5.359271 4.123779 28 C 7.366348 7.826510 9.445899 7.697993 5.979922 29 C 6.586736 7.141799 8.356877 6.633982 5.509477 30 C 7.548959 8.030021 9.459891 7.706671 6.310241 31 C 8.923370 9.354399 10.760400 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835710 8.595093 6.947569 4.863984 46 H 4.570927 5.312958 6.256297 4.578623 3.716675 47 H 8.305853 8.711135 10.422626 8.681126 6.876337 48 H 7.049105 7.595912 8.616011 6.950701 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827690 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342232 7.250689 5.585239 5.076683 26 C 9.127137 9.158312 2.511244 10.494086 10.524986 27 C 8.141420 7.607226 2.482763 9.440174 8.975457 28 C 10.326674 10.156576 3.780619 11.685546 11.535633 29 C 9.462887 8.776581 3.762792 10.744841 10.134635 30 C 10.483243 9.991340 4.273867 11.805491 11.364376 31 C 11.829920 11.210459 5.702423 13.137643 12.573649 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893265 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636795 4.296989 5.490220 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102584 4.405543 5.371465 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798578 4.892437 7.953250 6.368214 5.533498 45 H 9.240341 9.540994 2.745890 10.611615 10.883472 46 H 7.391778 6.661202 2.670873 8.643282 8.014865 47 H 11.250939 11.180291 4.655777 12.619528 12.558983 48 H 9.811053 8.868316 4.630101 11.037130 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823404 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632891 7.946821 0.000000 26 C 8.830260 3.025629 11.106186 1.403779 9.024818 27 C 8.032793 3.778118 9.783934 1.403216 7.807729 28 C 9.876309 4.409611 12.213752 2.425954 9.857742 29 C 9.167362 4.960032 11.019367 2.426836 8.751870 30 C 10.034430 5.219198 12.180147 2.803776 9.737808 31 C 11.263280 6.624126 13.451888 4.232350 10.817607 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663772 3.871284 34 H 2.646807 4.614913 5.108097 6.065292 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634057 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124532 5.635064 3.138957 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058139 8.515189 2.162733 9.989959 6.336341 41 H 5.779374 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945172 5.175756 8.213043 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480615 6.223378 8.508380 1.081491 45 H 8.948884 2.727890 11.342893 2.165832 9.369498 46 H 7.466622 4.044490 8.888273 2.147339 7.141087 47 H 10.706407 5.068264 13.198818 3.408811 10.746634 48 H 9.521983 5.902193 11.179438 3.409985 8.886669 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709017 5.019862 6.821928 6.254527 7.062789 34 H 7.066325 6.557709 8.293673 7.863555 8.651871 35 H 6.254985 4.669792 7.192694 5.859599 7.028242 36 H 7.706553 6.350955 8.763822 7.593411 8.719449 37 H 6.541197 5.516495 7.632881 6.771347 7.738064 38 H 6.935136 5.328715 7.797754 6.404012 7.570775 39 H 8.812857 7.053847 9.703382 8.130869 9.404692 40 H 11.149485 10.261815 12.389682 11.593927 12.599073 41 H 11.223927 9.516632 12.161607 10.598247 11.881836 42 H 9.152607 8.580137 10.278453 9.770417 10.565457 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583811 8.221496 10.304612 9.045146 10.061198 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382558 3.251913 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740627 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319269 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438287 41 H 13.028262 5.806229 6.602099 6.116077 5.556464 42 H 11.840132 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397767 5.926846 44 H 11.044440 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868315 7.052350 6.736048 46 H 4.596569 5.573804 4.582327 6.085377 3.783641 47 H 2.676179 8.956406 7.685813 9.113616 8.221448 48 H 2.676178 8.048919 6.775321 8.409816 6.060326 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592368 6.667637 8.347286 9.354829 44 H 7.266328 8.338926 3.662990 4.661170 7.154567 45 H 8.031571 6.781783 7.433679 9.307563 11.178285 46 H 5.501293 4.870206 4.465264 6.052548 9.516680 47 H 9.757902 8.562241 8.810787 10.753833 13.285723 48 H 7.826675 7.162491 6.520195 8.117431 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610404 0.000000 44 H 5.807191 4.167815 9.291432 0.000000 45 H 11.654945 9.149065 2.249734 10.010235 0.000000 46 H 8.508115 8.074507 4.798809 7.531631 4.298448 47 H 13.207341 11.061485 4.700639 11.199059 2.451514 48 H 10.550383 10.211697 6.348172 9.065130 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119441986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 721. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003155 -0.000002077 2 9 0.000000313 -0.000002322 -0.000000749 3 9 -0.000000151 0.000001418 -0.000000208 4 8 -0.000000188 0.000001464 0.000000597 5 7 -0.000000012 -0.000001063 0.000003030 6 7 0.000000124 -0.000000230 -0.000001323 7 7 -0.000000157 0.000000388 0.000003678 8 7 -0.000000017 -0.000001168 0.000005272 9 7 -0.000000328 0.000002429 -0.000000009 10 6 0.000000004 0.000000059 0.000000093 11 6 0.000000089 -0.000000378 -0.000001690 12 6 0.000000129 -0.000001388 0.000001309 13 6 -0.000000034 0.000000427 0.000000007 14 6 -0.000000019 0.000001094 -0.000002858 15 6 0.000000220 -0.000001056 -0.000001678 16 6 0.000000077 -0.000000791 -0.000000397 17 6 -0.000000270 0.000001988 0.000000313 18 6 0.000000174 -0.000001193 -0.000001525 19 6 0.000000073 -0.000000479 -0.000000510 20 6 -0.000000310 0.000002339 0.000000285 21 6 0.000000035 -0.000001808 0.000003824 22 6 0.000000431 -0.000002807 -0.000001881 23 6 -0.000000120 0.000001098 -0.000000140 24 6 0.000000097 -0.000000450 -0.000001157 25 6 -0.000000279 0.000000284 0.000005164 26 6 0.000000146 -0.000001357 -0.000001302 27 6 -0.000000131 0.000001213 -0.000000705 28 6 0.000000097 -0.000000644 -0.000000882 29 6 -0.000000328 0.000001960 -0.000000497 30 6 -0.000000161 0.000001043 -0.000000561 31 6 -0.000000016 0.000001876 -0.000000356 32 1 0.000000244 -0.000001356 -0.000002127 33 1 0.000000131 -0.000001492 0.000001434 34 1 0.000000265 -0.000002507 0.000000887 35 1 -0.000000157 0.000002072 -0.000002443 36 1 -0.000000081 0.000001576 -0.000002911 37 1 0.000000069 0.000000724 -0.000004104 38 1 -0.000000264 0.000001555 0.000001811 39 1 -0.000000373 0.000002944 0.000000650 40 1 0.000000212 -0.000001455 -0.000000818 41 1 -0.000000447 0.000003570 0.000000536 42 1 0.000000251 -0.000003039 0.000003438 43 1 0.000000530 -0.000003816 -0.000002010 44 1 -0.000000371 0.000001182 0.000006081 45 1 0.000000399 -0.000002631 -0.000001616 46 1 -0.000000191 0.000001926 -0.000000646 47 1 0.000000226 -0.000001318 -0.000001087 48 1 -0.000000374 0.000003271 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 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 0.000000021 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.31716081D-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: 0.49713 0.50287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 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1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 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-3.14030 -0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24692 D32 -2.98850 -0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 -0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 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D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 D64 -1.24510 -0.00000 0.00000 0.00000 0.00000 -1.24510 D65 -2.17213 -0.00000 0.00000 0.00000 0.00000 -2.17213 D66 0.93812 0.00000 0.00000 0.00000 0.00000 0.93813 D67 -0.10990 -0.00000 0.00000 0.00000 0.00000 -0.10990 D68 3.00036 0.00000 0.00000 0.00000 0.00000 3.00036 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13901 D87 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11762 -0.00000 -0.00000 -0.00000 -0.00000 -3.11762 D90 0.02433 -0.00000 -0.00000 -0.00000 -0.00000 0.02432 D91 0.02311 -0.00000 -0.00000 -0.00000 -0.00000 0.02310 D92 -3.11813 -0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D121 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.864010D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714686 2.562759 2 9 0 -3.569173 -1.142493 1.732035 3 9 0 -7.010385 -1.112128 -1.438017 4 8 0 -0.873534 0.290039 -1.258590 5 7 0 -2.130538 2.040723 0.730527 6 7 0 1.550231 -1.017787 0.229947 7 7 0 -1.823186 2.743053 -0.382423 8 7 0 -3.484554 3.761616 0.750807 9 7 0 8.660736 0.930170 -1.670595 10 6 0 -1.561268 -0.209903 -0.138847 11 6 0 -0.886745 -1.562356 0.256230 12 6 0 -1.438018 0.801600 1.025489 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805343 -2.513853 -0.940629 15 6 0 0.478387 -1.383439 0.866275 16 6 0 -3.968976 -0.907361 0.461953 17 6 0 -3.519365 -0.242668 -1.770084 18 6 0 2.652128 -0.968653 1.055304 19 6 0 -5.304184 -1.134717 0.170928 20 6 0 -4.851021 -0.456763 -2.113533 21 6 0 -3.121951 2.659746 1.390036 22 6 0 2.404189 -1.316190 2.361076 23 6 0 -5.722446 -0.899763 -1.130597 24 6 0 3.948810 -0.565557 0.491510 25 6 0 -2.665476 3.762669 -0.326779 26 6 0 5.113891 -0.523130 1.273419 27 6 0 4.033605 -0.211580 -0.863674 28 6 0 6.325803 -0.139731 0.723529 29 6 0 5.240571 0.173450 -1.425456 30 6 0 6.396667 0.211821 -0.633140 31 6 0 7.644500 0.607727 -1.204977 32 1 0 -1.527096 -2.012024 1.021024 33 1 0 -0.380007 1.026581 1.182289 34 1 0 -1.859180 0.401384 1.947528 35 1 0 -0.152177 -2.100721 -1.710635 36 1 0 -1.796866 -2.678098 -1.370163 37 1 0 -0.403996 -3.479867 -0.623397 38 1 0 -1.072142 1.245316 -1.315346 39 1 0 -2.815611 0.095398 -2.522220 40 1 0 -5.989095 -1.482382 0.935042 41 1 0 -5.210909 -0.286384 -3.121920 42 1 0 -3.535354 2.283131 2.315311 43 1 0 3.087302 -1.361180 3.197149 44 1 0 -2.679761 4.528941 -1.089829 45 1 0 5.081136 -0.792790 2.323731 46 1 0 3.135044 -0.242801 -1.469275 47 1 0 7.219540 -0.111142 1.337575 48 1 0 5.294138 0.445247 -2.474357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611104 4.273459 6.297555 0.000000 5 N 5.076039 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336676 8.722107 3.130621 4.811770 7 N 5.930802 4.755719 6.548568 2.772506 1.351440 8 N 7.156605 5.002025 6.401236 4.786120 2.189804 9 N 9.352698 12.862522 15.805351 9.564613 11.110820 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672706 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081975 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260413 9.980050 4.400989 5.660011 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140567 5.872930 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641454 11.141175 5.200952 6.618784 25 C 7.072935 5.395924 6.623952 4.017274 2.090252 26 C 4.702433 8.717198 12.437721 6.551456 7.703885 27 C 4.977162 8.087430 11.095521 4.948494 6.753593 28 C 6.077531 9.996658 13.545175 7.479569 8.732935 29 C 6.294672 9.450557 12.318230 6.117493 7.903684 30 C 6.767082 10.331805 13.496286 7.297475 8.827101 31 C 8.191656 11.723300 14.757299 8.524126 10.067325 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271160 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313885 6.347247 3.356052 2.059650 35 H 4.384918 4.944294 6.934454 2.537801 5.198534 36 H 4.784358 3.888803 5.444047 3.110438 5.176052 37 H 3.821331 4.585817 7.064996 3.851769 5.940621 38 H 5.208347 4.606877 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866913 3.475090 6.139308 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186143 6.699480 44 H 8.006101 6.396806 7.120197 4.610773 3.131544 45 H 4.433169 8.677571 12.667186 7.033039 7.910458 46 H 4.909698 7.483605 10.182654 4.049321 6.146541 47 H 6.775566 10.845073 14.532607 8.508753 9.613688 48 H 7.118541 9.938457 12.445911 6.288272 8.242733 6 7 8 9 10 6 N 0.000000 7 N 5.089092 0.000000 8 N 6.961540 2.254290 0.000000 9 N 7.613533 10.717208 12.703871 0.000000 10 C 3.235755 2.974539 4.501497 10.398816 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587852 2.428953 3.609079 10.453240 1.547258 13 C 4.676121 3.424842 4.416673 11.841354 1.535096 14 C 3.026085 5.383555 7.029982 10.099544 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702920 12.939626 2.577687 17 C 5.504701 3.703668 4.731849 12.236841 2.548755 18 C 1.377609 5.989346 7.754162 6.865815 4.444593 19 C 6.855666 5.240291 5.255606 14.236360 3.867901 20 C 6.839786 4.733218 5.278863 13.589973 3.844841 21 C 6.057998 2.198941 1.324467 12.295959 3.606675 22 C 2.315168 6.471085 7.940678 7.774631 4.816465 23 C 7.399786 5.388330 5.502390 14.509175 4.332998 24 C 2.454814 6.710186 8.605031 5.395752 5.557410 25 C 6.398038 1.323694 1.353544 11.752105 4.127460 26 C 3.746091 7.844285 9.621093 4.833157 6.830107 27 C 2.830746 6.577497 8.655377 4.833741 5.641629 28 C 4.880645 8.714333 10.557668 3.511186 7.934388 29 C 4.216398 7.588639 9.681883 3.511445 6.933061 30 C 5.073934 8.604416 10.590320 2.591977 7.984417 31 C 6.468495 9.740293 11.731494 1.163402 9.303297 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968537 2.734478 4.159905 9.480678 2.160942 34 H 4.072863 3.303541 3.919839 11.137283 2.194398 35 H 2.799428 5.293257 7.178470 9.319621 2.833946 36 H 4.064485 5.510464 6.986897 11.066675 2.768327 37 H 3.257152 6.387246 7.988576 10.134812 3.502389 38 H 3.792941 1.917715 4.052220 9.744456 1.934181 39 H 5.279600 3.545944 4.959974 11.538139 2.710545 40 H 7.586464 6.078225 5.814309 15.074060 4.730549 41 H 7.581752 5.306506 5.862135 14.000317 4.714281 42 H 6.411550 3.228129 2.153177 12.902037 4.016855 43 H 3.359285 7.332869 8.684292 7.746508 5.836396 44 H 7.099354 2.103221 2.150446 11.911982 4.961052 45 H 4.111186 8.215541 9.827907 5.633539 7.108135 46 H 2.449406 5.889025 8.048800 5.652403 4.881236 47 H 5.847214 9.637205 11.398253 3.494347 8.904615 48 H 4.844643 7.766106 9.922974 3.495020 7.271892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583204 7.054533 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689087 8.337990 6.625883 4.732209 27 C 5.223851 5.876574 7.086684 5.359272 4.123779 28 C 7.366348 7.826506 9.445898 7.697995 5.979922 29 C 6.586736 7.141796 8.356877 6.633983 5.509477 30 C 7.548959 8.030017 9.459890 7.706672 6.310241 31 C 8.923370 9.354395 10.760399 9.011881 7.720623 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626149 43 H 4.947982 5.465551 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835706 8.595092 6.947570 4.863984 46 H 4.570927 5.312957 6.256298 4.578623 3.716675 47 H 8.305853 8.711131 10.422625 8.681128 6.876337 48 H 7.049105 7.595909 8.616011 6.950702 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826214 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309096 6.827687 4.543822 4.997730 22 C 6.662661 7.301194 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809782 1.470284 9.276024 9.177969 25 C 4.912270 4.342232 7.250688 5.585238 5.076683 26 C 9.127135 9.158312 2.511244 10.494085 10.524986 27 C 8.141419 7.607227 2.482763 9.440174 8.975458 28 C 10.326672 10.156576 3.780619 11.685545 11.535633 29 C 9.462887 8.776582 3.762792 10.744841 10.134637 30 C 10.483242 9.991341 4.273867 11.805491 11.364377 31 C 11.829919 11.210459 5.702423 13.137643 12.573650 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631931 5.471890 5.749150 34 H 2.893265 4.122093 4.798434 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569257 4.994403 36 H 3.348167 3.009694 5.347769 4.130166 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803163 7.102581 4.405544 5.371467 43 H 7.581445 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953250 6.368213 5.533497 45 H 9.240339 9.540994 2.745891 10.611614 10.883472 46 H 7.391778 6.661204 2.670873 8.643283 8.014866 47 H 11.250937 11.180291 4.655777 12.619526 12.558983 48 H 9.811053 8.868317 4.630101 11.037130 10.191569 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823400 2.538618 9.812040 0.000000 25 C 2.090996 7.662955 5.632891 7.946819 0.000000 26 C 8.830254 3.025629 11.106185 1.403779 9.024814 27 C 8.032789 3.778118 9.783934 1.403216 7.807727 28 C 9.876303 4.409611 12.213752 2.425955 9.857737 29 C 9.167357 4.960032 11.019368 2.426836 8.751867 30 C 10.034424 5.219198 12.180147 2.803776 9.737804 31 C 11.263274 6.624127 13.451889 4.232350 10.817602 32 H 4.950269 4.211286 4.844332 5.688427 6.038176 33 H 3.198225 3.824900 6.132039 4.663768 3.871284 34 H 2.646807 4.614911 5.108097 6.065288 4.137732 35 H 6.410598 4.871277 5.727708 4.901456 6.527716 36 H 6.153628 5.781506 4.316254 6.398551 6.582296 37 H 7.009710 4.634057 5.932967 5.355665 7.593195 38 H 3.677149 5.671178 5.124531 5.635064 3.138957 39 H 4.687801 7.285978 3.372928 7.434839 4.276843 40 H 5.058138 8.515187 2.162733 9.989958 6.336340 41 H 5.779375 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945170 5.175758 8.213038 3.150613 43 H 7.615007 1.080595 9.826187 2.948847 8.471503 44 H 3.136743 8.480616 6.223377 8.508378 1.081491 45 H 8.948878 2.727890 11.342892 2.165832 9.369494 46 H 7.466620 4.044490 8.888274 2.147339 7.141087 47 H 10.706400 5.068264 13.198818 3.408811 10.746629 48 H 9.521979 5.902193 11.179439 3.409985 8.886666 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709012 5.019858 6.821923 6.254523 7.062784 34 H 7.066320 6.557705 8.293668 7.863552 8.651867 35 H 6.254986 4.669793 7.192695 5.859600 7.028244 36 H 7.706555 6.350955 8.763824 7.593412 8.719451 37 H 6.541200 5.516497 7.632884 6.771349 7.738067 38 H 6.935136 5.328715 7.797753 6.404011 7.570774 39 H 8.812858 7.053848 9.703382 8.130871 9.404693 40 H 11.149483 10.261815 12.389680 11.593927 12.599073 41 H 11.223928 9.516633 12.161608 10.598249 11.881837 42 H 9.152600 8.580133 10.278446 9.770412 10.565450 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583808 8.221495 10.304608 9.045143 10.061195 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382553 3.251914 0.000000 34 H 10.015029 2.606382 1.778881 0.000000 35 H 8.269194 3.059450 4.266256 4.749374 0.000000 36 H 9.998166 2.496839 4.716688 4.527048 1.776031 37 H 9.045715 2.473871 4.854807 4.877635 1.774132 38 H 8.740626 4.034336 2.600976 3.460924 3.492642 39 H 10.555167 4.319268 4.530194 4.581161 3.546194 40 H 13.957907 4.494146 6.149626 4.650795 6.438289 41 H 13.028264 5.806228 6.602099 6.116078 5.556465 42 H 11.840125 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667258 5.397766 5.926846 44 H 11.044435 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868311 7.052345 6.736049 46 H 4.596570 5.573804 4.582324 6.085375 3.783642 47 H 2.676179 8.956406 7.685807 9.113610 8.221449 48 H 2.676178 8.048919 6.775317 8.409813 6.060328 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412166 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420191 7.187041 4.508453 5.357790 4.701604 43 H 6.815403 5.592367 6.667639 8.347287 9.354828 44 H 7.266327 8.338926 3.662990 4.661170 7.154566 45 H 8.031572 6.781786 7.433679 9.307563 11.178283 46 H 5.501293 4.870206 4.465265 6.052550 9.516681 47 H 9.757904 8.562244 8.810786 10.753834 13.285721 48 H 7.826676 7.162493 6.520194 8.117433 11.943664 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485520 7.610402 0.000000 44 H 5.807191 4.167815 9.291433 0.000000 45 H 11.654945 9.149058 2.249734 10.010232 0.000000 46 H 8.508117 8.074505 4.798809 7.531630 4.298448 47 H 13.207341 11.061476 4.700639 11.199054 2.451514 48 H 10.550385 10.211693 6.348172 9.065128 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119983182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 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 0.000000465 -0.000003136 -0.000002109 2 9 0.000000308 -0.000002323 -0.000000764 3 9 -0.000000165 0.000001412 -0.000000214 4 8 -0.000000200 0.000001483 0.000000609 5 7 0.000000008 -0.000001026 0.000002951 6 7 0.000000063 -0.000000244 -0.000001364 7 7 -0.000000182 0.000000363 0.000003766 8 7 -0.000000077 -0.000001112 0.000005263 9 7 -0.000000273 0.000002441 -0.000000035 10 6 -0.000000014 0.000000075 0.000000089 11 6 0.000000111 -0.000000388 -0.000001672 12 6 0.000000116 -0.000001351 0.000001312 13 6 -0.000000055 0.000000415 0.000000007 14 6 -0.000000023 0.000001095 -0.000002855 15 6 0.000000184 -0.000001062 -0.000001666 16 6 0.000000115 -0.000000779 -0.000000416 17 6 -0.000000251 0.000001988 0.000000344 18 6 0.000000200 -0.000001199 -0.000001469 19 6 0.000000081 -0.000000486 -0.000000491 20 6 -0.000000292 0.000002347 0.000000272 21 6 0.000000083 -0.000001883 0.000003836 22 6 0.000000409 -0.000002816 -0.000001846 23 6 -0.000000128 0.000001095 -0.000000143 24 6 0.000000102 -0.000000443 -0.000001165 25 6 -0.000000224 0.000000249 0.000005136 26 6 0.000000234 -0.000001345 -0.000001288 27 6 -0.000000102 0.000001237 -0.000000759 28 6 0.000000124 -0.000000601 -0.000001057 29 6 -0.000000163 0.000001979 -0.000000419 30 6 -0.000000073 0.000001063 -0.000000590 31 6 -0.000000329 0.000001781 -0.000000214 32 1 0.000000248 -0.000001353 -0.000002134 33 1 0.000000122 -0.000001496 0.000001435 34 1 0.000000268 -0.000002507 0.000000885 35 1 -0.000000156 0.000002071 -0.000002447 36 1 -0.000000077 0.000001576 -0.000002912 37 1 0.000000070 0.000000724 -0.000004105 38 1 -0.000000254 0.000001543 0.000001802 39 1 -0.000000381 0.000002946 0.000000653 40 1 0.000000207 -0.000001459 -0.000000818 41 1 -0.000000451 0.000003570 0.000000537 42 1 0.000000233 -0.000003042 0.000003450 43 1 0.000000537 -0.000003811 -0.000002014 44 1 -0.000000375 0.000001192 0.000006082 45 1 0.000000381 -0.000002643 -0.000001607 46 1 -0.000000215 0.000001929 -0.000000650 47 1 0.000000188 -0.000001332 -0.000001094 48 1 -0.000000396 0.000003262 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 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 0.000000011 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 Trust test= 0.00D+00 RLast= 7.20D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.28409534D-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= 4.19018961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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-3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.247143D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714669 2.562760 2 9 0 -3.569175 -1.142504 1.732028 3 9 0 -7.010380 -1.112135 -1.438032 4 8 0 -0.873534 0.290052 -1.258582 5 7 0 -2.130550 2.040723 0.730540 6 7 0 1.550233 -1.017783 0.229945 7 7 0 -1.823196 2.743060 -0.382405 8 7 0 -3.484573 3.761610 0.750823 9 7 0 8.660747 0.930136 -1.670606 10 6 0 -1.561269 -0.209897 -0.138843 11 6 0 -0.886743 -1.562350 0.256229 12 6 0 -1.438025 0.801601 1.025498 13 6 0 -3.038199 -0.457645 -0.476214 14 6 0 -0.805338 -2.513843 -0.940633 15 6 0 0.478389 -1.383431 0.866274 16 6 0 -3.968977 -0.907367 0.461948 17 6 0 -3.519362 -0.242659 -1.770085 18 6 0 2.652130 -0.968646 1.055302 19 6 0 -5.304183 -1.134726 0.170918 20 6 0 -4.851017 -0.456758 -2.113538 21 6 0 -3.121968 2.659738 1.390048 22 6 0 2.404190 -1.316175 2.361077 23 6 0 -5.722442 -0.899766 -1.130607 24 6 0 3.948814 -0.565556 0.491507 25 6 0 -2.665490 3.762672 -0.326760 26 6 0 5.113890 -0.523105 1.273422 27 6 0 4.033615 -0.211611 -0.863685 28 6 0 6.325804 -0.139715 0.723530 29 6 0 5.240583 0.173411 -1.425468 30 6 0 6.396675 0.211805 -0.633147 31 6 0 7.644510 0.607701 -1.204986 32 1 0 -1.527093 -2.012022 1.021022 33 1 0 -0.380016 1.026585 1.182302 34 1 0 -1.859189 0.401379 1.947534 35 1 0 -0.152175 -2.100706 -1.710639 36 1 0 -1.796861 -2.678090 -1.370167 37 1 0 -0.403989 -3.479857 -0.623404 38 1 0 -1.072144 1.245329 -1.315334 39 1 0 -2.815608 0.095413 -2.522218 40 1 0 -5.989094 -1.482398 0.935028 41 1 0 -5.210903 -0.286375 -3.121925 42 1 0 -3.535374 2.283116 2.315319 43 1 0 3.087303 -1.361163 3.197150 44 1 0 -2.679775 4.528948 -1.089806 45 1 0 5.081129 -0.792739 2.323740 46 1 0 3.135058 -0.242849 -1.469290 47 1 0 7.219537 -0.111107 1.337581 48 1 0 5.294155 0.445182 -2.474376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076029 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336680 8.722107 3.130622 4.811779 7 N 5.930791 4.755721 6.548569 2.772507 1.351440 8 N 7.156595 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862533 15.805353 9.564622 11.110850 10 C 3.861578 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672697 2.969938 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260417 9.980050 4.400987 5.660018 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140561 5.872928 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641461 11.141176 5.200953 6.618798 25 C 7.072924 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717201 12.437719 6.551451 7.703885 27 C 4.977163 8.087442 11.095524 4.948508 6.753628 28 C 6.077531 9.996662 13.545174 7.479568 8.732942 29 C 6.294672 9.450569 12.318234 6.117507 7.903723 30 C 6.767082 10.331813 13.496287 7.297481 8.827125 31 C 8.191656 11.723310 14.757301 8.524133 10.067353 32 H 2.767174 2.330599 6.076445 3.305038 4.107710 33 H 3.271148 3.895880 7.443252 2.596913 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944290 6.934448 2.537802 5.198534 36 H 4.784362 3.888796 5.444042 3.110442 5.176052 37 H 3.821339 4.585813 7.064994 3.851770 5.940621 38 H 5.208338 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325147 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866906 3.475089 6.139302 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186137 6.699476 44 H 8.006090 6.396808 7.120198 4.610774 3.131544 45 H 4.433168 8.677570 12.667183 7.033028 7.910443 46 H 4.909699 7.483619 10.182659 4.049345 6.146591 47 H 6.775565 10.845076 14.532605 8.508747 9.613688 48 H 7.118542 9.938471 12.445917 6.288292 8.242784 6 7 8 9 10 6 N 0.000000 7 N 5.089100 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613533 10.717238 12.703911 0.000000 10 C 3.235759 2.974540 4.501496 10.398826 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587862 2.428952 3.609079 10.453262 1.547258 13 C 4.676123 3.424843 4.416671 11.841361 1.535096 14 C 3.026081 5.383557 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317746 4.702919 12.939633 2.577687 17 C 5.504701 3.703668 4.731845 12.236846 2.548755 18 C 1.377609 5.989349 7.754170 6.865815 4.444594 19 C 6.855668 5.240293 5.255604 14.236366 3.867901 20 C 6.839785 4.733219 5.278859 13.589975 3.844840 21 C 6.058008 2.198941 1.324467 12.295995 3.606673 22 C 2.315168 6.471079 7.940676 7.774630 4.816463 23 C 7.399786 5.388331 5.502387 14.509179 4.332998 24 C 2.454814 6.710198 8.605047 5.395752 5.557414 25 C 6.398047 1.323694 1.353544 11.752142 4.127460 26 C 3.746091 7.844282 9.621094 4.833156 6.830106 27 C 2.830747 6.577533 8.655418 4.833741 5.641643 28 C 4.880646 8.714337 10.557678 3.511186 7.934389 29 C 4.216399 7.588679 9.681930 3.511445 6.933075 30 C 5.073934 8.604440 10.590351 2.591977 7.984425 31 C 6.468495 9.740320 11.731530 1.163402 9.303306 32 H 3.329302 4.966698 6.102422 10.940440 2.143387 33 H 2.968549 2.734477 4.159905 9.480705 2.160943 34 H 4.072873 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178469 9.319613 2.833946 36 H 4.064482 5.510466 6.986894 11.066667 2.768327 37 H 3.257145 6.387247 7.988575 10.134796 3.502390 38 H 3.792944 1.917716 4.052220 9.744471 1.934181 39 H 5.279600 3.545944 4.959970 11.538142 2.710545 40 H 7.586466 6.078227 5.814308 15.074067 4.730549 41 H 7.581751 5.306506 5.862130 14.000318 4.714281 42 H 6.411561 3.228129 2.153178 12.902074 4.016854 43 H 3.359285 7.332861 8.684288 7.746507 5.836393 44 H 7.099362 2.103221 2.150446 11.912020 4.961052 45 H 4.111186 8.215521 9.827889 5.633539 7.108128 46 H 2.449406 5.889079 8.048857 5.652403 4.881257 47 H 5.847215 9.637200 11.398253 3.494347 8.904614 48 H 4.844644 7.766162 9.923037 3.495020 7.271911 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456909 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089172 2.798011 5.178730 6.532363 24 C 4.942829 5.583216 7.054536 5.333743 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689089 8.337989 6.625884 4.732209 27 C 5.223852 5.876603 7.086694 5.359260 4.123780 28 C 7.366348 7.826513 9.445899 7.697994 5.979922 29 C 6.586736 7.141826 8.356887 6.633971 5.509477 30 C 7.548959 8.030037 9.459896 7.706666 6.310242 31 C 8.923370 9.354416 10.760406 9.011873 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465548 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835695 8.595087 6.947577 4.863984 46 H 4.570928 5.312997 6.256312 4.578604 3.716676 47 H 8.305853 8.711132 10.422623 8.681130 6.876337 48 H 7.049106 7.595947 8.616025 6.950685 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827696 4.543819 4.997726 22 C 6.662662 7.301192 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809783 1.470284 9.276027 9.177969 25 C 4.912271 4.342231 7.250693 5.585239 5.076681 26 C 9.127136 9.158309 2.511244 10.494086 10.524983 27 C 8.141428 7.607233 2.482764 9.440181 8.975462 28 C 10.326675 10.156574 3.780619 11.685547 11.535631 29 C 9.462897 8.776589 3.762792 10.744848 10.134641 30 C 10.483249 9.991343 4.273867 11.805496 11.364378 31 C 11.829927 11.210463 5.702423 13.137648 12.573652 32 H 2.737813 3.858764 4.307634 3.969727 4.826260 33 H 4.140015 4.492557 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798442 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636796 4.296987 5.490218 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803158 7.102591 4.405540 5.371461 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798578 4.892436 7.953254 6.368214 5.533497 45 H 9.240336 9.540987 2.745890 10.611611 10.883466 46 H 7.391791 6.661215 2.670874 8.643293 8.014874 47 H 11.250937 11.180288 4.655777 12.619526 12.558979 48 H 9.811065 8.868328 4.630101 11.037140 10.191576 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823417 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632890 7.946832 0.000000 26 C 8.830257 3.025628 11.106184 1.403779 9.024812 27 C 8.032828 3.778118 9.783939 1.403215 7.807768 28 C 9.876314 4.409611 12.213752 2.425955 9.857744 29 C 9.167400 4.960032 11.019373 2.426836 8.751912 30 C 10.034453 5.219198 12.180150 2.803776 9.737832 31 C 11.263308 6.624126 13.451892 4.232350 10.817635 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824897 6.132039 4.663783 3.871284 34 H 2.646807 4.614912 5.108097 6.065301 4.137732 35 H 6.410597 4.871279 5.727702 4.901453 6.527717 36 H 6.153625 5.781507 4.316249 6.398548 6.582297 37 H 7.009709 4.634060 5.932965 5.355657 7.593195 38 H 3.677149 5.671172 5.124532 5.635068 3.138957 39 H 4.687797 7.285975 3.372928 7.434838 4.276840 40 H 5.058137 8.515191 2.162733 9.989961 6.336341 41 H 5.779371 9.439991 2.145523 9.850647 5.539572 42 H 1.081145 6.945172 5.175752 8.213056 3.150613 43 H 7.615005 1.080595 9.826188 2.948847 8.471497 44 H 3.136743 8.480610 6.223378 8.508391 1.081491 45 H 8.948864 2.727889 11.342888 2.165832 9.369473 46 H 7.466673 4.044491 8.888282 2.147339 7.141144 47 H 10.706402 5.068263 13.198816 3.408811 10.746625 48 H 9.522036 5.902193 11.179447 3.409985 8.886729 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709014 5.019893 6.821931 6.254559 7.062808 34 H 7.066324 6.557732 8.293677 7.863580 8.651887 35 H 6.254989 4.669781 7.192695 5.859588 7.028237 36 H 7.706556 6.350945 8.763823 7.593401 8.719445 37 H 6.541201 5.516475 7.632881 6.771326 7.738054 38 H 6.935130 5.328737 7.797752 6.404035 7.570786 39 H 8.812853 7.053854 9.703379 8.130877 9.404695 40 H 11.149485 10.261822 12.389683 11.593934 12.599078 41 H 11.223924 9.516636 12.161605 10.598251 11.881837 42 H 9.152606 8.580170 10.278459 9.770454 10.565480 43 H 2.917212 4.325200 4.254247 5.325424 5.300693 44 H 9.583804 8.221535 10.304613 9.045190 10.061223 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382578 3.251912 0.000000 34 H 10.015051 2.606380 1.778881 0.000000 35 H 8.269186 3.059450 4.266259 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527047 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740640 4.034336 2.600975 3.460924 3.492644 39 H 10.555169 4.319271 4.530194 4.581160 3.546192 40 H 13.957913 4.494147 6.149626 4.650796 6.438283 41 H 13.028264 5.806231 6.602098 6.116077 5.556461 42 H 11.840159 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667253 5.397766 5.926848 44 H 11.044469 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844875 5.868298 7.052337 6.736057 46 H 4.596569 5.573803 4.582373 6.085411 3.783620 47 H 2.676179 8.956406 7.685808 9.113613 8.221452 48 H 2.676178 8.048918 6.775363 8.409848 6.060310 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412166 0.000000 40 H 4.931371 6.132859 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357786 4.701600 43 H 6.815404 5.592371 6.667631 8.347283 9.354832 44 H 7.266329 8.338926 3.662990 4.661168 7.154568 45 H 8.031578 6.781797 7.433663 9.307555 11.178282 46 H 5.501277 4.870173 4.465302 6.052562 9.516690 47 H 9.757906 8.562247 8.810780 10.753828 13.285722 48 H 7.826661 7.162463 6.520229 8.117444 11.943673 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807190 4.167815 9.291425 0.000000 45 H 11.654938 9.149048 2.249732 10.010209 0.000000 46 H 8.508123 8.074554 4.798809 7.531689 4.298448 47 H 13.207336 11.061482 4.700638 11.199049 2.451514 48 H 10.550391 10.211746 6.348172 9.065194 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116573660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3486 3311. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003114 -0.000002188 2 9 0.000000291 -0.000002315 -0.000000787 3 9 -0.000000203 0.000001407 -0.000000218 4 8 -0.000000213 0.000001496 0.000000592 5 7 0.000000088 -0.000000960 0.000002800 6 7 0.000000047 -0.000000231 -0.000001405 7 7 -0.000000307 0.000000300 0.000003912 8 7 -0.000000162 -0.000000973 0.000005215 9 7 -0.000000342 0.000002430 -0.000000003 10 6 -0.000000034 0.000000058 0.000000139 11 6 0.000000112 -0.000000350 -0.000001670 12 6 0.000000076 -0.000001286 0.000001328 13 6 -0.000000095 0.000000413 -0.000000083 14 6 -0.000000024 0.000001075 -0.000002866 15 6 0.000000152 -0.000001110 -0.000001584 16 6 0.000000160 -0.000000774 -0.000000384 17 6 -0.000000203 0.000001979 0.000000413 18 6 0.000000232 -0.000001198 -0.000001376 19 6 0.000000089 -0.000000488 -0.000000459 20 6 -0.000000297 0.000002347 0.000000259 21 6 0.000000199 -0.000002046 0.000003887 22 6 0.000000408 -0.000002842 -0.000001849 23 6 -0.000000102 0.000001112 -0.000000168 24 6 0.000000122 -0.000000448 -0.000001137 25 6 -0.000000113 0.000000196 0.000005089 26 6 0.000000243 -0.000001348 -0.000001291 27 6 -0.000000138 0.000001238 -0.000000791 28 6 0.000000063 -0.000000653 -0.000000912 29 6 -0.000000273 0.000001979 -0.000000479 30 6 -0.000000140 0.000001047 -0.000000537 31 6 -0.000000045 0.000001861 -0.000000346 32 1 0.000000264 -0.000001353 -0.000002140 33 1 0.000000104 -0.000001502 0.000001436 34 1 0.000000279 -0.000002506 0.000000874 35 1 -0.000000155 0.000002073 -0.000002448 36 1 -0.000000072 0.000001576 -0.000002910 37 1 0.000000069 0.000000722 -0.000004107 38 1 -0.000000245 0.000001531 0.000001795 39 1 -0.000000387 0.000002936 0.000000651 40 1 0.000000198 -0.000001458 -0.000000812 41 1 -0.000000456 0.000003568 0.000000530 42 1 0.000000205 -0.000003028 0.000003494 43 1 0.000000531 -0.000003812 -0.000002032 44 1 -0.000000395 0.000001210 0.000006078 45 1 0.000000391 -0.000002653 -0.000001623 46 1 -0.000000214 0.000001941 -0.000000648 47 1 0.000000213 -0.000001337 -0.000001094 48 1 -0.000000391 0.000003288 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.30458690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11346 0.88654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.416075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714677 2.562761 2 9 0 -3.569174 -1.142497 1.732032 3 9 0 -7.010382 -1.112133 -1.438025 4 8 0 -0.873534 0.290044 -1.258586 5 7 0 -2.130544 2.040724 0.730531 6 7 0 1.550232 -1.017785 0.229947 7 7 0 -1.823190 2.743056 -0.382416 8 7 0 -3.484563 3.761614 0.750810 9 7 0 8.660739 0.930156 -1.670601 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256231 12 6 0 -1.438022 0.801602 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940628 15 6 0 0.478388 -1.383434 0.866277 16 6 0 -3.968977 -0.907364 0.461951 17 6 0 -3.519363 -0.242665 -1.770085 18 6 0 2.652129 -0.968650 1.055304 19 6 0 -5.304183 -1.134721 0.170923 20 6 0 -4.851019 -0.456762 -2.113535 21 6 0 -3.121959 2.659743 1.390039 22 6 0 2.404190 -1.316182 2.361078 23 6 0 -5.722444 -0.899765 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665482 3.762671 -0.326774 26 6 0 5.113893 -0.523128 1.273418 27 6 0 4.033607 -0.211585 -0.863676 28 6 0 6.325805 -0.139733 0.723526 29 6 0 5.240574 0.173442 -1.425459 30 6 0 6.396670 0.211814 -0.633144 31 6 0 7.644504 0.607716 -1.204982 32 1 0 -1.527095 -2.012022 1.021025 33 1 0 -0.380011 1.026584 1.182295 34 1 0 -1.859185 0.401383 1.947531 35 1 0 -0.152176 -2.100716 -1.710634 36 1 0 -1.796864 -2.678096 -1.370162 37 1 0 -0.403993 -3.479863 -0.623396 38 1 0 -1.072142 1.245321 -1.315341 39 1 0 -2.815609 0.095403 -2.522219 40 1 0 -5.989095 -1.482390 0.935036 41 1 0 -5.210905 -0.286382 -3.121923 42 1 0 -3.535365 2.283126 2.315312 43 1 0 3.087303 -1.361171 3.197151 44 1 0 -2.679766 4.528944 -1.089822 45 1 0 5.081137 -0.792784 2.323731 46 1 0 3.135046 -0.242807 -1.469277 47 1 0 7.219542 -0.111142 1.337572 48 1 0 5.294141 0.445234 -2.474362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156601 5.002025 6.401235 4.786120 2.189804 9 N 9.352697 12.862527 15.805350 9.564615 11.110832 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081972 6.380811 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260415 9.980050 4.400988 5.660015 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843695 6.111041 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140564 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641458 11.141175 5.200952 6.618791 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551456 7.703890 27 C 4.977162 8.087434 11.095520 4.948497 6.753603 28 C 6.077531 9.996662 13.545175 7.479570 8.732942 29 C 6.294672 9.450561 12.318230 6.117496 7.903696 30 C 6.767082 10.331809 13.496285 7.297476 8.827111 31 C 8.191656 11.723305 14.757299 8.524127 10.067337 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944291 6.934451 2.537802 5.198534 36 H 4.784359 3.888799 5.444044 3.110440 5.176052 37 H 3.821334 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866912 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186140 6.699479 44 H 8.006096 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677574 12.667187 7.033037 7.910461 46 H 4.909698 7.483608 10.182653 4.049325 6.146552 47 H 6.775566 10.845077 14.532607 8.508752 9.613695 48 H 7.118541 9.938461 12.445910 6.288275 8.242747 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717220 12.703887 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453249 1.547258 13 C 4.676122 3.424843 4.416672 11.841356 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317746 4.702919 12.939628 2.577687 17 C 5.504700 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989347 7.754166 6.865815 4.444594 19 C 6.855667 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278861 13.589972 3.844841 21 C 6.058003 2.198941 1.324467 12.295974 3.606674 22 C 2.315168 6.471083 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509175 4.332998 24 C 2.454814 6.710191 8.605039 5.395752 5.557412 25 C 6.398042 1.323694 1.353544 11.752119 4.127460 26 C 3.746091 7.844288 9.621100 4.833156 6.830108 27 C 2.830746 6.577506 8.655389 4.833741 5.641633 28 C 4.880645 8.714339 10.557678 3.511186 7.934390 29 C 4.216399 7.588650 9.681897 3.511445 6.933065 30 C 5.073934 8.604426 10.590333 2.591977 7.984420 31 C 6.468495 9.740303 11.731509 1.163402 9.303300 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968543 2.734477 4.159905 9.480690 2.160943 34 H 4.072868 3.303541 3.919839 11.137293 2.194398 35 H 2.799427 5.293258 7.178469 9.319617 2.833946 36 H 4.064484 5.510465 6.986895 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134805 3.502389 38 H 3.792941 1.917716 4.052220 9.744461 1.934181 39 H 5.279599 3.545944 4.959972 11.538138 2.710545 40 H 7.586465 6.078227 5.814309 15.074063 4.730549 41 H 7.581751 5.306506 5.862132 14.000315 4.714281 42 H 6.411556 3.228129 2.153177 12.902053 4.016854 43 H 3.359285 7.332865 8.684292 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911996 4.961052 45 H 4.111186 8.215542 9.827911 5.633539 7.108135 46 H 2.449406 5.889036 8.048813 5.652403 4.881240 47 H 5.847214 9.637210 11.398263 3.494347 8.904617 48 H 4.844643 7.766120 9.922991 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689093 8.337991 6.625881 4.732209 27 C 5.223851 5.876583 7.086686 5.359269 4.123779 28 C 7.366348 7.826513 9.445900 7.697992 5.979922 29 C 6.586736 7.141806 8.356879 6.633979 5.509477 30 C 7.548959 8.030026 9.459892 7.706669 6.310241 31 C 8.923370 9.354404 10.760401 9.011877 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943554 6.408209 5.626151 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835709 8.595093 6.947570 4.863984 46 H 4.570927 5.312966 6.256300 4.578619 3.716675 47 H 8.305853 8.711137 10.422626 8.681126 6.876337 48 H 7.049105 7.595920 8.616013 6.950697 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309093 6.827692 4.543821 4.997728 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342231 7.250691 5.585239 5.076682 26 C 9.127137 9.158312 2.511244 10.494087 10.524986 27 C 8.141421 7.607227 2.482763 9.440176 8.975457 28 C 10.326675 10.156575 3.780619 11.685547 11.535633 29 C 9.462889 8.776582 3.762792 10.744842 10.134636 30 C 10.483245 9.991340 4.273867 11.805492 11.364376 31 C 11.829922 11.210459 5.702423 13.137644 12.573649 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749150 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715130 4.803160 7.102587 4.405542 5.371464 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953251 6.368214 5.533497 45 H 9.240341 9.540993 2.745890 10.611615 10.883472 46 H 7.391780 6.661204 2.670873 8.643284 8.014866 47 H 11.250939 11.180291 4.655777 12.619528 12.558982 48 H 9.811055 8.868318 4.630101 11.037132 10.191568 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823408 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946824 0.000000 26 C 8.830262 3.025629 11.106186 1.403779 9.024819 27 C 8.032801 3.778118 9.783934 1.403216 7.807738 28 C 9.876313 4.409611 12.213752 2.425955 9.857745 29 C 9.167371 4.960032 11.019368 2.426836 8.751879 30 C 10.034437 5.219198 12.180147 2.803776 9.737815 31 C 11.263289 6.624126 13.451889 4.232350 10.817615 32 H 4.950268 4.211287 4.844334 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663776 3.871284 34 H 2.646807 4.614913 5.108097 6.065295 4.137732 35 H 6.410598 4.871277 5.727705 4.901454 6.527716 36 H 6.153626 5.781506 4.316251 6.398549 6.582296 37 H 7.009710 4.634058 5.932966 5.355661 7.593195 38 H 3.677149 5.671175 5.124532 5.635065 3.138957 39 H 4.687798 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515190 2.162733 9.989960 6.336341 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945173 5.175755 8.213047 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223378 8.508383 1.081491 45 H 8.948884 2.727890 11.342893 2.165832 9.369496 46 H 7.466632 4.044490 8.888274 2.147339 7.141098 47 H 10.706410 5.068264 13.198818 3.408811 10.746636 48 H 9.521995 5.902193 11.179439 3.409985 8.886682 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709018 5.019869 6.821931 6.254535 7.062795 34 H 7.066327 6.557714 8.293676 7.863561 8.651876 35 H 6.254985 4.669790 7.192693 5.859596 7.028241 36 H 7.706553 6.350952 8.763822 7.593408 8.719448 37 H 6.541197 5.516491 7.632880 6.771342 7.738061 38 H 6.935136 5.328719 7.797754 6.404017 7.570778 39 H 8.812856 7.053848 9.703381 8.130870 9.404692 40 H 11.149486 10.261816 12.389683 11.593928 12.599075 41 H 11.223926 9.516632 12.161606 10.598247 11.881835 42 H 9.152609 8.580145 10.278458 9.770426 10.565464 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583812 8.221504 10.304615 9.045155 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382564 3.251912 0.000000 34 H 10.015039 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266258 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045708 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319270 4.530194 4.581160 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438285 41 H 13.028262 5.806230 6.602099 6.116077 5.556463 42 H 11.840140 4.914939 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667256 5.397767 5.926846 44 H 11.044448 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868314 7.052350 6.736049 46 H 4.596569 5.573803 4.582337 6.085384 3.783637 47 H 2.676179 8.956406 7.685814 9.113618 8.221447 48 H 2.676178 8.048919 6.775331 8.409824 6.060323 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931374 6.132860 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508452 5.357787 4.701602 43 H 6.815403 5.592368 6.667635 8.347285 9.354831 44 H 7.266328 8.338926 3.662990 4.661169 7.154568 45 H 8.031571 6.781784 7.433677 9.307561 11.178285 46 H 5.501290 4.870199 4.465271 6.052550 9.516682 47 H 9.757902 8.562241 8.810787 10.753832 13.285724 48 H 7.826672 7.162485 6.520201 8.117433 11.943665 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610405 0.000000 44 H 5.807191 4.167815 9.291430 0.000000 45 H 11.654944 9.149065 2.249734 10.010232 0.000000 46 H 8.508116 8.074517 4.798809 7.531642 4.298448 47 H 13.207340 11.061488 4.700639 11.199060 2.451514 48 H 10.550383 10.211708 6.348172 9.065143 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118572949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000448 -0.000003144 -0.000002099 2 9 0.000000310 -0.000002323 -0.000000754 3 9 -0.000000164 0.000001413 -0.000000213 4 8 -0.000000195 0.000001473 0.000000597 5 7 -0.000000022 -0.000001029 0.000003011 6 7 0.000000097 -0.000000239 -0.000001350 7 7 -0.000000156 0.000000371 0.000003711 8 7 -0.000000036 -0.000001158 0.000005271 9 7 -0.000000304 0.000002432 -0.000000020 10 6 -0.000000013 0.000000055 0.000000093 11 6 0.000000097 -0.000000371 -0.000001683 12 6 0.000000121 -0.000001374 0.000001308 13 6 -0.000000051 0.000000425 -0.000000005 14 6 -0.000000021 0.000001093 -0.000002859 15 6 0.000000216 -0.000001067 -0.000001655 16 6 0.000000095 -0.000000782 -0.000000413 17 6 -0.000000243 0.000001987 0.000000347 18 6 0.000000186 -0.000001194 -0.000001495 19 6 0.000000083 -0.000000484 -0.000000495 20 6 -0.000000307 0.000002344 0.000000272 21 6 0.000000060 -0.000001859 0.000003837 22 6 0.000000416 -0.000002814 -0.000001865 23 6 -0.000000118 0.000001097 -0.000000135 24 6 0.000000094 -0.000000444 -0.000001166 25 6 -0.000000263 0.000000288 0.000005144 26 6 0.000000191 -0.000001350 -0.000001286 27 6 -0.000000120 0.000001225 -0.000000748 28 6 0.000000106 -0.000000620 -0.000000965 29 6 -0.000000253 0.000001961 -0.000000453 30 6 -0.000000115 0.000001055 -0.000000579 31 6 -0.000000155 0.000001835 -0.000000293 32 1 0.000000248 -0.000001355 -0.000002132 33 1 0.000000130 -0.000001492 0.000001435 34 1 0.000000268 -0.000002506 0.000000886 35 1 -0.000000157 0.000002072 -0.000002443 36 1 -0.000000078 0.000001575 -0.000002911 37 1 0.000000070 0.000000724 -0.000004105 38 1 -0.000000260 0.000001549 0.000001809 39 1 -0.000000379 0.000002946 0.000000647 40 1 0.000000209 -0.000001457 -0.000000820 41 1 -0.000000451 0.000003571 0.000000534 42 1 0.000000245 -0.000003033 0.000003433 43 1 0.000000535 -0.000003813 -0.000002010 44 1 -0.000000372 0.000001184 0.000006083 45 1 0.000000390 -0.000002633 -0.000001608 46 1 -0.000000201 0.000001923 -0.000000643 47 1 0.000000208 -0.000001323 -0.000001084 48 1 -0.000000387 0.000003264 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000012 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= 9.09D-12 DEPred=-6.42D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.95106400D-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: 0.63599 0.36401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 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0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11762 -0.00000 -0.00001 -0.00000 -0.00001 -3.11763 D90 0.02432 -0.00000 -0.00001 -0.00000 -0.00001 0.02431 D91 0.02310 -0.00000 -0.00001 -0.00000 -0.00001 0.02310 D92 -3.11814 -0.00000 -0.00001 -0.00000 -0.00001 -3.11814 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-1.101676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562759 2 9 0 -3.569174 -1.142496 1.732032 3 9 0 -7.010384 -1.112130 -1.438022 4 8 0 -0.873534 0.290043 -1.258587 5 7 0 -2.130542 2.040723 0.730532 6 7 0 1.550231 -1.017786 0.229946 7 7 0 -1.823189 2.743056 -0.382416 8 7 0 -3.484560 3.761614 0.750813 9 7 0 8.660739 0.930159 -1.670598 10 6 0 -1.561269 -0.209901 -0.138846 11 6 0 -0.886744 -1.562354 0.256229 12 6 0 -1.438020 0.801600 1.025492 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940631 15 6 0 0.478387 -1.383437 0.866275 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519364 -0.242665 -1.770085 18 6 0 2.652129 -0.968651 1.055303 19 6 0 -5.304184 -1.134720 0.170925 20 6 0 -4.851020 -0.456761 -2.113534 21 6 0 -3.121956 2.659743 1.390041 22 6 0 2.404190 -1.316186 2.361076 23 6 0 -5.722445 -0.899763 -1.130600 24 6 0 3.948811 -0.565556 0.491509 25 6 0 -2.665481 3.762670 -0.326772 26 6 0 5.113890 -0.523119 1.273421 27 6 0 4.033609 -0.211593 -0.863678 28 6 0 6.325803 -0.139723 0.723530 29 6 0 5.240576 0.173434 -1.425460 30 6 0 6.396670 0.211816 -0.633143 31 6 0 7.644504 0.607718 -1.204980 32 1 0 -1.527095 -2.012024 1.021023 33 1 0 -0.380009 1.026582 1.182293 34 1 0 -1.859183 0.401382 1.947530 35 1 0 -0.152176 -2.100716 -1.710637 36 1 0 -1.796864 -2.678095 -1.370165 37 1 0 -0.403994 -3.479864 -0.623400 38 1 0 -1.072142 1.245320 -1.315342 39 1 0 -2.815610 0.095403 -2.522219 40 1 0 -5.989095 -1.482387 0.935038 41 1 0 -5.210907 -0.286380 -3.121921 42 1 0 -3.535360 2.283126 2.315315 43 1 0 3.087302 -1.361176 3.197149 44 1 0 -2.679766 4.528944 -1.089821 45 1 0 5.081133 -0.792769 2.323735 46 1 0 3.135049 -0.242821 -1.469281 47 1 0 7.219538 -0.111126 1.337578 48 1 0 5.294145 0.445221 -2.474364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611102 4.273458 6.297556 0.000000 5 N 5.076036 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811773 7 N 5.930798 4.755720 6.548568 2.772506 1.351440 8 N 7.156601 5.002025 6.401235 4.786120 2.189804 9 N 9.352698 12.862526 15.805352 9.564616 11.110830 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959389 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140565 5.872929 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141176 5.200953 6.618789 25 C 7.072931 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437720 6.551454 7.703883 27 C 4.977163 8.087435 11.095522 4.948500 6.753606 28 C 6.077531 9.996659 13.545175 7.479568 8.732936 29 C 6.294672 9.450562 12.318232 6.117498 7.903698 30 C 6.767082 10.331808 13.496286 7.297477 8.827109 31 C 8.191656 11.723304 14.757300 8.524128 10.067334 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271156 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821333 4.585816 7.064996 3.851769 5.940621 38 H 5.208344 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866911 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186141 6.699479 44 H 8.006098 6.396806 7.120197 4.610773 3.131544 45 H 4.433169 8.677570 12.667185 7.033035 7.910450 46 H 4.909699 7.483611 10.182656 4.049331 6.146560 47 H 6.775566 10.845073 14.532606 8.508750 9.613686 48 H 7.118541 9.938462 12.445914 6.288279 8.242752 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961543 2.254290 0.000000 9 N 7.613533 10.717218 12.703884 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452117 5.944568 10.053842 1.562113 12 C 3.587856 2.428952 3.609079 10.453247 1.547258 13 C 4.676122 3.424842 4.416672 11.841357 1.535096 14 C 3.026083 5.383556 7.029981 10.099541 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317744 4.702919 12.939628 2.577687 17 C 5.504701 3.703668 4.731848 12.236843 2.548755 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855667 5.240291 5.255605 14.236362 3.867901 20 C 6.839786 4.733218 5.278862 13.589974 3.844841 21 C 6.058001 2.198941 1.324467 12.295970 3.606674 22 C 2.315168 6.471084 7.940678 7.774630 4.816465 23 C 7.399786 5.388330 5.502389 14.509176 4.332998 24 C 2.454814 6.710190 8.605036 5.395752 5.557411 25 C 6.398041 1.323694 1.353544 11.752117 4.127460 26 C 3.746091 7.844283 9.621091 4.833157 6.830106 27 C 2.830746 6.577511 8.655392 4.833741 5.641635 28 C 4.880646 8.714333 10.557670 3.511186 7.934388 29 C 4.216399 7.588654 9.681900 3.511445 6.933066 30 C 5.073934 8.604424 10.590330 2.591977 7.984420 31 C 6.468495 9.740302 11.731506 1.163402 9.303300 32 H 3.329302 4.966699 6.102424 10.940441 2.143387 33 H 2.968541 2.734478 4.159905 9.480687 2.160943 34 H 4.072866 3.303541 3.919839 11.137290 2.194398 35 H 2.799427 5.293258 7.178470 9.319619 2.833946 36 H 4.064484 5.510464 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134807 3.502389 38 H 3.792942 1.917716 4.052220 9.744461 1.934181 39 H 5.279600 3.545944 4.959973 11.538140 2.710545 40 H 7.586465 6.078225 5.814309 15.074063 4.730549 41 H 7.581752 5.306505 5.862133 14.000317 4.714281 42 H 6.411554 3.228129 2.153177 12.902049 4.016855 43 H 3.359285 7.332867 8.684291 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111186 8.215532 9.827897 5.633539 7.108131 46 H 2.449406 5.889046 8.048822 5.652403 4.881244 47 H 5.847215 9.637201 11.398250 3.494347 8.904614 48 H 4.844643 7.766127 9.922998 3.495020 7.271900 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585998 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583208 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174326 6.689087 8.337990 6.625884 4.732209 27 C 5.223852 5.876585 7.086688 5.359268 4.123779 28 C 7.366348 7.826507 9.445898 7.697995 5.979922 29 C 6.586736 7.141807 8.356880 6.633978 5.509477 30 C 7.548959 8.030024 9.459892 7.706670 6.310242 31 C 8.923370 9.354402 10.760402 9.011878 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835700 8.595090 6.947574 4.863984 46 H 4.570927 5.312972 6.256303 4.578615 3.716675 47 H 8.305853 8.711129 10.422624 8.681129 6.876337 48 H 7.049105 7.595923 8.616016 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997729 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177969 25 C 4.912270 4.342231 7.250690 5.585238 5.076682 26 C 9.127135 9.158311 2.511244 10.494085 10.524985 27 C 8.141423 7.607229 2.482763 9.440177 8.975460 28 C 10.326673 10.156575 3.780619 11.685546 11.535632 29 C 9.462891 8.776585 3.762792 10.744844 10.134639 30 C 10.483244 9.991342 4.273867 11.805493 11.364378 31 C 11.829922 11.210461 5.702423 13.137645 12.573651 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893266 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102584 4.405544 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798577 4.892436 7.953251 6.368212 5.533496 45 H 9.240338 9.540991 2.745891 10.611612 10.883470 46 H 7.391783 6.661208 2.670874 8.643287 8.014870 47 H 11.250936 11.180290 4.655777 12.619526 12.558981 48 H 9.811057 8.868321 4.630101 11.037134 10.191572 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823405 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632890 7.946823 0.000000 26 C 8.830253 3.025628 11.106185 1.403779 9.024812 27 C 8.032803 3.778118 9.783936 1.403216 7.807742 28 C 9.876305 4.409611 12.213752 2.425955 9.857738 29 C 9.167372 4.960032 11.019370 2.426836 8.751883 30 C 10.034433 5.219198 12.180148 2.803776 9.737813 31 C 11.263285 6.624127 13.451890 4.232350 10.817613 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824899 6.132039 4.663773 3.871284 34 H 2.646806 4.614911 5.108097 6.065292 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634058 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124531 5.635065 3.138957 39 H 4.687800 7.285977 3.372928 7.434839 4.276842 40 H 5.058138 8.515188 2.162733 9.989959 6.336340 41 H 5.779374 9.439992 2.145523 9.850648 5.539573 42 H 1.081145 6.945170 5.175757 8.213043 3.150613 43 H 7.615006 1.080595 9.826187 2.948847 8.471501 44 H 3.136743 8.480615 6.223376 8.508383 1.081491 45 H 8.948871 2.727890 11.342890 2.165832 9.369484 46 H 7.466640 4.044490 8.888277 2.147339 7.141109 47 H 10.706398 5.068264 13.198817 3.408811 10.746625 48 H 9.522000 5.902193 11.179442 3.409985 8.886690 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709011 5.019871 6.821924 6.254536 7.062792 34 H 7.066320 6.557715 8.293670 7.863561 8.651873 35 H 6.254988 4.669789 7.192696 5.859596 7.028242 36 H 7.706556 6.350951 8.763824 7.593408 8.719449 37 H 6.541201 5.516489 7.632884 6.771341 7.738063 38 H 6.935133 5.328723 7.797752 6.404020 7.570778 39 H 8.812856 7.053851 9.703381 8.130873 9.404694 40 H 11.149484 10.261817 12.389681 11.593930 12.599075 41 H 11.223926 9.516635 12.161607 10.598250 11.881837 42 H 9.152600 8.580146 10.278449 9.770427 10.565460 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583805 8.221510 10.304609 9.045160 10.061204 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382561 3.251913 0.000000 34 H 10.015036 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266257 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045710 2.473871 4.854807 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555168 4.319269 4.530194 4.581161 3.546193 40 H 13.957909 4.494146 6.149626 4.650796 6.438287 41 H 13.028264 5.806229 6.602099 6.116078 5.556464 42 H 11.840135 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667256 5.397766 5.926846 44 H 11.044447 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868304 7.052341 6.736053 46 H 4.596569 5.573803 4.582343 6.085388 3.783633 47 H 2.676179 8.956406 7.685806 9.113610 8.221451 48 H 2.676178 8.048919 6.775334 8.409826 6.060321 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592368 6.667636 8.347285 9.354829 44 H 7.266327 8.338926 3.662990 4.661169 7.154566 45 H 8.031575 6.781792 7.433672 9.307560 11.178282 46 H 5.501287 4.870193 4.465280 6.052555 9.516684 47 H 9.757905 8.562247 8.810783 10.753831 13.285721 48 H 7.826670 7.162481 6.520207 8.117437 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610402 0.000000 44 H 5.807190 4.167815 9.291431 0.000000 45 H 11.654942 9.149051 2.249733 10.010221 0.000000 46 H 8.508120 8.074524 4.798809 7.531653 4.298448 47 H 13.207339 11.061475 4.700639 11.199050 2.451514 48 H 10.550388 10.211712 6.348172 9.065153 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118803012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3074 374. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003175 -0.000001997 2 9 0.000000323 -0.000002328 -0.000000731 3 9 -0.000000120 0.000001419 -0.000000205 4 8 -0.000000173 0.000001445 0.000000602 5 7 -0.000000121 -0.000001138 0.000003211 6 7 0.000000169 -0.000000246 -0.000001259 7 7 -0.000000005 0.000000446 0.000003484 8 7 0.000000099 -0.000001362 0.000005281 9 7 -0.000000326 0.000002426 -0.000000013 10 6 0.000000022 0.000000066 0.000000033 11 6 0.000000093 -0.000000412 -0.000001681 12 6 0.000000169 -0.000001449 0.000001281 13 6 -0.000000011 0.000000436 0.000000070 14 6 -0.000000021 0.000001104 -0.000002859 15 6 0.000000298 -0.000001007 -0.000001743 16 6 0.000000028 -0.000000795 -0.000000409 17 6 -0.000000299 0.000001995 0.000000261 18 6 0.000000121 -0.000001177 -0.000001654 19 6 0.000000083 -0.000000476 -0.000000525 20 6 -0.000000314 0.000002337 0.000000292 21 6 -0.000000089 -0.000001618 0.000003797 22 6 0.000000455 -0.000002789 -0.000001897 23 6 -0.000000137 0.000001087 -0.000000124 24 6 0.000000085 -0.000000443 -0.000001181 25 6 -0.000000426 0.000000390 0.000005255 26 6 0.000000084 -0.000001380 -0.000001307 27 6 -0.000000136 0.000001209 -0.000000635 28 6 0.000000124 -0.000000666 -0.000000836 29 6 -0.000000396 0.000001967 -0.000000511 30 6 -0.000000199 0.000001035 -0.000000578 31 6 0.000000045 0.000001896 -0.000000377 32 1 0.000000227 -0.000001356 -0.000002118 33 1 0.000000161 -0.000001483 0.000001434 34 1 0.000000249 -0.000002510 0.000000900 35 1 -0.000000158 0.000002073 -0.000002438 36 1 -0.000000084 0.000001576 -0.000002911 37 1 0.000000068 0.000000727 -0.000004099 38 1 -0.000000279 0.000001569 0.000001826 39 1 -0.000000364 0.000002952 0.000000648 40 1 0.000000217 -0.000001454 -0.000000826 41 1 -0.000000445 0.000003570 0.000000540 42 1 0.000000282 -0.000003043 0.000003381 43 1 0.000000542 -0.000003815 -0.000001993 44 1 -0.000000346 0.000001147 0.000006090 45 1 0.000000399 -0.000002649 -0.000001623 46 1 -0.000000173 0.000001944 -0.000000632 47 1 0.000000250 -0.000001333 -0.000001092 48 1 -0.000000362 0.000003285 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000042 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= 3.27D-11 DEPred=-1.10D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.42816268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41834 0.58166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 -0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 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0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.639986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714672 2.562761 2 9 0 -3.569175 -1.142498 1.732031 3 9 0 -7.010381 -1.112134 -1.438027 4 8 0 -0.873534 0.290047 -1.258585 5 7 0 -2.130546 2.040724 0.730534 6 7 0 1.550233 -1.017784 0.229947 7 7 0 -1.823192 2.743058 -0.382413 8 7 0 -3.484568 3.761612 0.750813 9 7 0 8.660743 0.930148 -1.670603 10 6 0 -1.561269 -0.209899 -0.138844 11 6 0 -0.886743 -1.562352 0.256231 12 6 0 -1.438023 0.801602 1.025494 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805340 -2.513847 -0.940629 15 6 0 0.478388 -1.383433 0.866276 16 6 0 -3.968976 -0.907365 0.461950 17 6 0 -3.519362 -0.242664 -1.770085 18 6 0 2.652130 -0.968648 1.055304 19 6 0 -5.304183 -1.134723 0.170922 20 6 0 -4.851018 -0.456762 -2.113536 21 6 0 -3.121963 2.659741 1.390041 22 6 0 2.404190 -1.316178 2.361078 23 6 0 -5.722443 -0.899766 -1.130604 24 6 0 3.948813 -0.565556 0.491509 25 6 0 -2.665486 3.762671 -0.326770 26 6 0 5.113893 -0.523124 1.273419 27 6 0 4.033609 -0.211590 -0.863678 28 6 0 6.325806 -0.139731 0.723527 29 6 0 5.240577 0.173435 -1.425461 30 6 0 6.396672 0.211811 -0.633145 31 6 0 7.644506 0.607710 -1.204983 32 1 0 -1.527094 -2.012022 1.021025 33 1 0 -0.380013 1.026585 1.182297 34 1 0 -1.859186 0.401383 1.947531 35 1 0 -0.152175 -2.100713 -1.710635 36 1 0 -1.796863 -2.678094 -1.370163 37 1 0 -0.403991 -3.479861 -0.623398 38 1 0 -1.072143 1.245323 -1.315339 39 1 0 -2.815608 0.095406 -2.522219 40 1 0 -5.989095 -1.482392 0.935034 41 1 0 -5.210904 -0.286381 -3.121923 42 1 0 -3.535369 2.283122 2.315313 43 1 0 3.087302 -1.361166 3.197151 44 1 0 -2.679771 4.528945 -1.089818 45 1 0 5.081136 -0.792776 2.323733 46 1 0 3.135049 -0.242814 -1.469279 47 1 0 7.219542 -0.111138 1.337574 48 1 0 5.294145 0.445223 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076033 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722107 3.130622 4.811776 7 N 5.930795 4.755721 6.548569 2.772507 1.351440 8 N 7.156599 5.002024 6.401233 4.786120 2.189804 9 N 9.352698 12.862529 15.805351 9.564618 11.110839 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672700 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081972 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980050 4.400988 5.660016 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405271 4.111173 2.355563 4.136308 4.661237 21 C 5.959387 3.843694 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140563 5.872929 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141175 5.200953 6.618794 25 C 7.072928 5.395924 6.623951 4.017274 2.090252 26 C 4.702433 8.717202 12.437721 6.551455 7.703891 27 C 4.977162 8.087436 11.095521 4.948499 6.753610 28 C 6.077531 9.996662 13.545175 7.479570 8.732945 29 C 6.294672 9.450564 12.318231 6.117499 7.903704 30 C 6.767082 10.331810 13.496286 7.297478 8.827117 31 C 8.191656 11.723307 14.757300 8.524130 10.067344 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271153 3.895880 7.443252 2.596913 2.072905 34 H 3.416394 2.313886 6.347247 3.356052 2.059650 35 H 4.384921 4.944291 6.934450 2.537802 5.198534 36 H 4.784360 3.888798 5.444044 3.110441 5.176052 37 H 3.821336 4.585815 7.064994 3.851770 5.940621 38 H 5.208341 4.606878 6.390253 0.977354 2.436898 39 H 6.469737 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866909 3.475088 6.139303 4.881645 2.131621 43 H 2.446120 6.819317 11.113510 6.186139 6.699478 44 H 8.006094 6.396807 7.120198 4.610774 3.131544 45 H 4.433169 8.677574 12.667186 7.033036 7.910459 46 H 4.909699 7.483611 10.182654 4.049329 6.146561 47 H 6.775566 10.845078 14.532607 8.508752 9.613696 48 H 7.118541 9.938464 12.445912 6.288280 8.242757 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717227 12.703897 0.000000 10 C 3.235757 2.974540 4.501496 10.398822 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587859 2.428953 3.609079 10.453254 1.547258 13 C 4.676122 3.424843 4.416671 11.841359 1.535096 14 C 3.026082 5.383557 7.029981 10.099539 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317746 4.702918 12.939631 2.577687 17 C 5.504701 3.703669 4.731845 12.236843 2.548755 18 C 1.377609 5.989348 7.754168 6.865815 4.444594 19 C 6.855667 5.240292 5.255603 14.236364 3.867901 20 C 6.839786 4.733219 5.278859 13.589974 3.844841 21 C 6.058005 2.198941 1.324467 12.295983 3.606674 22 C 2.315168 6.471082 7.940678 7.774630 4.816464 23 C 7.399786 5.388331 5.502387 14.509177 4.332998 24 C 2.454814 6.710194 8.605043 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752129 4.127460 26 C 3.746091 7.844289 9.621102 4.833157 6.830108 27 C 2.830746 6.577514 8.655397 4.833741 5.641635 28 C 4.880645 8.714341 10.557682 3.511186 7.934391 29 C 4.216399 7.588659 9.681907 3.511445 6.933068 30 C 5.073934 8.604432 10.590341 2.591977 7.984422 31 C 6.468495 9.740310 11.731518 1.163402 9.303302 32 H 3.329302 4.966699 6.102422 10.940440 2.143387 33 H 2.968546 2.734477 4.159905 9.480696 2.160943 34 H 4.072870 3.303541 3.919839 11.137297 2.194398 35 H 2.799426 5.293259 7.178469 9.319616 2.833946 36 H 4.064483 5.510466 6.986894 11.066670 2.768327 37 H 3.257147 6.387247 7.988575 10.134802 3.502389 38 H 3.792943 1.917716 4.052220 9.744465 1.934181 39 H 5.279600 3.545945 4.959971 11.538140 2.710545 40 H 7.586466 6.078227 5.814307 15.074064 4.730549 41 H 7.581751 5.306507 5.862130 14.000316 4.714281 42 H 6.411558 3.228129 2.153177 12.902062 4.016854 43 H 3.359285 7.332864 8.684290 7.746508 5.836394 44 H 7.099360 2.103221 2.150446 11.912006 4.961053 45 H 4.111186 8.215540 9.827909 5.633539 7.108134 46 H 2.449406 5.889046 8.048823 5.652403 4.881244 47 H 5.847214 9.637211 11.398265 3.494347 8.904617 48 H 4.844643 7.766131 9.923004 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585998 6.197330 4.757811 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583212 7.054535 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689093 8.337991 6.625881 4.732209 27 C 5.223852 5.876588 7.086688 5.359267 4.123779 28 C 7.366348 7.826514 9.445900 7.697992 5.979922 29 C 6.586736 7.141811 8.356881 6.633977 5.509477 30 C 7.548959 8.030030 9.459894 7.706668 6.310241 31 C 8.923370 9.354408 10.760403 9.011876 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236818 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608326 6.468605 41 H 5.633684 5.711341 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626151 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362577 6.835707 8.595092 6.947571 4.863984 46 H 4.570927 5.312973 6.256302 4.578616 3.716675 47 H 8.305853 8.711138 10.422626 8.681126 6.876337 48 H 7.049105 7.595927 8.616016 6.950694 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309092 6.827694 4.543819 4.997727 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809783 1.470284 9.276026 9.177969 25 C 4.912270 4.342231 7.250693 5.585238 5.076682 26 C 9.127137 9.158311 2.511244 10.494087 10.524985 27 C 8.141423 7.607228 2.482763 9.440177 8.975459 28 C 10.326675 10.156576 3.780619 11.685548 11.535633 29 C 9.462891 8.776584 3.762792 10.744844 10.134637 30 C 10.483246 9.991342 4.273867 11.805494 11.364377 31 C 11.829924 11.210461 5.702423 13.137646 12.573651 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749150 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551063 3.846275 4.098306 5.569253 4.994400 36 H 3.348163 3.009695 5.347768 4.130161 3.848998 37 H 4.528227 4.636796 4.296987 5.490218 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803158 7.102589 4.405540 5.371462 43 H 7.581447 8.341013 2.220576 8.923361 9.593658 44 H 5.798577 4.892436 7.953253 6.368213 5.533497 45 H 9.240341 9.540992 2.745890 10.611615 10.883471 46 H 7.391782 6.661206 2.670873 8.643286 8.014868 47 H 11.250940 11.180291 4.655777 12.619528 12.558982 48 H 9.811058 8.868320 4.630101 11.037134 10.191570 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823412 2.538618 9.812040 0.000000 25 C 2.090996 7.662953 5.632890 7.946828 0.000000 26 C 8.830264 3.025628 11.106186 1.403779 9.024820 27 C 8.032809 3.778118 9.783936 1.403215 7.807746 28 C 9.876317 4.409611 12.213753 2.425955 9.857748 29 C 9.167379 4.960031 11.019369 2.426836 8.751889 30 C 10.034444 5.219198 12.180148 2.803776 9.737822 31 C 11.263297 6.624127 13.451890 4.232350 10.817624 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198226 3.824898 6.132039 4.663778 3.871284 34 H 2.646807 4.614912 5.108097 6.065297 4.137732 35 H 6.410597 4.871278 5.727704 4.901454 6.527717 36 H 6.153625 5.781506 4.316251 6.398549 6.582296 37 H 7.009709 4.634059 5.932965 5.355660 7.593195 38 H 3.677148 5.671174 5.124532 5.635067 3.138957 39 H 4.687798 7.285976 3.372928 7.434838 4.276841 40 H 5.058136 8.515190 2.162733 9.989960 6.336340 41 H 5.779371 9.439992 2.145523 9.850647 5.539572 42 H 1.081145 6.945172 5.175752 8.213051 3.150613 43 H 7.615006 1.080595 9.826188 2.948847 8.471499 44 H 3.136743 8.480613 6.223377 8.508387 1.081491 45 H 8.948882 2.727890 11.342892 2.165832 9.369494 46 H 7.466642 4.044490 8.888276 2.147339 7.141110 47 H 10.706412 5.068264 13.198819 3.408811 10.746637 48 H 9.522006 5.902193 11.179441 3.409985 8.886695 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709019 5.019875 6.821933 6.254542 7.062800 34 H 7.066327 6.557719 8.293678 7.863566 8.651880 35 H 6.254985 4.669788 7.192693 5.859594 7.028239 36 H 7.706553 6.350951 8.763821 7.593406 8.719447 37 H 6.541196 5.516487 7.632879 6.771338 7.738058 38 H 6.935136 5.328724 7.797756 6.404022 7.570781 39 H 8.812856 7.053849 9.703381 8.130872 9.404693 40 H 11.149486 10.261817 12.389683 11.593930 12.599076 41 H 11.223926 9.516633 12.161607 10.598248 11.881836 42 H 9.152611 8.580152 10.278461 9.770435 10.565470 43 H 2.917213 4.325200 4.254248 5.325423 5.300693 44 H 9.583813 8.221513 10.304618 9.045166 10.061213 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382569 3.251912 0.000000 34 H 10.015043 2.606381 1.778881 0.000000 35 H 8.269189 3.059450 4.266258 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527047 1.776031 37 H 9.045705 2.473871 4.854808 4.877635 1.774132 38 H 8.740635 4.034336 2.600975 3.460924 3.492643 39 H 10.555168 4.319270 4.530194 4.581161 3.546192 40 H 13.957911 4.494146 6.149626 4.650796 6.438285 41 H 13.028263 5.806230 6.602099 6.116078 5.556462 42 H 11.840148 4.914937 3.580347 2.546722 6.846333 43 H 6.635011 5.143131 4.667255 5.397766 5.926847 44 H 11.044457 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868313 7.052348 6.736050 46 H 4.596570 5.573803 4.582345 6.085390 3.783633 47 H 2.676179 8.956406 7.685815 9.113618 8.221448 48 H 2.676178 8.048919 6.775339 8.409830 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712107 2.412166 0.000000 40 H 4.931373 6.132860 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420187 7.187038 4.508452 5.357786 4.701600 43 H 6.815404 5.592369 6.667633 8.347284 9.354831 44 H 7.266328 8.338926 3.662991 4.661169 7.154567 45 H 8.031572 6.781786 7.433675 9.307560 11.178285 46 H 5.501287 4.870194 4.465278 6.052553 9.516684 47 H 9.757902 8.562240 8.810787 10.753832 13.285724 48 H 7.826670 7.162479 6.520209 8.117436 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807190 4.167815 9.291428 0.000000 45 H 11.654943 9.149064 2.249733 10.010230 0.000000 46 H 8.508117 8.074526 4.798809 7.531653 4.298448 47 H 13.207340 11.061490 4.700639 11.199062 2.451514 48 H 10.550385 10.211719 6.348172 9.065158 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117959414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3575. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2403 720. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000472 -0.000003139 -0.000002138 2 9 0.000000306 -0.000002319 -0.000000767 3 9 -0.000000181 0.000001413 -0.000000216 4 8 -0.000000200 0.000001485 0.000000598 5 7 -0.000000002 -0.000001014 0.000002969 6 7 0.000000035 -0.000000238 -0.000001361 7 7 -0.000000203 0.000000343 0.000003765 8 7 -0.000000081 -0.000001087 0.000005275 9 7 -0.000000255 0.000002454 -0.000000042 10 6 -0.000000026 0.000000056 0.000000115 11 6 0.000000103 -0.000000368 -0.000001671 12 6 0.000000113 -0.000001351 0.000001320 13 6 -0.000000064 0.000000413 -0.000000013 14 6 -0.000000023 0.000001095 -0.000002855 15 6 0.000000173 -0.000001072 -0.000001661 16 6 0.000000127 -0.000000778 -0.000000419 17 6 -0.000000233 0.000001982 0.000000367 18 6 0.000000205 -0.000001203 -0.000001449 19 6 0.000000079 -0.000000483 -0.000000486 20 6 -0.000000297 0.000002347 0.000000266 21 6 0.000000122 -0.000001913 0.000003828 22 6 0.000000412 -0.000002826 -0.000001831 23 6 -0.000000115 0.000001100 -0.000000140 24 6 0.000000105 -0.000000444 -0.000001164 25 6 -0.000000213 0.000000243 0.000005122 26 6 0.000000264 -0.000001338 -0.000001283 27 6 -0.000000080 0.000001245 -0.000000799 28 6 0.000000128 -0.000000577 -0.000001120 29 6 -0.000000102 0.000001978 -0.000000381 30 6 -0.000000035 0.000001082 -0.000000611 31 6 -0.000000450 0.000001737 -0.000000158 32 1 0.000000254 -0.000001352 -0.000002138 33 1 0.000000114 -0.000001495 0.000001433 34 1 0.000000274 -0.000002500 0.000000880 35 1 -0.000000156 0.000002070 -0.000002449 36 1 -0.000000076 0.000001576 -0.000002912 37 1 0.000000070 0.000000722 -0.000004108 38 1 -0.000000248 0.000001546 0.000001791 39 1 -0.000000384 0.000002940 0.000000650 40 1 0.000000205 -0.000001456 -0.000000817 41 1 -0.000000452 0.000003570 0.000000533 42 1 0.000000233 -0.000003036 0.000003458 43 1 0.000000538 -0.000003815 -0.000002013 44 1 -0.000000380 0.000001198 0.000006075 45 1 0.000000383 -0.000002640 -0.000001598 46 1 -0.000000223 0.000001921 -0.000000652 47 1 0.000000171 -0.000001329 -0.000001091 48 1 -0.000000405 0.000003257 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000023 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= -1.46D-11 DEPred=-1.64D-12 R= 8.87D+00 Trust test= 8.87D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.99537424D-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: 0.69967 0.30033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.367834D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714683 2.562758 2 9 0 -3.569173 -1.142494 1.732034 3 9 0 -7.010385 -1.112129 -1.438019 4 8 0 -0.873535 0.290041 -1.258589 5 7 0 -2.130541 2.040723 0.730530 6 7 0 1.550231 -1.017786 0.229946 7 7 0 -1.823189 2.743055 -0.382419 8 7 0 -3.484558 3.761614 0.750811 9 7 0 8.660739 0.930163 -1.670596 10 6 0 -1.561268 -0.209902 -0.138847 11 6 0 -0.886744 -1.562355 0.256229 12 6 0 -1.438019 0.801600 1.025490 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805342 -2.513851 -0.940631 15 6 0 0.478387 -1.383437 0.866274 16 6 0 -3.968976 -0.907362 0.461953 17 6 0 -3.519364 -0.242666 -1.770084 18 6 0 2.652128 -0.968652 1.055303 19 6 0 -5.304184 -1.134718 0.170927 20 6 0 -4.851021 -0.456762 -2.113533 21 6 0 -3.121954 2.659744 1.390040 22 6 0 2.404189 -1.316187 2.361076 23 6 0 -5.722445 -0.899763 -1.130599 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665480 3.762670 -0.326775 26 6 0 5.113891 -0.523123 1.273420 27 6 0 4.033608 -0.211588 -0.863677 28 6 0 6.325803 -0.139726 0.723530 29 6 0 5.240575 0.173440 -1.425458 30 6 0 6.396669 0.211818 -0.633141 31 6 0 7.644503 0.607721 -1.204978 32 1 0 -1.527096 -2.012024 1.021023 33 1 0 -0.380008 1.026582 1.182291 34 1 0 -1.859181 0.401383 1.947529 35 1 0 -0.152176 -2.100718 -1.710637 36 1 0 -1.796865 -2.678096 -1.370165 37 1 0 -0.403995 -3.479865 -0.623400 38 1 0 -1.072143 1.245318 -1.315344 39 1 0 -2.815611 0.095401 -2.522220 40 1 0 -5.989095 -1.482385 0.935040 41 1 0 -5.210908 -0.286382 -3.121920 42 1 0 -3.535357 2.283127 2.315314 43 1 0 3.087302 -1.361177 3.197149 44 1 0 -2.679766 4.528943 -1.089824 45 1 0 5.081134 -0.792776 2.323734 46 1 0 3.135048 -0.242814 -1.469279 47 1 0 7.219539 -0.111132 1.337578 48 1 0 5.294143 0.445230 -2.474361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611103 4.273459 6.297556 0.000000 5 N 5.076036 3.633943 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811772 7 N 5.930800 4.755719 6.548567 2.772506 1.351440 8 N 7.156602 5.002023 6.401234 4.786120 2.189804 9 N 9.352697 12.862524 15.805352 9.564616 11.110826 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672704 2.969937 6.386118 2.407769 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081975 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484707 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260413 9.980050 4.400989 5.660012 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843693 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140566 5.872929 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641455 11.141176 5.200953 6.618787 25 C 7.072932 5.395923 6.623950 4.017275 2.090252 26 C 4.702433 8.717198 12.437720 6.551455 7.703884 27 C 4.977163 8.087433 11.095522 4.948498 6.753601 28 C 6.077531 9.996658 13.545175 7.479569 8.732935 29 C 6.294672 9.450560 12.318232 6.117497 7.903694 30 C 6.767082 10.331806 13.496287 7.297477 8.827106 31 C 8.191656 11.723302 14.757301 8.524128 10.067331 32 H 2.767173 2.330601 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596912 2.072905 34 H 3.416396 2.313886 6.347248 3.356052 2.059650 35 H 4.384919 4.944294 6.934454 2.537801 5.198534 36 H 4.784359 3.888803 5.444047 3.110439 5.176052 37 H 3.821332 4.585817 7.064996 3.851769 5.940621 38 H 5.208346 4.606877 6.390252 0.977354 2.436899 39 H 6.469738 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453940 42 H 5.866911 3.475089 6.139307 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186142 6.699479 44 H 8.006099 6.396805 7.120195 4.610774 3.131545 45 H 4.433169 8.677570 12.667185 7.033037 7.910453 46 H 4.909699 7.483609 10.182656 4.049328 6.146554 47 H 6.775566 10.845073 14.532606 8.508752 9.613686 48 H 7.118541 9.938460 12.445914 6.288277 8.242745 6 7 8 9 10 6 N 0.000000 7 N 5.089094 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717216 12.703880 0.000000 10 C 3.235756 2.974539 4.501497 10.398819 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587854 2.428953 3.609079 10.453244 1.547258 13 C 4.676121 3.424842 4.416672 11.841356 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525185 4.317744 4.702918 12.939628 2.577687 17 C 5.504701 3.703668 4.731848 12.236843 2.548755 18 C 1.377609 5.989347 7.754164 6.865815 4.444593 19 C 6.855667 5.240290 5.255604 14.236362 3.867901 20 C 6.839786 4.733218 5.278862 13.589974 3.844841 21 C 6.058000 2.198941 1.324467 12.295966 3.606674 22 C 2.315168 6.471084 7.940678 7.774630 4.816465 23 C 7.399786 5.388329 5.502388 14.509177 4.332998 24 C 2.454814 6.710190 8.605035 5.395752 5.557411 25 C 6.398041 1.323694 1.353544 11.752114 4.127460 26 C 3.746091 7.844284 9.621092 4.833157 6.830106 27 C 2.830746 6.577507 8.655387 4.833741 5.641633 28 C 4.880645 8.714334 10.557670 3.511186 7.934388 29 C 4.216399 7.588650 9.681895 3.511445 6.933065 30 C 5.073934 8.604423 10.590327 2.591977 7.984419 31 C 6.468495 9.740300 11.731502 1.163402 9.303299 32 H 3.329302 4.966699 6.102423 10.940441 2.143387 33 H 2.968539 2.734478 4.159905 9.480683 2.160943 34 H 4.072864 3.303541 3.919839 11.137286 2.194398 35 H 2.799428 5.293258 7.178470 9.319620 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134809 3.502389 38 H 3.792942 1.917716 4.052220 9.744460 1.934181 39 H 5.279600 3.545944 4.959974 11.538141 2.710545 40 H 7.586465 6.078224 5.814307 15.074062 4.730549 41 H 7.581752 5.306505 5.862133 14.000318 4.714281 42 H 6.411552 3.228129 2.153177 12.902044 4.016855 43 H 3.359285 7.332868 8.684290 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911992 4.961052 45 H 4.111186 8.215536 9.827901 5.633539 7.108133 46 H 2.449406 5.889039 8.048815 5.652403 4.881241 47 H 5.847215 9.637203 11.398252 3.494347 8.904614 48 H 4.844643 7.766121 9.922990 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585997 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583206 7.054534 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689086 8.337990 6.625884 4.732209 27 C 5.223852 5.876581 7.086687 5.359270 4.123779 28 C 7.366348 7.826506 9.445898 7.697995 5.979922 29 C 6.586736 7.141802 8.356880 6.633980 5.509477 30 C 7.548959 8.030021 9.459892 7.706671 6.310241 31 C 8.923370 9.354399 10.760401 9.011879 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164171 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626149 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835702 8.595090 6.947573 4.863984 46 H 4.570927 5.312966 6.256302 4.578619 3.716675 47 H 8.305853 8.711129 10.422624 8.681129 6.876337 48 H 7.049106 7.595917 8.616015 6.950698 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827689 4.543820 4.997730 22 C 6.662661 7.301193 1.373789 8.015529 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809783 1.470284 9.276025 9.177970 25 C 4.912269 4.342231 7.250690 5.585237 5.076682 26 C 9.127135 9.158311 2.511244 10.494085 10.524986 27 C 8.141422 7.607229 2.482763 9.440176 8.975460 28 C 10.326673 10.156576 3.780619 11.685546 11.535633 29 C 9.462890 8.776585 3.762792 10.744843 10.134639 30 C 10.483244 9.991342 4.273867 11.805492 11.364378 31 C 11.829921 11.210461 5.702423 13.137644 12.573652 32 H 2.737813 3.858762 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893266 4.122094 4.798434 4.169408 5.116615 35 H 4.551066 3.846277 4.098307 5.569257 4.994402 36 H 3.348167 3.009694 5.347769 4.130166 3.848999 37 H 4.528229 4.636795 4.296990 5.490221 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803162 7.102582 4.405543 5.371466 43 H 7.581445 8.341014 2.220576 8.923359 9.593658 44 H 5.798576 4.892436 7.953251 6.368211 5.533496 45 H 9.240338 9.540992 2.745891 10.611612 10.883471 46 H 7.391782 6.661207 2.670873 8.643286 8.014869 47 H 11.250936 11.180291 4.655777 12.619526 12.558982 48 H 9.811056 8.868321 4.630101 11.037134 10.191572 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823403 2.538618 9.812040 0.000000 25 C 2.090996 7.662955 5.632889 7.946822 0.000000 26 C 8.830254 3.025628 11.106185 1.403779 9.024813 27 C 8.032799 3.778118 9.783936 1.403215 7.807738 28 C 9.876304 4.409611 12.213752 2.425955 9.857739 29 C 9.167367 4.960031 11.019370 2.426836 8.751879 30 C 10.034430 5.219198 12.180148 2.803776 9.737811 31 C 11.263281 6.624126 13.451890 4.232350 10.817610 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663770 3.871284 34 H 2.646807 4.614910 5.108098 6.065289 4.137732 35 H 6.410598 4.871277 5.727707 4.901456 6.527717 36 H 6.153627 5.781506 4.316253 6.398551 6.582296 37 H 7.009710 4.634058 5.932967 5.355664 7.593195 38 H 3.677149 5.671178 5.124531 5.635066 3.138957 39 H 4.687801 7.285978 3.372928 7.434839 4.276842 40 H 5.058137 8.515187 2.162733 9.989958 6.336338 41 H 5.779375 9.439992 2.145523 9.850648 5.539573 42 H 1.081145 6.945169 5.175757 8.213040 3.150613 43 H 7.615005 1.080595 9.826187 2.948847 8.471502 44 H 3.136743 8.480616 6.223375 8.508382 1.081491 45 H 8.948873 2.727890 11.342891 2.165832 9.369488 46 H 7.466633 4.044490 8.888277 2.147339 7.141102 47 H 10.706399 5.068264 13.198817 3.408811 10.746628 48 H 9.521993 5.902193 11.179442 3.409985 8.886683 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709011 5.019866 6.821923 6.254530 7.062788 34 H 7.066319 6.557711 8.293668 7.863557 8.651870 35 H 6.254987 4.669791 7.192696 5.859598 7.028243 36 H 7.706555 6.350953 8.763824 7.593410 8.719450 37 H 6.541201 5.516492 7.632884 6.771344 7.738065 38 H 6.935135 5.328721 7.797753 6.404018 7.570778 39 H 8.812857 7.053851 9.703382 8.130873 9.404694 40 H 11.149483 10.261817 12.389680 11.593929 12.599074 41 H 11.223927 9.516635 12.161608 10.598251 11.881838 42 H 9.152599 8.580141 10.278447 9.770421 10.565456 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583808 8.221506 10.304610 9.045156 10.061203 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382557 3.251914 0.000000 34 H 10.015033 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740630 4.034336 2.600976 3.460924 3.492642 39 H 10.555168 4.319268 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650796 6.438289 41 H 13.028265 5.806229 6.602099 6.116078 5.556465 42 H 11.840131 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667257 5.397764 5.926846 44 H 11.044445 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868306 7.052341 6.736052 46 H 4.596569 5.573804 4.582336 6.085383 3.783636 47 H 2.676179 8.956406 7.685806 9.113608 8.221451 48 H 2.676178 8.048919 6.775327 8.409820 6.060324 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187040 4.508453 5.357790 4.701602 43 H 6.815403 5.592368 6.667638 8.347286 9.354828 44 H 7.266327 8.338926 3.662991 4.661170 7.154564 45 H 8.031574 6.781790 7.433675 9.307562 11.178282 46 H 5.501289 4.870198 4.465275 6.052554 9.516683 47 H 9.757905 8.562246 8.810785 10.753833 13.285721 48 H 7.826673 7.162486 6.520204 8.117437 11.943667 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610401 0.000000 44 H 5.807190 4.167815 9.291432 0.000000 45 H 11.654944 9.149053 2.249733 10.010226 0.000000 46 H 8.508120 8.074517 4.798809 7.531647 4.298448 47 H 13.207341 11.061475 4.700639 11.199053 2.451514 48 H 10.550388 10.211705 6.348172 9.065146 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741241 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119445947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2453 939. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000003155 -0.000002030 2 9 0.000000312 -0.000002330 -0.000000760 3 9 -0.000000140 0.000001410 -0.000000216 4 8 -0.000000177 0.000001458 0.000000609 5 7 -0.000000099 -0.000001142 0.000003183 6 7 0.000000085 -0.000000279 -0.000001280 7 7 -0.000000019 0.000000444 0.000003558 8 7 0.000000060 -0.000001313 0.000005240 9 7 -0.000000173 0.000002456 -0.000000086 10 6 0.000000008 0.000000069 0.000000038 11 6 0.000000116 -0.000000413 -0.000001654 12 6 0.000000163 -0.000001422 0.000001284 13 6 -0.000000033 0.000000430 0.000000070 14 6 -0.000000021 0.000001104 -0.000002852 15 6 0.000000287 -0.000001008 -0.000001756 16 6 0.000000069 -0.000000787 -0.000000401 17 6 -0.000000288 0.000002000 0.000000284 18 6 0.000000116 -0.000001178 -0.000001633 19 6 0.000000089 -0.000000488 -0.000000515 20 6 -0.000000304 0.000002347 0.000000280 21 6 -0.000000043 -0.000001675 0.000003773 22 6 0.000000437 -0.000002801 -0.000001835 23 6 -0.000000131 0.000001088 -0.000000123 24 6 0.000000064 -0.000000437 -0.000001197 25 6 -0.000000411 0.000000385 0.000005259 26 6 0.000000258 -0.000001343 -0.000001253 27 6 -0.000000063 0.000001251 -0.000000779 28 6 0.000000183 -0.000000542 -0.000001252 29 6 -0.000000018 0.000001975 -0.000000298 30 6 0.000000057 0.000001112 -0.000000701 31 6 -0.000000730 0.000001662 -0.000000019 32 1 0.000000234 -0.000001351 -0.000002130 33 1 0.000000148 -0.000001485 0.000001435 34 1 0.000000254 -0.000002509 0.000000895 35 1 -0.000000158 0.000002073 -0.000002443 36 1 -0.000000082 0.000001575 -0.000002913 37 1 0.000000069 0.000000727 -0.000004105 38 1 -0.000000275 0.000001559 0.000001823 39 1 -0.000000369 0.000002958 0.000000651 40 1 0.000000213 -0.000001461 -0.000000825 41 1 -0.000000446 0.000003573 0.000000540 42 1 0.000000265 -0.000003054 0.000003401 43 1 0.000000560 -0.000003811 -0.000001981 44 1 -0.000000347 0.000001153 0.000006093 45 1 0.000000367 -0.000002651 -0.000001586 46 1 -0.000000215 0.000001927 -0.000000635 47 1 0.000000159 -0.000001345 -0.000001079 48 1 -0.000000422 0.000003244 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000051 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 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.79255823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018963D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30695 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D5 -2.80453 0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 0.00000 0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 0.00000 0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00001 -0.00001 -0.98138 D11 1.10575 -0.00000 0.00000 -0.00001 -0.00001 1.10574 D12 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11961 D13 2.12749 -0.00000 0.00000 -0.00001 -0.00001 2.12748 D14 -2.06857 -0.00000 0.00000 -0.00001 -0.00001 -2.06858 D15 -0.01073 -0.00000 0.00000 -0.00001 -0.00001 -0.01074 D16 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11535 0.00000 0.00000 0.00000 0.00000 -3.11535 D19 0.03308 -0.00000 0.00000 0.00000 0.00000 0.03309 D20 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D23 -3.13695 -0.00000 0.00000 -0.00001 -0.00001 -3.13695 D24 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00000 -0.00001 -0.00001 -0.92413 D31 1.24692 -0.00000 0.00000 -0.00002 -0.00002 1.24690 D32 -2.98850 -0.00000 0.00000 -0.00002 -0.00002 -2.98852 D33 -2.99423 -0.00000 0.00000 -0.00001 -0.00001 -2.99424 D34 -0.82320 -0.00000 0.00000 -0.00002 -0.00002 -0.82321 D35 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22456 D36 1.17208 -0.00000 0.00000 -0.00001 -0.00001 1.17207 D37 -2.94007 -0.00000 0.00000 -0.00001 -0.00001 -2.94008 D38 -0.89230 -0.00000 0.00000 -0.00001 -0.00001 -0.89231 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 0.00000 0.00000 1.12362 D44 -0.97642 0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 -0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 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-2.17214 -0.00000 0.00000 -0.00004 -0.00004 -2.17218 D66 0.93812 -0.00000 0.00000 -0.00004 -0.00004 0.93808 D67 -0.10990 -0.00000 0.00000 -0.00004 -0.00004 -0.10994 D68 3.00036 -0.00000 0.00000 -0.00004 -0.00004 3.00032 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D88 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11763 0.00000 0.00000 -0.00007 -0.00007 -3.11769 D90 0.02432 -0.00000 0.00000 -0.00007 -0.00007 0.02425 D91 0.02310 -0.00000 0.00000 -0.00007 -0.00007 0.02302 D92 -3.11814 -0.00000 0.00000 -0.00008 -0.00008 -3.11822 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D105 3.14109 0.00000 0.00000 0.00001 0.00001 3.14110 D106 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00001 0.00001 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14090 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000078 0.000004 NO Predicted change in Energy=-1.501709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751478 -1.714606 2.562766 2 9 0 -3.569183 -1.142541 1.732008 3 9 0 -7.010362 -1.112159 -1.438080 4 8 0 -0.873534 0.290098 -1.258554 5 7 0 -2.130590 2.040722 0.730582 6 7 0 1.550243 -1.017770 0.229938 7 7 0 -1.823230 2.743085 -0.382345 8 7 0 -3.484642 3.761586 0.750875 9 7 0 8.660786 0.930017 -1.670643 10 6 0 -1.561273 -0.209877 -0.138830 11 6 0 -0.886734 -1.562328 0.256227 12 6 0 -1.438052 0.801605 1.025528 13 6 0 -3.038197 -0.457636 -0.476217 14 6 0 -0.805322 -2.513808 -0.940644 15 6 0 0.478396 -1.383402 0.866273 16 6 0 -3.968977 -0.907387 0.461928 17 6 0 -3.519352 -0.242633 -1.770089 18 6 0 2.652138 -0.968618 1.055297 19 6 0 -5.304178 -1.134757 0.170884 20 6 0 -4.851002 -0.456742 -2.113556 21 6 0 -3.122029 2.659709 1.390086 22 6 0 2.404194 -1.316118 2.361079 23 6 0 -5.722429 -0.899779 -1.130641 24 6 0 3.948827 -0.565551 0.491497 25 6 0 -2.665543 3.762682 -0.326695 26 6 0 5.113888 -0.523028 1.273430 27 6 0 4.033650 -0.211706 -0.863720 28 6 0 6.325808 -0.139669 0.723531 29 6 0 5.240625 0.173284 -1.425510 30 6 0 6.396701 0.211748 -0.633171 31 6 0 7.644543 0.607610 -1.205017 32 1 0 -1.527080 -2.012013 1.021016 33 1 0 -0.380047 1.026601 1.182344 34 1 0 -1.859219 0.401364 1.947554 35 1 0 -0.152165 -2.100656 -1.710647 36 1 0 -1.796845 -2.678061 -1.370177 37 1 0 -0.403961 -3.479820 -0.623426 38 1 0 -1.072152 1.245373 -1.315292 39 1 0 -2.815596 0.095462 -2.522209 40 1 0 -5.989091 -1.482452 0.934982 41 1 0 -5.210881 -0.286345 -3.121943 42 1 0 -3.535444 2.283063 2.315343 43 1 0 3.087305 -1.361097 3.197154 44 1 0 -2.679828 4.528971 -1.089727 45 1 0 5.081108 -0.792578 2.323770 46 1 0 3.135104 -0.242999 -1.469340 47 1 0 7.219529 -0.111005 1.337597 48 1 0 5.294213 0.444977 -2.474437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753050 4.678899 0.000000 4 O 4.611073 4.273458 6.297556 0.000000 5 N 5.075993 3.633947 6.201284 2.932839 0.000000 6 N 2.562361 5.336694 8.722107 3.130626 4.811814 7 N 5.930751 4.755726 6.548574 2.772510 1.351440 8 N 7.156560 5.002023 6.401220 4.786118 2.189804 9 N 9.352697 12.862569 15.805361 9.564652 11.110956 10 C 3.861561 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090256 6.369627 2.392952 3.841115 12 C 3.672665 2.969939 6.386117 2.407769 1.449832 13 C 5.017672 2.372193 4.139043 2.420109 2.919231 14 C 3.916151 4.081957 6.380798 2.822695 5.029222 15 C 1.749960 4.146132 7.839969 3.023773 4.306953 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259419 3.616214 3.612957 2.746966 3.660017 18 C 2.538005 6.260433 9.980052 4.400981 5.660041 19 C 6.536689 2.333962 2.345280 4.868687 4.524223 20 C 7.405268 4.111173 2.355563 4.136309 4.661232 21 C 5.959352 3.843691 6.111026 4.205483 1.342028 22 C 1.711999 6.008917 10.154263 5.140542 5.872918 23 C 7.497778 3.590287 1.341042 4.994393 5.001201 24 C 3.979136 7.641482 11.141178 5.200959 6.618847 25 C 7.072885 5.395927 6.623949 4.017275 2.090252 26 C 4.702431 8.717213 12.437716 6.551437 7.703893 27 C 4.977164 8.087479 11.095535 4.948550 6.753746 28 C 6.077529 9.996681 13.545174 7.479564 8.732974 29 C 6.294673 9.450610 12.318246 6.117552 7.903852 30 C 6.767081 10.331844 13.496293 7.297503 8.827212 31 C 8.191655 11.723344 14.757308 8.524160 10.067452 32 H 2.767177 2.330596 6.076453 3.305039 4.107706 33 H 3.271105 3.895882 7.443252 2.596912 2.072905 34 H 3.416365 2.313889 6.347247 3.356052 2.059650 35 H 4.384937 4.944277 6.934427 2.537807 5.198537 36 H 4.784375 3.888774 5.444026 3.110455 5.176050 37 H 3.821367 4.585801 7.064985 3.851774 5.940621 38 H 5.208305 4.606879 6.390256 0.977353 2.436898 39 H 6.469725 4.494320 4.497749 2.325148 3.851484 40 H 6.938217 2.570359 2.609892 5.841444 5.229012 41 H 8.360956 5.195102 2.599133 4.755743 5.453933 42 H 5.866879 3.475080 6.139281 4.881641 2.131621 43 H 2.446120 6.819329 11.113516 6.186115 6.699461 44 H 8.006049 6.396811 7.120199 4.610775 3.131544 45 H 4.433165 8.677568 12.667174 7.032993 7.910401 46 H 4.909703 7.483667 10.182676 4.049419 6.146754 47 H 6.775563 10.845088 14.532601 8.508733 9.613695 48 H 7.118543 9.938520 12.445934 6.288359 8.242953 6 7 8 9 10 6 N 0.000000 7 N 5.089130 0.000000 8 N 6.961587 2.254290 0.000000 9 N 7.613534 10.717346 12.704052 0.000000 10 C 3.235771 2.974542 4.501493 10.398861 0.000000 11 C 2.497217 4.452120 5.944566 10.053843 1.562113 12 C 3.587896 2.428952 3.609079 10.453342 1.547258 13 C 4.676130 3.424846 4.416662 11.841387 1.535095 14 C 3.026067 5.383563 7.029976 10.099507 2.553912 15 C 1.299024 4.887169 6.495374 8.873520 2.558836 16 C 5.525196 4.317751 4.702912 12.939661 2.577686 17 C 5.504702 3.703670 4.731832 12.236861 2.548755 18 C 1.377609 5.989363 7.754197 6.865815 4.444600 19 C 6.855673 5.240298 5.255595 14.236387 3.867901 20 C 6.839785 4.733221 5.278844 13.589984 3.844840 21 C 6.058046 2.198941 1.324467 12.296123 3.606669 22 C 2.315168 6.471060 7.940669 7.774628 4.816456 23 C 7.399788 5.388335 5.502374 14.509192 4.332998 24 C 2.454815 6.710239 8.605106 5.395752 5.557429 25 C 6.398079 1.323694 1.353544 11.752272 4.127460 26 C 3.746092 7.844277 9.621107 4.833156 6.830104 27 C 2.830748 6.577655 8.655558 4.833740 5.641687 28 C 4.880647 8.714359 10.557721 3.511185 7.934397 29 C 4.216401 7.588815 9.682088 3.511444 6.933122 30 C 5.073936 8.604524 10.590461 2.591976 7.984453 31 C 6.468496 9.740419 11.731659 1.163402 9.303338 32 H 3.329300 4.966698 6.102416 10.940438 2.143387 33 H 2.968594 2.734474 4.159906 9.480797 2.160943 34 H 4.072907 3.303541 3.919839 11.137384 2.194399 35 H 2.799412 5.293267 7.178467 9.319586 2.833945 36 H 4.064472 5.510475 6.986886 11.066641 2.768329 37 H 3.257120 6.387252 7.988571 10.134740 3.502390 38 H 3.792956 1.917719 4.052219 9.744527 1.934181 39 H 5.279598 3.545944 4.959957 11.538154 2.710545 40 H 7.586473 6.078233 5.814302 15.074090 4.730549 41 H 7.581747 5.306507 5.862113 14.000320 4.714281 42 H 6.411601 3.228129 2.153177 12.902203 4.016847 43 H 3.359286 7.332835 8.684276 7.746505 5.836384 44 H 7.099391 2.103221 2.150446 11.912156 4.961053 45 H 4.111186 8.215465 9.827843 5.633539 7.108106 46 H 2.449408 5.889255 8.049043 5.652402 4.881323 47 H 5.847216 9.637194 11.398266 3.494346 8.904611 48 H 4.844645 7.766347 9.923247 3.495019 7.271973 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070710 0.000000 15 C 1.505905 2.910737 3.876306 2.488112 0.000000 16 C 3.157765 3.105459 1.395974 3.815299 4.491014 17 C 3.574665 3.638367 1.397083 3.634855 4.922778 18 C 3.676224 4.456931 5.914943 4.280821 2.221020 19 C 4.438908 4.407589 2.451918 4.834974 5.829541 20 C 4.749064 4.804738 2.442773 4.687725 6.175804 21 C 4.909967 2.534015 3.634275 6.129005 5.439135 22 C 3.914234 4.585990 6.197327 4.757818 2.438784 23 C 5.074083 5.089171 2.798011 5.178719 6.532365 24 C 4.942830 5.583258 7.054546 5.333729 3.585139 25 C 5.644438 3.478967 4.239376 6.575080 6.147332 26 C 6.174327 6.689098 8.337987 6.625887 4.732209 27 C 5.223853 5.876698 7.086724 5.359220 4.123781 28 C 7.366349 7.826540 9.445903 7.697989 5.979922 29 C 6.586738 7.141925 8.356920 6.633930 5.509479 30 C 7.548960 8.030104 9.459916 7.706642 6.310243 31 C 8.923371 9.354491 10.760429 9.011846 7.720623 32 H 1.094149 2.815031 2.634629 2.149615 2.107376 33 H 2.795886 1.092973 3.466922 4.149992 2.577778 34 H 2.768103 1.089820 2.828876 4.236816 3.133528 35 H 2.167484 4.190857 3.542953 1.090969 2.748196 36 H 2.172177 4.239836 2.696369 1.092975 3.443047 37 H 2.164171 4.703084 4.011791 1.093114 2.718957 38 H 3.222924 2.410446 2.733061 3.787215 3.751517 39 H 3.766761 3.870750 2.131092 3.653880 4.951690 40 H 5.147925 5.092845 3.427755 5.608309 6.468611 41 H 5.633686 5.711339 3.427793 5.397092 7.034008 42 H 5.103200 2.873568 3.943538 6.408197 5.626160 43 H 4.947982 5.465537 7.199421 5.796780 3.498558 44 H 6.490817 4.462014 5.036971 7.289495 6.982583 45 H 6.362578 6.835664 8.595070 6.947597 4.863983 46 H 4.570929 5.313127 6.256358 4.578543 3.716679 47 H 8.305853 8.711140 10.422620 8.681134 6.876337 48 H 7.049107 7.596074 8.616070 6.950630 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647932 6.826211 0.000000 19 C 1.385340 2.783678 8.007044 0.000000 20 C 2.759378 1.391799 8.160929 2.425642 0.000000 21 C 3.781927 4.309078 6.827727 4.543809 4.997711 22 C 6.662667 7.301186 1.373790 8.015537 8.567307 23 C 2.368740 2.386270 8.655429 1.387125 1.386287 24 C 7.925234 7.809785 1.470284 9.276038 9.177969 25 C 4.912271 4.342225 7.250712 5.585238 5.076676 26 C 9.127140 9.158300 2.511243 10.494089 10.524975 27 C 8.141458 7.607253 2.482764 9.440204 8.975476 28 C 10.326685 10.156570 3.780618 11.685555 11.535626 29 C 9.462929 8.776612 3.762793 10.744873 10.134656 30 C 10.483271 9.991354 4.273867 11.805513 11.364384 31 C 11.829952 11.210476 5.702422 13.137668 12.573660 32 H 2.737817 3.858772 4.307634 3.969732 4.826269 33 H 4.140015 4.492555 3.631967 5.471891 5.749148 34 H 2.893267 4.122092 4.798470 4.169409 5.116613 35 H 4.551047 3.846262 4.098302 5.569233 4.994382 36 H 3.348142 3.009696 5.347763 4.130138 3.848993 37 H 4.528217 4.636796 4.296974 5.490207 5.579934 38 H 4.022994 2.899964 4.938805 5.077773 4.220678 39 H 3.352771 1.084097 6.620192 3.867716 2.148209 40 H 2.152984 3.867062 8.657329 1.083441 3.411878 41 H 3.843456 2.165801 8.929832 3.401649 1.084155 42 H 3.715113 4.803140 7.102627 4.405522 5.371440 43 H 7.581453 8.341006 2.220576 8.923369 9.593655 44 H 5.798580 4.892433 7.953268 6.368216 5.533494 45 H 9.240329 9.540966 2.745890 10.611606 10.883449 46 H 7.391832 6.661249 2.670875 8.643324 8.014898 47 H 11.250941 11.180277 4.655776 12.619529 12.558969 48 H 9.811107 8.868362 4.630101 11.037172 10.191600 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078001 8.854798 0.000000 24 C 7.823476 2.538617 9.812045 0.000000 25 C 2.090996 7.662935 5.632888 7.946881 0.000000 26 C 8.830275 3.025626 11.106181 1.403779 9.024813 27 C 8.032958 3.778118 9.783955 1.403215 7.807902 28 C 9.876358 4.409609 12.213752 2.425955 9.857774 29 C 9.167544 4.960031 11.019390 2.426836 8.752066 30 C 10.034556 5.219197 12.180159 2.803776 9.737932 31 C 11.263425 6.624124 13.451903 4.232350 10.817753 32 H 4.950259 4.211288 4.844342 5.688426 6.038173 33 H 3.198229 3.824885 6.132038 4.663836 3.871283 34 H 2.646806 4.614914 5.108097 6.065346 4.137732 35 H 6.410594 4.871286 5.727683 4.901441 6.527720 36 H 6.153613 5.781512 4.316234 6.398536 6.582299 37 H 7.009703 4.634070 5.932957 5.355630 7.593196 38 H 3.677147 5.671148 5.124534 5.635083 3.138958 39 H 4.687784 7.285964 3.372928 7.434836 4.276833 40 H 5.058128 8.515201 2.162733 9.989975 6.336342 41 H 5.779354 9.439986 2.145523 9.850642 5.539565 42 H 1.081145 6.945178 5.175731 8.213119 3.150613 43 H 7.614999 1.080595 9.826191 2.948846 8.471474 44 H 3.136743 8.480590 6.223378 8.508436 1.081491 45 H 8.948828 2.727885 11.342878 2.165832 9.369416 46 H 7.466843 4.044493 8.888306 2.147339 7.141332 47 H 10.706420 5.068261 13.198812 3.408811 10.746625 48 H 9.522222 5.902193 11.179471 3.409985 8.886939 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718233 3.718375 2.452914 2.452770 1.428574 32 H 6.810524 6.141258 8.078491 7.520827 8.394507 33 H 5.709025 5.020010 6.821963 6.254678 7.062888 34 H 7.066340 6.557821 8.293709 7.863673 8.651954 35 H 6.254993 4.669739 7.192693 5.859547 7.028216 36 H 7.706559 6.350911 8.763820 7.593366 8.719424 37 H 6.541203 5.516402 7.632869 6.771252 7.738008 38 H 6.935115 5.328810 7.797753 6.404114 7.570828 39 H 8.812839 7.053872 9.703370 8.130898 9.404701 40 H 11.149492 10.261845 12.389694 11.593960 12.599097 41 H 11.223911 9.516643 12.161595 10.598260 11.881837 42 H 9.152631 8.580296 10.278511 9.770595 10.565584 43 H 2.917209 4.325200 4.254244 5.325423 5.300691 44 H 9.583799 8.221671 10.304639 9.045348 10.061323 45 H 1.084871 3.405095 2.129866 3.874975 3.388651 46 H 3.393640 1.084038 3.872977 2.146725 3.397644 47 H 2.146534 3.873727 1.084728 3.410519 2.159894 48 H 3.875056 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794708 0.000000 33 H 8.382666 3.251906 0.000000 34 H 10.015125 2.606373 1.778881 0.000000 35 H 8.269161 3.059450 4.266271 4.749376 0.000000 36 H 9.998135 2.496838 4.716694 4.527040 1.776031 37 H 9.045648 2.473872 4.854813 4.877633 1.774132 38 H 8.740691 4.034336 2.600973 3.460923 3.492649 39 H 10.555179 4.319280 4.530192 4.581159 3.546186 40 H 13.957934 4.494150 6.149627 4.650797 6.438263 41 H 13.028265 5.806241 6.602097 6.116076 5.556446 42 H 11.840277 4.914925 3.580351 2.546721 6.846325 43 H 6.635008 5.143133 4.667235 5.397765 5.926856 44 H 11.044591 6.969114 4.766330 5.189954 7.122260 45 H 4.580836 6.844877 5.868260 7.052317 6.736078 46 H 4.596568 5.573800 4.582532 6.085526 3.783551 47 H 2.676178 8.956407 7.685818 9.113629 8.221459 48 H 2.676177 8.048915 6.775512 8.409964 6.060253 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990179 4.822096 0.000000 39 H 3.171350 4.712112 2.412166 0.000000 40 H 4.931346 6.132845 6.056489 4.951066 0.000000 41 H 4.521575 6.288669 4.768567 2.498569 4.300572 42 H 6.420167 7.187028 4.508449 5.357769 4.701584 43 H 6.815411 5.592384 6.667603 8.347270 9.354844 44 H 7.266335 8.338929 3.662993 4.661164 7.154571 45 H 8.031596 6.781830 7.433615 9.307528 11.178281 46 H 5.501225 4.870068 4.465421 6.052596 9.516719 47 H 9.757910 8.562250 8.810764 10.753812 13.285730 48 H 7.826612 7.162364 6.520342 8.117478 11.943705 41 42 43 44 45 41 H 0.000000 42 H 6.242838 0.000000 43 H 10.485512 7.610407 0.000000 44 H 5.807186 4.167815 9.291397 0.000000 45 H 11.654918 9.149022 2.249725 10.010144 0.000000 46 H 8.508140 8.074715 4.798811 7.531881 4.298448 47 H 13.207321 11.061509 4.700633 11.199042 2.451514 48 H 10.550408 10.211924 6.348172 9.065416 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741252 0.0623005 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3105158470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3037 2009. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000549 -0.000003027 -0.000002413 2 9 0.000000259 -0.000002303 -0.000000814 3 9 -0.000000245 0.000001400 -0.000000212 4 8 -0.000000238 0.000001498 0.000000552 5 7 0.000000406 -0.000000893 0.000002403 6 7 0.000000039 -0.000000188 -0.000001521 7 7 -0.000000602 0.000000200 0.000004187 8 7 -0.000000338 -0.000000612 0.000005005 9 7 -0.000000416 0.000002447 0.000000032 10 6 -0.000000014 0.000000013 0.000000257 11 6 0.000000073 -0.000000259 -0.000001692 12 6 0.000000007 -0.000001142 0.000001366 13 6 -0.000000115 0.000000431 -0.000000314 14 6 -0.000000031 0.000001005 -0.000002881 15 6 -0.000000009 -0.000001240 -0.000001360 16 6 0.000000176 -0.000000813 -0.000000222 17 6 -0.000000163 0.000001967 0.000000467 18 6 0.000000275 -0.000001220 -0.000001065 19 6 0.000000078 -0.000000482 -0.000000432 20 6 -0.000000355 0.000002323 0.000000291 21 6 0.000000370 -0.000002307 0.000004006 22 6 0.000000420 -0.000002910 -0.000001840 23 6 -0.000000012 0.000001171 -0.000000288 24 6 0.000000186 -0.000000475 -0.000001007 25 6 0.000000107 0.000000003 0.000005117 26 6 0.000000384 -0.000001325 -0.000001313 27 6 -0.000000174 0.000001281 -0.000000976 28 6 -0.000000084 -0.000000717 -0.000000815 29 6 -0.000000275 0.000001990 -0.000000505 30 6 -0.000000085 0.000001057 -0.000000488 31 6 0.000000089 0.000001869 -0.000000413 32 1 0.000000299 -0.000001356 -0.000002146 33 1 0.000000052 -0.000001510 0.000001436 34 1 0.000000277 -0.000002517 0.000000893 35 1 -0.000000138 0.000002091 -0.000002471 36 1 -0.000000066 0.000001580 -0.000002907 37 1 0.000000066 0.000000728 -0.000004116 38 1 -0.000000230 0.000001539 0.000001758 39 1 -0.000000390 0.000002919 0.000000665 40 1 0.000000188 -0.000001461 -0.000000790 41 1 -0.000000451 0.000003568 0.000000534 42 1 0.000000117 -0.000003035 0.000003659 43 1 0.000000488 -0.000003811 -0.000002097 44 1 -0.000000430 0.000001252 0.000006065 45 1 0.000000416 -0.000002650 -0.000001644 46 1 -0.000000245 0.000001949 -0.000000662 47 1 0.000000198 -0.000001338 -0.000001090 48 1 -0.000000414 0.000003312 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000087 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= 4.18D-11 DEPred=-1.50D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.04615005D-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: 0.18687 0.81313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 0.00000 -0.00000 3.30695 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 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2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 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-0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.235094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751478 -1.714641 2.562768 2 9 0 -3.569180 -1.142513 1.732023 3 9 0 -7.010371 -1.112149 -1.438051 4 8 0 -0.873532 0.290065 -1.258571 5 7 0 -2.130565 2.040725 0.730550 6 7 0 1.550237 -1.017778 0.229947 7 7 0 -1.823206 2.743068 -0.382390 8 7 0 -3.484599 3.761603 0.750828 9 7 0 8.660757 0.930098 -1.670623 10 6 0 -1.561270 -0.209890 -0.138837 11 6 0 -0.886740 -1.562341 0.256235 12 6 0 -1.438036 0.801606 1.025508 13 6 0 -3.038198 -0.457644 -0.476214 14 6 0 -0.805332 -2.513833 -0.940628 15 6 0 0.478391 -1.383418 0.866279 16 6 0 -3.968977 -0.907374 0.461942 17 6 0 -3.519356 -0.242655 -1.770087 18 6 0 2.652134 -0.968635 1.055304 19 6 0 -5.304181 -1.134738 0.170906 20 6 0 -4.851009 -0.456758 -2.113546 21 6 0 -3.121993 2.659731 1.390052 22 6 0 2.404193 -1.316151 2.361082 23 6 0 -5.722436 -0.899775 -1.130621 24 6 0 3.948818 -0.565554 0.491505 25 6 0 -2.665508 3.762675 -0.326748 26 6 0 5.113897 -0.523109 1.273417 27 6 0 4.033619 -0.211613 -0.863688 28 6 0 6.325812 -0.139729 0.723521 29 6 0 5.240589 0.173399 -1.425475 30 6 0 6.396682 0.211787 -0.633157 31 6 0 7.644518 0.607672 -1.204999 32 1 0 -1.527088 -2.012016 1.021027 33 1 0 -0.380028 1.026594 1.182317 34 1 0 -1.859202 0.401379 1.947541 35 1 0 -0.152171 -2.100694 -1.710634 36 1 0 -1.796855 -2.678084 -1.370161 37 1 0 -0.403978 -3.479845 -0.623400 38 1 0 -1.072145 1.245341 -1.315320 39 1 0 -2.815601 0.095424 -2.522215 40 1 0 -5.989094 -1.482417 0.935012 41 1 0 -5.210891 -0.286373 -3.121934 42 1 0 -3.535404 2.283102 2.315318 43 1 0 3.087305 -1.361132 3.197156 44 1 0 -2.679791 4.528954 -1.089791 45 1 0 5.081136 -0.792741 2.323736 46 1 0 3.135060 -0.242847 -1.469291 47 1 0 7.219546 -0.111126 1.337570 48 1 0 5.294160 0.445167 -2.474383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.753048 4.678899 0.000000 4 O 4.611089 4.273458 6.297556 0.000000 5 N 5.076019 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336686 8.722106 3.130622 4.811792 7 N 5.930778 4.755724 6.548573 2.772508 1.351440 8 N 7.156586 5.002024 6.401227 4.786118 2.189804 9 N 9.352697 12.862545 15.805351 9.564627 11.110884 10 C 3.861573 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672688 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919233 14 C 3.916140 4.081965 6.380804 2.822691 5.029222 15 C 1.749960 4.146128 7.839968 3.023778 4.306951 16 C 5.229517 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260425 9.980051 4.400984 5.660028 19 C 6.536688 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661235 21 C 5.959376 3.843693 6.111034 4.205484 1.342028 22 C 1.711999 6.008914 10.154263 5.140554 5.872928 23 C 7.497779 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641470 11.141176 5.200954 6.618817 25 C 7.072912 5.395927 6.623952 4.017274 2.090252 26 C 4.702433 8.717213 12.437721 6.551452 7.703907 27 C 4.977163 8.087450 11.095521 4.948510 6.753650 28 C 6.077531 9.996675 13.545176 7.479570 8.732969 29 C 6.294672 9.450579 12.318231 6.117512 7.903750 30 C 6.767082 10.331825 13.496286 7.297485 8.827154 31 C 8.191656 11.723322 14.757299 8.524138 10.067385 32 H 2.767175 2.330598 6.076448 3.305039 4.107708 33 H 3.271134 3.895881 7.443252 2.596913 2.072905 34 H 3.416386 2.313887 6.347247 3.356052 2.059650 35 H 4.384927 4.944284 6.934438 2.537804 5.198535 36 H 4.784366 3.888786 5.444035 3.110448 5.176051 37 H 3.821347 4.585809 7.064990 3.851772 5.940621 38 H 5.208326 4.606879 6.390255 0.977354 2.436898 39 H 6.469732 4.494320 4.497749 2.325147 3.851486 40 H 6.938215 2.570359 2.609892 5.841444 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453936 42 H 5.866902 3.475085 6.139292 4.881643 2.131621 43 H 2.446120 6.819325 11.113515 6.186128 6.699473 44 H 8.006077 6.396810 7.120200 4.610774 3.131544 45 H 4.433168 8.677582 12.667187 7.033027 7.910462 46 H 4.909700 7.483625 10.182654 4.049347 6.146610 47 H 6.775565 10.845089 14.532608 8.508750 9.613715 48 H 7.118542 9.938480 12.445912 6.288298 8.242812 6 7 8 9 10 6 N 0.000000 7 N 5.089110 0.000000 8 N 6.961564 2.254290 0.000000 9 N 7.613533 10.717270 12.703957 0.000000 10 C 3.235763 2.974541 4.501495 10.398836 0.000000 11 C 2.497217 4.452119 5.944567 10.053841 1.562113 12 C 3.587875 2.428952 3.609079 10.453289 1.547258 13 C 4.676125 3.424845 4.416667 11.841367 1.535096 14 C 3.026076 5.383560 7.029978 10.099525 2.553912 15 C 1.299024 4.887168 6.495372 8.873518 2.558837 16 C 5.525190 4.317749 4.702916 12.939641 2.577687 17 C 5.504700 3.703670 4.731838 12.236846 2.548755 18 C 1.377609 5.989355 7.754182 6.865815 4.444596 19 C 6.855670 5.240296 5.255600 14.236371 3.867901 20 C 6.839784 4.733221 5.278852 13.589973 3.844840 21 C 6.058023 2.198941 1.324467 12.296038 3.606672 22 C 2.315168 6.471074 7.940678 7.774629 4.816462 23 C 7.399786 5.388334 5.502381 14.509179 4.332998 24 C 2.454814 6.710212 8.605070 5.395751 5.557419 25 C 6.398058 1.323694 1.353544 11.752182 4.127460 26 C 3.746091 7.844298 9.621122 4.833156 6.830112 27 C 2.830747 6.577552 8.655444 4.833740 5.641649 28 C 4.880646 8.714359 10.557713 3.511185 7.934397 29 C 4.216399 7.588704 9.681963 3.511444 6.933083 30 C 5.073934 8.604466 10.590388 2.591976 7.984433 31 C 6.468495 9.740350 11.731573 1.163402 9.303314 32 H 3.329301 4.966698 6.102420 10.940439 2.143387 33 H 2.968566 2.734475 4.159906 9.480736 2.160943 34 H 4.072887 3.303541 3.919839 11.137333 2.194398 35 H 2.799420 5.293262 7.178467 9.319603 2.833945 36 H 4.064478 5.510470 6.986890 11.066657 2.768328 37 H 3.257136 6.387249 7.988573 10.134776 3.502390 38 H 3.792947 1.917717 4.052219 9.744485 1.934181 39 H 5.279597 3.545944 4.959963 11.538140 2.710545 40 H 7.586469 6.078231 5.814306 15.074073 4.730549 41 H 7.581748 5.306508 5.862122 14.000312 4.714281 42 H 6.411577 3.228129 2.153177 12.902119 4.016851 43 H 3.359286 7.332853 8.684288 7.746507 5.836391 44 H 7.099371 2.103221 2.150446 11.912059 4.961053 45 H 4.111185 8.215535 9.827915 5.633539 7.108132 46 H 2.449407 5.889096 8.048878 5.652402 4.881262 47 H 5.847215 9.637223 11.398291 3.494346 8.904621 48 H 4.844644 7.766189 9.923072 3.495019 7.271919 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070714 0.000000 15 C 1.505905 2.910734 3.876306 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815306 4.491012 17 C 3.574664 3.638368 1.397083 3.634856 4.922779 18 C 3.676224 4.456919 5.914941 4.280824 2.221020 19 C 4.438909 4.407590 2.451918 4.834982 5.829539 20 C 4.749063 4.804739 2.442773 4.687728 6.175805 21 C 4.909968 2.534015 3.634280 6.129009 5.439132 22 C 3.914234 4.585998 6.197330 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178725 6.532364 24 C 4.942829 5.583232 7.054539 5.333737 3.585139 25 C 5.644438 3.478967 4.239378 6.575079 6.147332 26 C 6.174326 6.689107 8.337994 6.625878 4.732209 27 C 5.223852 5.876622 7.086696 5.359253 4.123780 28 C 7.366348 7.826534 9.445904 7.697985 5.979922 29 C 6.586736 7.141848 8.356890 6.633962 5.509477 30 C 7.548959 8.030060 9.459901 7.706656 6.310242 31 C 8.923369 9.354441 10.760411 9.011862 7.720622 32 H 1.094149 2.815034 2.634627 2.149615 2.107375 33 H 2.795885 1.092973 3.466923 4.149989 2.577774 34 H 2.768103 1.089820 2.828876 4.236817 3.133523 35 H 2.167484 4.190854 3.542959 1.090969 2.748195 36 H 2.172177 4.239837 2.696373 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718957 38 H 3.222924 2.410447 2.733060 3.787212 3.751522 39 H 3.766759 3.870751 2.131092 3.653877 4.951692 40 H 5.147926 5.092845 3.427755 5.608318 6.468608 41 H 5.633685 5.711340 3.427793 5.397094 7.034009 42 H 5.103203 2.873568 3.943546 6.408203 5.626156 43 H 4.947983 5.465547 7.199425 5.796775 3.498558 44 H 6.490816 4.462014 5.036972 7.289492 6.982583 45 H 6.362577 6.835711 8.595091 6.947571 4.863984 46 H 4.570928 5.313013 6.256313 4.578598 3.716676 47 H 8.305852 8.711154 10.422629 8.681121 6.876337 48 H 7.049106 7.595970 8.616028 6.950676 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647927 6.826212 0.000000 19 C 1.385340 2.783678 8.007040 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781931 4.309085 6.827710 4.543815 4.997719 22 C 6.662666 7.301190 1.373790 8.015535 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925225 7.809782 1.470284 9.276031 9.177968 25 C 4.912272 4.342229 7.250701 5.585240 5.076680 26 C 9.127143 9.158309 2.511244 10.494092 10.524983 27 C 8.141433 7.607231 2.482764 9.440183 8.975459 28 C 10.326683 10.156575 3.780619 11.685553 11.535631 29 C 9.462902 8.776588 3.762792 10.744851 10.134638 30 C 10.483255 9.991343 4.273867 11.805500 11.364376 31 C 11.829933 11.210463 5.702422 13.137653 12.573650 32 H 2.737815 3.858768 4.307634 3.969730 4.826264 33 H 4.140015 4.492556 3.631952 5.471891 5.749149 34 H 2.893266 4.122092 4.798455 4.169408 5.116613 35 H 4.551055 3.846268 4.098304 5.569243 4.994391 36 H 3.348153 3.009696 5.347765 4.130150 3.848995 37 H 4.528222 4.636796 4.296981 5.490213 5.579935 38 H 4.022993 2.899963 4.938805 5.077772 4.220677 39 H 3.352771 1.084097 6.620195 3.867716 2.148209 40 H 2.152984 3.867062 8.657324 1.083441 3.411878 41 H 3.843456 2.165801 8.929835 3.401649 1.084155 42 H 3.715121 4.803149 7.102608 4.405532 5.371451 43 H 7.581451 8.341011 2.220576 8.923367 9.593658 44 H 5.798580 4.892435 7.953259 6.368216 5.533496 45 H 9.240344 9.540988 2.745890 10.611619 10.883467 46 H 7.391793 6.661211 2.670874 8.643293 8.014869 47 H 11.250946 11.180289 4.655777 12.619534 12.558980 48 H 9.811069 8.868326 4.630101 11.037141 10.191572 21 22 23 24 25 21 C 0.000000 22 C 6.876719 0.000000 23 C 5.078009 8.854798 0.000000 24 C 7.823440 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632890 7.946850 0.000000 26 C 8.830286 3.025628 11.106187 1.403779 9.024833 27 C 8.032854 3.778118 9.783938 1.403215 7.807790 28 C 9.876348 4.409611 12.213754 2.425955 9.857772 29 C 9.167432 4.960031 11.019372 2.426836 8.751941 30 C 10.034489 5.219198 12.180150 2.803776 9.737863 31 C 11.263347 6.624125 13.451892 4.232350 10.817672 32 H 4.950264 4.211288 4.844338 5.688427 6.038174 33 H 3.198228 3.824896 6.132039 4.663804 3.871283 34 H 2.646807 4.614917 5.108097 6.065319 4.137732 35 H 6.410596 4.871280 5.727693 4.901447 6.527718 36 H 6.153619 5.781508 4.316242 6.398543 6.582298 37 H 7.009707 4.634062 5.932961 5.355646 7.593196 38 H 3.677147 5.671164 5.124533 5.635072 3.138957 39 H 4.687790 7.285971 3.372928 7.434835 4.276837 40 H 5.058134 8.515197 2.162733 9.989967 6.336343 41 H 5.779363 9.439990 2.145523 9.850643 5.539569 42 H 1.081145 6.945180 5.175742 8.213082 3.150613 43 H 7.615008 1.080595 9.826191 2.948846 8.471491 44 H 3.136743 8.480605 6.223379 8.508406 1.081491 45 H 8.948891 2.727889 11.342892 2.165832 9.369492 46 H 7.466693 4.044491 8.888278 2.147339 7.141163 47 H 10.706439 5.068263 13.198820 3.408811 10.746655 48 H 9.522068 5.902192 11.179444 3.409985 8.886761 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718233 3.718375 2.452914 2.452770 1.428574 32 H 6.810523 6.141260 8.078490 7.520829 8.394507 33 H 5.709036 5.019918 6.821957 6.254587 7.062836 34 H 7.066345 6.557752 8.293701 7.863602 8.651911 35 H 6.254982 4.669774 7.192688 5.859579 7.028229 36 H 7.706550 6.350939 8.763816 7.593394 8.719437 37 H 6.541189 5.516462 7.632866 6.771311 7.738037 38 H 6.935135 5.328744 7.797760 6.404046 7.570796 39 H 8.812851 7.053850 9.703377 8.130874 9.404692 40 H 11.149493 10.261825 12.389691 11.593938 12.599084 41 H 11.223921 9.516630 12.161601 10.598245 11.881832 42 H 9.152638 8.580198 10.278497 9.770487 10.565518 43 H 2.917212 4.325200 4.254247 5.325423 5.300693 44 H 9.583823 8.221556 10.304639 9.045218 10.061253 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794709 0.000000 33 H 8.382608 3.251909 0.000000 34 H 10.015077 2.606377 1.778881 0.000000 35 H 8.269176 3.059450 4.266264 4.749375 0.000000 36 H 9.998150 2.496839 4.716692 4.527044 1.776031 37 H 9.045681 2.473872 4.854810 4.877634 1.774132 38 H 8.740653 4.034336 2.600974 3.460924 3.492646 39 H 10.555167 4.319275 4.530193 4.581160 3.546189 40 H 13.957919 4.494148 6.149627 4.650796 6.438274 41 H 13.028258 5.806236 6.602098 6.116077 5.556454 42 H 11.840201 4.914932 3.580349 2.546722 6.846329 43 H 6.635009 5.143132 4.667249 5.397769 5.926850 44 H 11.044505 6.969115 4.766330 5.189954 7.122257 45 H 4.580836 6.844875 5.868316 7.052357 6.736051 46 H 4.596569 5.573803 4.582396 6.085427 3.783614 47 H 2.676178 8.956405 7.685834 9.113638 8.221444 48 H 2.676177 8.048918 6.775391 8.409871 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990173 4.822094 0.000000 39 H 3.171343 4.712109 2.412165 0.000000 40 H 4.931359 6.132853 6.056488 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300572 42 H 6.420177 7.187034 4.508450 5.357777 4.701593 43 H 6.815406 5.592374 6.667621 8.347278 9.354839 44 H 7.266332 8.338927 3.662991 4.661166 7.154571 45 H 8.031572 6.781786 7.433665 9.307553 11.178291 46 H 5.501272 4.870163 4.465309 6.052557 9.516690 47 H 9.757898 8.562231 8.810788 10.753826 13.285732 48 H 7.826654 7.162447 6.520241 8.117440 11.943675 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485517 7.610411 0.000000 44 H 5.807189 4.167815 9.291416 0.000000 45 H 11.654937 9.149079 2.249732 10.010225 0.000000 46 H 8.508116 8.074576 4.798809 7.531706 4.298448 47 H 13.207334 11.061522 4.700638 11.199076 2.451514 48 H 10.550383 10.211780 6.348172 9.065226 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113126850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3361 2812. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000500 -0.000003125 -0.000002189 2 9 0.000000304 -0.000002317 -0.000000753 3 9 -0.000000209 0.000001409 -0.000000219 4 8 -0.000000212 0.000001493 0.000000588 5 7 -0.000000052 -0.000000876 0.000002950 6 7 0.000000055 -0.000000229 -0.000001416 7 7 -0.000000230 0.000000295 0.000003847 8 7 -0.000000180 -0.000001049 0.000005383 9 7 -0.000000356 0.000002417 0.000000005 10 6 -0.000000056 0.000000023 0.000000170 11 6 0.000000066 -0.000000317 -0.000001713 12 6 0.000000101 -0.000001339 0.000001336 13 6 -0.000000093 0.000000416 -0.000000083 14 6 -0.000000020 0.000001088 -0.000002863 15 6 0.000000137 -0.000001116 -0.000001572 16 6 0.000000144 -0.000000762 -0.000000469 17 6 -0.000000161 0.000001977 0.000000459 18 6 0.000000257 -0.000001211 -0.000001380 19 6 0.000000087 -0.000000488 -0.000000467 20 6 -0.000000313 0.000002347 0.000000249 21 6 0.000000212 -0.000002088 0.000003854 22 6 0.000000389 -0.000002829 -0.000001835 23 6 -0.000000098 0.000001101 -0.000000125 24 6 0.000000110 -0.000000444 -0.000001152 25 6 -0.000000091 0.000000202 0.000004980 26 6 0.000000199 -0.000001348 -0.000001270 27 6 -0.000000126 0.000001230 -0.000000813 28 6 0.000000063 -0.000000632 -0.000000895 29 6 -0.000000301 0.000001940 -0.000000479 30 6 -0.000000141 0.000001051 -0.000000562 31 6 0.000000019 0.000001889 -0.000000372 32 1 0.000000272 -0.000001358 -0.000002139 33 1 0.000000095 -0.000001496 0.000001433 34 1 0.000000290 -0.000002490 0.000000863 35 1 -0.000000160 0.000002066 -0.000002443 36 1 -0.000000065 0.000001575 -0.000002907 37 1 0.000000071 0.000000722 -0.000004111 38 1 -0.000000236 0.000001542 0.000001779 39 1 -0.000000397 0.000002939 0.000000644 40 1 0.000000204 -0.000001459 -0.000000819 41 1 -0.000000458 0.000003575 0.000000520 42 1 0.000000234 -0.000003001 0.000003430 43 1 0.000000518 -0.000003813 -0.000002025 44 1 -0.000000396 0.000001240 0.000006054 45 1 0.000000407 -0.000002615 -0.000001607 46 1 -0.000000209 0.000001913 -0.000000644 47 1 0.000000214 -0.000001312 -0.000001070 48 1 -0.000000389 0.000003264 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001646 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 0.000000037 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.36D-12 DEPred=-5.24D-11 R= 2.61D-02 Trust test= 2.61D-02 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.14053605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61466 0.38534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.072348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562755 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010382 -1.112130 -1.438031 4 8 0 -0.873536 0.290056 -1.258582 5 7 0 -2.130551 2.040721 0.730546 6 7 0 1.550234 -1.017784 0.229941 7 7 0 -1.823200 2.743061 -0.382398 8 7 0 -3.484575 3.761607 0.750835 9 7 0 8.660751 0.930129 -1.670604 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562350 0.256224 12 6 0 -1.438025 0.801599 1.025500 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805338 -2.513839 -0.940642 15 6 0 0.478389 -1.383432 0.866270 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519363 -0.242655 -1.770085 18 6 0 2.652130 -0.968646 1.055299 19 6 0 -5.304183 -1.134726 0.170918 20 6 0 -4.851019 -0.456752 -2.113537 21 6 0 -3.121968 2.659734 1.390058 22 6 0 2.404190 -1.316176 2.361073 23 6 0 -5.722443 -0.899762 -1.130607 24 6 0 3.948815 -0.565556 0.491506 25 6 0 -2.665495 3.762672 -0.326749 26 6 0 5.113884 -0.523076 1.273429 27 6 0 4.033624 -0.211640 -0.863694 28 6 0 6.325799 -0.139688 0.723538 29 6 0 5.240593 0.173379 -1.425476 30 6 0 6.396677 0.211801 -0.633147 31 6 0 7.644514 0.607695 -1.204985 32 1 0 -1.527092 -2.012025 1.021015 33 1 0 -0.380015 1.026583 1.182303 34 1 0 -1.859187 0.401374 1.947535 35 1 0 -0.152174 -2.100699 -1.710646 36 1 0 -1.796861 -2.678085 -1.370176 37 1 0 -0.403987 -3.479853 -0.623416 38 1 0 -1.072147 1.245333 -1.315332 39 1 0 -2.815610 0.095419 -2.522217 40 1 0 -5.989094 -1.482400 0.935028 41 1 0 -5.210905 -0.286366 -3.121923 42 1 0 -3.535371 2.283110 2.315329 43 1 0 3.087301 -1.361167 3.197147 44 1 0 -2.679783 4.528950 -1.089793 45 1 0 5.081117 -0.792684 2.323754 46 1 0 3.135071 -0.242900 -1.469305 47 1 0 7.219526 -0.111058 1.337595 48 1 0 5.294171 0.445127 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076026 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811781 7 N 5.930789 4.755719 6.548566 2.772507 1.351440 8 N 7.156591 5.002023 6.401231 4.786121 2.189804 9 N 9.352697 12.862535 15.805357 9.564627 11.110857 10 C 3.861577 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672694 2.969937 6.386118 2.407770 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916136 4.081973 6.380811 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843693 6.111040 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140561 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641461 11.141177 5.200956 6.618799 25 C 7.072921 5.395922 6.623947 4.017275 2.090252 26 C 4.702433 8.717196 12.437718 6.551447 7.703870 27 C 4.977163 8.087448 11.095531 4.948520 6.753649 28 C 6.077531 9.996659 13.545174 7.479565 8.732931 29 C 6.294673 9.450576 12.318241 6.117519 7.903743 30 C 6.767082 10.331815 13.496291 7.297485 8.827130 31 C 8.191656 11.723312 14.757305 8.524138 10.067359 32 H 2.767173 2.330601 6.076445 3.305038 4.107711 33 H 3.271146 3.895881 7.443252 2.596912 2.072905 34 H 3.416387 2.313887 6.347248 3.356053 2.059650 35 H 4.384924 4.944291 6.934450 2.537801 5.198534 36 H 4.784362 3.888799 5.444044 3.110441 5.176052 37 H 3.821341 4.585816 7.064995 3.851770 5.940621 38 H 5.208337 4.606878 6.390252 0.977354 2.436900 39 H 6.469734 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475088 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186137 6.699474 44 H 8.006088 6.396805 7.120192 4.610774 3.131545 45 H 4.433168 8.677560 12.667178 7.033018 7.910414 46 H 4.909700 7.483631 10.182669 4.049367 6.146629 47 H 6.775565 10.845069 14.532602 8.508741 9.613667 48 H 7.118542 9.938481 12.445927 6.288309 8.242816 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613533 10.717249 12.703920 0.000000 10 C 3.235760 2.974539 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587863 2.428953 3.609079 10.453266 1.547258 13 C 4.676124 3.424841 4.416670 11.841365 1.535096 14 C 3.026080 5.383556 7.029981 10.099535 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525188 4.317743 4.702917 12.939636 2.577686 17 C 5.504702 3.703666 4.731845 12.236850 2.548754 18 C 1.377609 5.989351 7.754169 6.865815 4.444594 19 C 6.855669 5.240289 5.255602 14.236369 3.867901 20 C 6.839787 4.733216 5.278859 13.589980 3.844840 21 C 6.058009 2.198941 1.324467 12.296001 3.606674 22 C 2.315168 6.471079 7.940674 7.774630 4.816463 23 C 7.399787 5.388328 5.502385 14.509183 4.332998 24 C 2.454815 6.710201 8.605049 5.395752 5.557415 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844269 9.621076 4.833156 6.830101 27 C 2.830747 6.577559 8.655444 4.833741 5.641653 28 C 4.880646 8.714328 10.557665 3.511186 7.934386 29 C 4.216399 7.588705 9.681956 3.511444 6.933084 30 C 5.073935 8.604449 10.590358 2.591976 7.984428 31 C 6.468496 9.740330 11.731539 1.163402 9.303309 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968550 2.734477 4.159905 9.480709 2.160943 34 H 4.072873 3.303541 3.919839 11.137307 2.194399 35 H 2.799425 5.293258 7.178469 9.319613 2.833946 36 H 4.064482 5.510464 6.986895 11.066667 2.768327 37 H 3.257144 6.387246 7.988575 10.134793 3.502389 38 H 3.792947 1.917717 4.052221 9.744479 1.934181 39 H 5.279601 3.545943 4.959972 11.538148 2.710545 40 H 7.586467 6.078224 5.814305 15.074070 4.730549 41 H 7.581753 5.306503 5.862129 14.000323 4.714281 42 H 6.411561 3.228129 2.153177 12.902078 4.016855 43 H 3.359286 7.332862 8.684286 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912034 4.961052 45 H 4.111187 8.215494 9.827854 5.633539 7.108117 46 H 2.449407 5.889124 8.048902 5.652403 4.881274 47 H 5.847215 9.637181 11.398228 3.494347 8.904607 48 H 4.844644 7.766202 9.923079 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439128 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798010 5.178731 6.532363 24 C 4.942830 5.583216 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239377 6.575077 6.147332 26 C 6.174327 6.689077 8.337985 6.625891 4.732209 27 C 5.223852 5.876619 7.086702 5.359253 4.123780 28 C 7.366349 7.826504 9.445897 7.697999 5.979922 29 C 6.586737 7.141840 8.356895 6.633964 5.509478 30 C 7.548960 8.030039 9.459899 7.706665 6.310242 31 C 8.923371 9.354420 10.760409 9.011872 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828877 4.236819 3.133517 35 H 2.167484 4.190852 3.542964 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608327 6.468606 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490815 4.462014 5.036969 7.289490 6.982585 45 H 6.362579 6.835672 8.595078 6.947590 4.863985 46 H 4.570928 5.313026 6.256326 4.578588 3.716677 47 H 8.305854 8.711116 10.422618 8.681138 6.876337 48 H 7.049106 7.595970 8.616037 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781934 4.309093 6.827694 4.543819 4.997727 22 C 6.662661 7.301191 1.373790 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912268 4.342229 7.250695 5.585235 5.076678 26 C 9.127132 9.158306 2.511244 10.494083 10.524981 27 C 8.141435 7.607241 2.482764 9.440188 8.975470 28 C 10.326672 10.156573 3.780619 11.685545 11.535631 29 C 9.462904 8.776598 3.762793 10.744855 10.134650 30 C 10.483251 9.991347 4.273867 11.805498 11.364383 31 C 11.829929 11.210467 5.702423 13.137651 12.573657 32 H 2.737814 3.858763 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631938 5.471890 5.749149 34 H 2.893266 4.122094 4.798440 4.169409 5.116615 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296987 5.490219 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102588 4.405542 5.371464 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798575 4.892433 7.953256 6.368209 5.533493 45 H 9.240328 9.540980 2.745891 10.611604 10.883461 46 H 7.391803 6.661229 2.670874 8.643304 8.014886 47 H 11.250932 11.180284 4.655777 12.619522 12.558976 48 H 9.811076 8.868341 4.630101 11.037150 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823417 2.538618 9.812042 0.000000 25 C 2.090996 7.662950 5.632887 7.946836 0.000000 26 C 8.830240 3.025628 11.106182 1.403779 9.024797 27 C 8.032850 3.778118 9.783946 1.403216 7.807795 28 C 9.876300 4.409611 12.213750 2.425955 9.857733 29 C 9.167421 4.960032 11.019380 2.426837 8.751940 30 C 10.034458 5.219198 12.180153 2.803776 9.737841 31 C 11.263313 6.624126 13.451895 4.232350 10.817646 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663783 3.871284 34 H 2.646806 4.614908 5.108098 6.065300 4.137732 35 H 6.410598 4.871280 5.727704 4.901454 6.527716 36 H 6.153625 5.781508 4.316251 6.398548 6.582296 37 H 7.009709 4.634062 5.932966 5.355657 7.593195 38 H 3.677150 5.671173 5.124531 5.635072 3.138958 39 H 4.687799 7.285975 3.372928 7.434840 4.276840 40 H 5.058136 8.515189 2.162733 9.989962 6.336337 41 H 5.779372 9.439991 2.145523 9.850649 5.539569 42 H 1.081145 6.945166 5.175755 8.213054 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471496 44 H 3.136743 8.480610 6.223372 8.508395 1.081491 45 H 8.948831 2.727889 11.342883 2.165832 9.369442 46 H 7.466711 4.044492 8.888293 2.147339 7.141192 47 H 10.706378 5.068263 13.198812 3.408811 10.746603 48 H 9.522070 5.902193 11.179457 3.409985 8.886774 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.709000 5.019911 6.821920 6.254575 7.062810 34 H 7.066311 6.557745 8.293667 7.863591 8.651888 35 H 6.254996 4.669773 7.192701 5.859581 7.028238 36 H 7.706562 6.350939 8.763828 7.593395 8.719445 37 H 6.541212 5.516461 7.632890 6.771314 7.738052 38 H 6.935123 5.328756 7.797748 6.404053 7.570792 39 H 8.812851 7.053863 9.703378 8.130887 9.404699 40 H 11.149482 10.261827 12.389681 11.593940 12.599080 41 H 11.223922 9.516644 12.161605 10.598260 11.881841 42 H 9.152587 8.580189 10.278444 9.770472 10.565482 43 H 2.917212 4.325201 4.254247 5.325424 5.300694 44 H 9.583790 8.221565 10.304603 9.045221 10.061234 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872977 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382581 3.251913 0.000000 34 H 10.015052 2.606381 1.778881 0.000000 35 H 8.269186 3.059450 4.266258 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527048 1.776031 37 H 9.045697 2.473871 4.854809 4.877635 1.774132 38 H 8.740648 4.034337 2.600976 3.460925 3.492643 39 H 10.555175 4.319270 4.530194 4.581161 3.546191 40 H 13.957915 4.494147 6.149627 4.650796 6.438285 41 H 13.028269 5.806231 6.602098 6.116078 5.556462 42 H 11.840162 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397762 5.926849 44 H 11.044483 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868271 7.052314 6.736069 46 H 4.596569 5.573802 4.582406 6.085434 3.783603 47 H 2.676179 8.956407 7.685790 9.113597 8.221461 48 H 2.676178 8.048918 6.775387 8.409867 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171336 4.712106 2.412164 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768563 2.498569 4.300573 42 H 6.420188 7.187039 4.508454 5.357789 4.701601 43 H 6.815405 5.592372 6.667632 8.347283 9.354830 44 H 7.266327 8.338926 3.662991 4.661167 7.154562 45 H 8.031589 6.781818 7.433647 9.307548 11.178275 46 H 5.501264 4.870147 4.465336 6.052577 9.516700 47 H 9.757914 8.562261 8.810769 10.753825 13.285717 48 H 7.826651 7.162442 6.520256 8.117458 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807186 4.167815 9.291426 0.000000 45 H 11.654934 9.149013 2.249731 10.010177 0.000000 46 H 8.508135 8.074589 4.798811 7.531740 4.298448 47 H 13.207334 11.061456 4.700637 11.199027 2.451513 48 H 10.550403 10.211777 6.348173 9.065244 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115658592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3260 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000482 -0.000003157 -0.000002038 2 9 0.000000329 -0.000002328 -0.000000755 3 9 -0.000000116 0.000001424 -0.000000199 4 8 -0.000000205 0.000001508 0.000000626 5 7 0.000000148 -0.000001056 0.000002691 6 7 0.000000090 -0.000000225 -0.000001439 7 7 -0.000000257 0.000000369 0.000003902 8 7 -0.000000094 -0.000000999 0.000005184 9 7 -0.000000292 0.000002431 -0.000000021 10 6 0.000000018 0.000000169 0.000000037 11 6 0.000000167 -0.000000445 -0.000001652 12 6 0.000000076 -0.000001294 0.000001312 13 6 -0.000000036 0.000000398 0.000000072 14 6 -0.000000022 0.000001096 -0.000002862 15 6 0.000000179 -0.000001034 -0.000001655 16 6 0.000000114 -0.000000773 -0.000000427 17 6 -0.000000317 0.000001992 0.000000270 18 6 0.000000239 -0.000001207 -0.000001413 19 6 0.000000067 -0.000000488 -0.000000490 20 6 -0.000000243 0.000002350 0.000000285 21 6 0.000000052 -0.000001886 0.000003908 22 6 0.000000368 -0.000002793 -0.000001902 23 6 -0.000000197 0.000001077 -0.000000164 24 6 0.000000095 -0.000000447 -0.000001171 25 6 -0.000000189 0.000000162 0.000005150 26 6 0.000000198 -0.000001347 -0.000001303 27 6 -0.000000165 0.000001202 -0.000000663 28 6 0.000000120 -0.000000632 -0.000000958 29 6 -0.000000263 0.000002001 -0.000000502 30 6 -0.000000154 0.000001017 -0.000000480 31 6 -0.000000105 0.000001859 -0.000000332 32 1 0.000000223 -0.000001353 -0.000002126 33 1 0.000000139 -0.000001520 0.000001435 34 1 0.000000270 -0.000002523 0.000000874 35 1 -0.000000157 0.000002073 -0.000002437 36 1 -0.000000089 0.000001576 -0.000002915 37 1 0.000000069 0.000000719 -0.000004094 38 1 -0.000000259 0.000001508 0.000001847 39 1 -0.000000378 0.000002946 0.000000660 40 1 0.000000204 -0.000001456 -0.000000823 41 1 -0.000000453 0.000003563 0.000000547 42 1 0.000000206 -0.000003062 0.000003490 43 1 0.000000536 -0.000003810 -0.000002037 44 1 -0.000000381 0.000001175 0.000006105 45 1 0.000000354 -0.000002656 -0.000001636 46 1 -0.000000210 0.000001935 -0.000000655 47 1 0.000000212 -0.000001332 -0.000001118 48 1 -0.000000373 0.000003271 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000027 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.32D-11 DEPred=-1.07D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.70913637D-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: 0.70078 0.29922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 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1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 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D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 1.01962 D60 -3.11780 -0.00000 -0.00000 0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 -0.00000 0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 D64 -1.24511 0.00000 -0.00000 -0.00000 -0.00000 -1.24512 D65 -2.17215 0.00000 -0.00000 -0.00000 -0.00000 -2.17215 D66 0.93812 -0.00000 -0.00000 -0.00000 -0.00000 0.93811 D67 -0.10991 0.00000 -0.00000 -0.00000 -0.00000 -0.10992 D68 3.00035 -0.00000 -0.00000 -0.00000 -0.00000 3.00035 D69 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D70 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 -0.00000 0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D89 -3.11767 0.00000 0.00001 0.00000 0.00001 -3.11766 D90 0.02428 0.00000 0.00001 0.00000 0.00001 0.02429 D91 0.02306 0.00000 0.00001 0.00000 0.00001 0.02307 D92 -3.11818 0.00000 0.00001 0.00000 0.00001 -3.11817 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.009264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714660 2.562760 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112137 -1.438039 4 8 0 -0.873534 0.290060 -1.258577 5 7 0 -2.130556 2.040723 0.730548 6 7 0 1.550235 -1.017781 0.229943 7 7 0 -1.823201 2.743064 -0.382394 8 7 0 -3.484584 3.761605 0.750833 9 7 0 8.660754 0.930116 -1.670611 10 6 0 -1.561270 -0.209894 -0.138841 11 6 0 -0.886741 -1.562346 0.256228 12 6 0 -1.438030 0.801601 1.025503 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513837 -0.940637 15 6 0 0.478390 -1.383427 0.866273 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519361 -0.242654 -1.770086 18 6 0 2.652131 -0.968642 1.055301 19 6 0 -5.304182 -1.134731 0.170913 20 6 0 -4.851015 -0.456753 -2.113540 21 6 0 -3.121978 2.659732 1.390055 22 6 0 2.404191 -1.316167 2.361076 23 6 0 -5.722440 -0.899767 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326748 26 6 0 5.113888 -0.523086 1.273425 27 6 0 4.033623 -0.211633 -0.863692 28 6 0 6.325803 -0.139701 0.723532 29 6 0 5.240592 0.173383 -1.425477 30 6 0 6.396679 0.211795 -0.633151 31 6 0 7.644515 0.607686 -1.204991 32 1 0 -1.527091 -2.012022 1.021020 33 1 0 -0.380020 1.026587 1.182309 34 1 0 -1.859194 0.401376 1.947537 35 1 0 -0.152173 -2.100697 -1.710641 36 1 0 -1.796858 -2.678084 -1.370171 37 1 0 -0.403984 -3.479850 -0.623410 38 1 0 -1.072145 1.245337 -1.315326 39 1 0 -2.815607 0.095423 -2.522216 40 1 0 -5.989094 -1.482408 0.935021 41 1 0 -5.210900 -0.286367 -3.121927 42 1 0 -3.535385 2.283106 2.315324 43 1 0 3.087303 -1.361155 3.197150 44 1 0 -2.679784 4.528952 -1.089791 45 1 0 5.081123 -0.792700 2.323748 46 1 0 3.135068 -0.242885 -1.469301 47 1 0 7.219533 -0.111079 1.337587 48 1 0 5.294168 0.445137 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811785 7 N 5.930784 4.755722 6.548570 2.772507 1.351440 8 N 7.156589 5.002025 6.401230 4.786119 2.189804 9 N 9.352697 12.862538 15.805355 9.564627 11.110868 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420109 2.919233 14 C 3.916138 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660021 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843694 6.111037 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140558 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200955 6.618806 25 C 7.072917 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717202 12.437719 6.551448 7.703882 27 C 4.977163 8.087449 11.095527 4.948517 6.753651 28 C 6.077531 9.996664 13.545174 7.479566 8.732944 29 C 6.294672 9.450577 12.318237 6.117516 7.903747 30 C 6.767082 10.331818 13.496289 7.297485 8.827139 31 C 8.191656 11.723315 14.757303 8.524138 10.067369 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198535 36 H 4.784364 3.888793 5.444041 3.110444 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208332 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938210 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475088 6.139298 4.881645 2.131621 43 H 2.446120 6.819319 11.113511 6.186133 6.699474 44 H 8.006083 6.396809 7.120197 4.610774 3.131544 45 H 4.433168 8.677567 12.667181 7.033020 7.910429 46 H 4.909700 7.483629 10.182664 4.049361 6.146625 47 H 6.775565 10.845076 14.532604 8.508743 9.613683 48 H 7.118542 9.938481 12.445921 6.288306 8.242817 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613533 10.717257 12.703934 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587868 2.428952 3.609079 10.453276 1.547258 13 C 4.676124 3.424843 4.416669 11.841366 1.535096 14 C 3.026078 5.383558 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317747 4.702917 12.939638 2.577686 17 C 5.504701 3.703668 4.731842 12.236849 2.548755 18 C 1.377609 5.989351 7.754174 6.865815 4.444595 19 C 6.855669 5.240293 5.255602 14.236370 3.867901 20 C 6.839786 4.733219 5.278856 13.589978 3.844841 21 C 6.058014 2.198941 1.324467 12.296016 3.606673 22 C 2.315168 6.471076 7.940675 7.774630 4.816462 23 C 7.399787 5.388332 5.502384 14.509181 4.332998 24 C 2.454815 6.710204 8.605057 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752164 4.127460 26 C 3.746092 7.844277 9.621092 4.833156 6.830104 27 C 2.830747 6.577558 8.655446 4.833741 5.641652 28 C 4.880646 8.714337 10.557681 3.511186 7.934390 29 C 4.216399 7.588705 9.681960 3.511445 6.933084 30 C 5.073935 8.604454 10.590369 2.591977 7.984430 31 C 6.468496 9.740337 11.731552 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968557 2.734476 4.159905 9.480720 2.160943 34 H 4.072879 3.303541 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178468 9.319609 2.833946 36 H 4.064481 5.510467 6.986893 11.066663 2.768327 37 H 3.257141 6.387248 7.988574 10.134787 3.502390 38 H 3.792946 1.917716 4.052219 9.744481 1.934181 39 H 5.279600 3.545943 4.959967 11.538145 2.710545 40 H 7.586467 6.078228 5.814307 15.074071 4.730549 41 H 7.581751 5.306506 5.862126 14.000319 4.714281 42 H 6.411568 3.228129 2.153178 12.902095 4.016853 43 H 3.359286 7.332857 8.684287 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912043 4.961052 45 H 4.111186 8.215505 9.827874 5.633539 7.108122 46 H 2.449407 5.889116 8.048896 5.652403 4.881271 47 H 5.847215 9.637194 11.398249 3.494347 8.904611 48 H 4.844644 7.766199 9.923079 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439129 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583223 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689087 8.337988 6.625886 4.732209 27 C 5.223852 5.876621 7.086700 5.359252 4.123780 28 C 7.366348 7.826515 9.445899 7.697994 5.979922 29 C 6.586737 7.141845 8.356893 6.633962 5.509478 30 C 7.548959 8.030048 9.459899 7.706661 6.310242 31 C 8.923371 9.354428 10.760410 9.011868 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943550 6.408207 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835685 8.595082 6.947583 4.863984 46 H 4.570928 5.313024 6.256322 4.578590 3.716676 47 H 8.305853 8.711129 10.422622 8.681132 6.876337 48 H 7.049106 7.595972 8.616034 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309089 6.827701 4.543817 4.997723 22 C 6.662663 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250696 5.585238 5.076680 26 C 9.127136 9.158307 2.511244 10.494086 10.524981 27 C 8.141434 7.607238 2.482764 9.440186 8.975466 28 C 10.326676 10.156573 3.780619 11.685548 11.535630 29 C 9.462903 8.776594 3.762792 10.744853 10.134645 30 C 10.483252 9.991346 4.273867 11.805499 11.364380 31 C 11.829931 11.210466 5.702423 13.137652 12.573654 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848998 37 H 4.528225 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715126 4.803154 7.102597 4.405537 5.371457 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892434 7.953256 6.368214 5.533495 45 H 9.240334 9.540983 2.745890 10.611609 10.883463 46 H 7.391799 6.661223 2.670874 8.643300 8.014880 47 H 11.250936 11.180285 4.655777 12.619526 12.558977 48 H 9.811074 8.868336 4.630101 11.037147 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078012 8.854796 0.000000 24 C 7.823426 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946840 0.000000 26 C 8.830256 3.025628 11.106183 1.403779 9.024808 27 C 8.032853 3.778118 9.783943 1.403216 7.807794 28 C 9.876317 4.409611 12.213751 2.425955 9.857745 29 C 9.167427 4.960032 11.019377 2.426836 8.751942 30 C 10.034470 5.219198 12.180152 2.803776 9.737848 31 C 11.263327 6.624126 13.451894 4.232350 10.817655 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663791 3.871283 34 H 2.646806 4.614912 5.108097 6.065308 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009708 4.634062 5.932964 5.355653 7.593195 38 H 3.677148 5.671168 5.124533 5.635071 3.138957 39 H 4.687794 7.285974 3.372928 7.434838 4.276838 40 H 5.058135 8.515192 2.162733 9.989963 6.336341 41 H 5.779367 9.439991 2.145523 9.850647 5.539569 42 H 1.081145 6.945172 5.175748 8.213066 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471493 44 H 3.136743 8.480607 6.223377 8.508398 1.081491 45 H 8.948851 2.727889 11.342886 2.165832 9.369456 46 H 7.466708 4.044491 8.888288 2.147339 7.141184 47 H 10.706399 5.068263 13.198815 3.408811 10.746619 48 H 9.522072 5.902193 11.179452 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709012 5.019916 6.821933 6.254581 7.062821 34 H 7.066324 6.557749 8.293680 7.863597 8.651897 35 H 6.254991 4.669772 7.192696 5.859579 7.028234 36 H 7.706558 6.350938 8.763824 7.593394 8.719441 37 H 6.541204 5.516460 7.632881 6.771311 7.738046 38 H 6.935125 5.328752 7.797750 6.404051 7.570793 39 H 8.812851 7.053859 9.703378 8.130882 9.404697 40 H 11.149485 10.261826 12.389684 11.593939 12.599081 41 H 11.223922 9.516639 12.161603 10.598255 11.881838 42 H 9.152606 8.580195 10.278464 9.770480 10.565497 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583799 8.221562 10.304613 9.045220 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015063 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045691 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438280 41 H 13.028265 5.806233 6.602098 6.116077 5.556460 42 H 11.840178 4.914936 3.580348 2.546722 6.846331 43 H 6.635010 5.143131 4.667250 5.397766 5.926849 44 H 11.044490 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844876 5.868286 7.052329 6.736063 46 H 4.596569 5.573802 4.582406 6.085434 3.783604 47 H 2.676179 8.956407 7.685805 9.113612 8.221455 48 H 2.676178 8.048917 6.775392 8.409871 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712108 2.412166 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420183 7.187037 4.508452 5.357783 4.701597 43 H 6.815405 5.592373 6.667627 8.347281 9.354833 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031584 6.781808 7.433651 9.307549 11.178281 46 H 5.501265 4.870150 4.465328 6.052571 9.516696 47 H 9.757908 8.562251 8.810774 10.753825 13.285722 48 H 7.826650 7.162442 6.520252 8.117452 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485517 7.610404 0.000000 44 H 5.807188 4.167815 9.291421 0.000000 45 H 11.654934 9.149036 2.249731 10.010190 0.000000 46 H 8.508128 8.074587 4.798810 7.531730 4.298448 47 H 13.207333 11.061480 4.700637 11.199041 2.451514 48 H 10.550396 10.211781 6.348173 9.065239 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114643839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2259 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000548 -0.000003117 -0.000002164 2 9 0.000000306 -0.000002322 -0.000000752 3 9 -0.000000141 0.000001419 -0.000000201 4 8 -0.000000233 0.000001496 0.000000581 5 7 0.000000323 -0.000001009 0.000002537 6 7 0.000000085 -0.000000184 -0.000001490 7 7 -0.000000404 0.000000304 0.000004009 8 7 -0.000000146 -0.000000823 0.000005103 9 7 -0.000000258 0.000002457 -0.000000034 10 6 0.000000016 0.000000103 0.000000148 11 6 0.000000107 -0.000000365 -0.000001696 12 6 0.000000035 -0.000001272 0.000001358 13 6 -0.000000019 0.000000414 -0.000000049 14 6 -0.000000022 0.000001082 -0.000002857 15 6 0.000000077 -0.000001134 -0.000001557 16 6 0.000000108 -0.000000797 -0.000000360 17 6 -0.000000278 0.000001983 0.000000309 18 6 0.000000259 -0.000001235 -0.000001243 19 6 0.000000045 -0.000000484 -0.000000503 20 6 -0.000000282 0.000002342 0.000000293 21 6 0.000000111 -0.000002007 0.000003953 22 6 0.000000376 -0.000002827 -0.000001886 23 6 -0.000000137 0.000001109 -0.000000177 24 6 0.000000119 -0.000000455 -0.000001111 25 6 -0.000000112 0.000000076 0.000005161 26 6 0.000000320 -0.000001316 -0.000001318 27 6 -0.000000144 0.000001225 -0.000000791 28 6 0.000000081 -0.000000589 -0.000001092 29 6 -0.000000094 0.000001993 -0.000000446 30 6 -0.000000017 0.000001056 -0.000000486 31 6 -0.000000398 0.000001756 -0.000000210 32 1 0.000000246 -0.000001355 -0.000002132 33 1 0.000000106 -0.000001510 0.000001433 34 1 0.000000273 -0.000002516 0.000000893 35 1 -0.000000148 0.000002078 -0.000002454 36 1 -0.000000088 0.000001576 -0.000002913 37 1 0.000000071 0.000000719 -0.000004100 38 1 -0.000000242 0.000001532 0.000001791 39 1 -0.000000378 0.000002936 0.000000653 40 1 0.000000207 -0.000001453 -0.000000812 41 1 -0.000000447 0.000003565 0.000000543 42 1 0.000000176 -0.000003064 0.000003571 43 1 0.000000513 -0.000003809 -0.000002061 44 1 -0.000000399 0.000001201 0.000006089 45 1 0.000000360 -0.000002635 -0.000001615 46 1 -0.000000232 0.000001917 -0.000000673 47 1 0.000000155 -0.000001319 -0.000001109 48 1 -0.000000404 0.000003256 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 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 0.000000043 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= -8.19D-12 DEPred=-2.01D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.83233213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48916 0.51084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 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2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.267493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714678 2.562755 2 9 0 -3.569174 -1.142506 1.732028 3 9 0 -7.010383 -1.112128 -1.438028 4 8 0 -0.873535 0.290052 -1.258584 5 7 0 -2.130547 2.040721 0.730542 6 7 0 1.550233 -1.017785 0.229942 7 7 0 -1.823194 2.743059 -0.382403 8 7 0 -3.484567 3.761610 0.750830 9 7 0 8.660746 0.930141 -1.670601 10 6 0 -1.561269 -0.209898 -0.138845 11 6 0 -0.886743 -1.562352 0.256224 12 6 0 -1.438023 0.801598 1.025498 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805339 -2.513843 -0.940640 15 6 0 0.478388 -1.383435 0.866270 16 6 0 -3.968977 -0.907367 0.461948 17 6 0 -3.519364 -0.242656 -1.770085 18 6 0 2.652129 -0.968649 1.055300 19 6 0 -5.304183 -1.134724 0.170920 20 6 0 -4.851020 -0.456753 -2.113536 21 6 0 -3.121962 2.659737 1.390053 22 6 0 2.404189 -1.316182 2.361073 23 6 0 -5.722444 -0.899761 -1.130605 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665488 3.762672 -0.326755 26 6 0 5.113884 -0.523082 1.273428 27 6 0 4.033620 -0.211633 -0.863691 28 6 0 6.325798 -0.139691 0.723537 29 6 0 5.240588 0.173390 -1.425473 30 6 0 6.396674 0.211807 -0.633145 31 6 0 7.644509 0.607705 -1.204983 32 1 0 -1.527093 -2.012026 1.021016 33 1 0 -0.380013 1.026581 1.182301 34 1 0 -1.859186 0.401375 1.947534 35 1 0 -0.152175 -2.100705 -1.710644 36 1 0 -1.796862 -2.678087 -1.370174 37 1 0 -0.403990 -3.479857 -0.623413 38 1 0 -1.072144 1.245329 -1.315334 39 1 0 -2.815611 0.095416 -2.522217 40 1 0 -5.989094 -1.482396 0.935031 41 1 0 -5.210907 -0.286368 -3.121922 42 1 0 -3.535366 2.283115 2.315325 43 1 0 3.087302 -1.361174 3.197147 44 1 0 -2.679773 4.528949 -1.089800 45 1 0 5.081118 -0.792696 2.323751 46 1 0 3.135066 -0.242888 -1.469301 47 1 0 7.219526 -0.111064 1.337593 48 1 0 5.294164 0.445145 -2.474385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611098 4.273458 6.297556 0.000000 5 N 5.076029 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130622 4.811777 7 N 5.930792 4.755720 6.548567 2.772506 1.351440 8 N 7.156595 5.002026 6.401234 4.786120 2.189804 9 N 9.352697 12.862531 15.805355 9.564622 11.110845 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672698 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916135 4.081972 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260415 9.980051 4.400988 5.660015 19 C 6.536683 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959383 3.843696 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641459 11.141177 5.200954 6.618794 25 C 7.072925 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717195 12.437717 6.551447 7.703868 27 C 4.977163 8.087444 11.095529 4.948515 6.753638 28 C 6.077531 9.996657 13.545173 7.479564 8.732926 29 C 6.294672 9.450572 12.318239 6.117513 7.903731 30 C 6.767082 10.331812 13.496289 7.297482 8.827121 31 C 8.191656 11.723308 14.757303 8.524134 10.067349 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271149 3.895880 7.443252 2.596913 2.072905 34 H 3.416392 2.313886 6.347247 3.356052 2.059650 35 H 4.384922 4.944291 6.934451 2.537801 5.198534 36 H 4.784361 3.888799 5.444045 3.110440 5.176052 37 H 3.821338 4.585815 7.064996 3.851770 5.940621 38 H 5.208340 4.606878 6.390253 0.977354 2.436898 39 H 6.469736 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866905 3.475091 6.139306 4.881646 2.131622 43 H 2.446120 6.819315 11.113510 6.186138 6.699475 44 H 8.006091 6.396807 7.120196 4.610773 3.131544 45 H 4.433169 8.677561 12.667179 7.033020 7.910416 46 H 4.909700 7.483626 10.182666 4.049360 6.146614 47 H 6.775565 10.845068 14.532602 8.508741 9.613665 48 H 7.118542 9.938476 12.445924 6.288302 8.242800 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961548 2.254290 0.000000 9 N 7.613533 10.717236 12.703904 0.000000 10 C 3.235758 2.974539 4.501497 10.398826 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587860 2.428952 3.609079 10.453259 1.547258 13 C 4.676123 3.424842 4.416672 11.841362 1.535096 14 C 3.026082 5.383556 7.029981 10.099537 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317745 4.702920 12.939633 2.577687 17 C 5.504702 3.703667 4.731846 12.236848 2.548755 18 C 1.377609 5.989348 7.754166 6.865815 4.444594 19 C 6.855668 5.240291 5.255605 14.236367 3.867901 20 C 6.839787 4.733217 5.278861 13.589978 3.844841 21 C 6.058006 2.198941 1.324467 12.295988 3.606674 22 C 2.315168 6.471080 7.940674 7.774630 4.816463 23 C 7.399787 5.388329 5.502388 14.509180 4.332998 24 C 2.454815 6.710195 8.605043 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752137 4.127460 26 C 3.746092 7.844266 9.621073 4.833156 6.830100 27 C 2.830747 6.577546 8.655430 4.833741 5.641648 28 C 4.880646 8.714323 10.557658 3.511186 7.934385 29 C 4.216399 7.588690 9.681940 3.511444 6.933079 30 C 5.073934 8.604438 10.590345 2.591976 7.984425 31 C 6.468495 9.740318 11.731524 1.163402 9.303305 32 H 3.329302 4.966698 6.102424 10.940440 2.143387 33 H 2.968546 2.734478 4.159905 9.480701 2.160943 34 H 4.072871 3.303541 3.919839 11.137301 2.194398 35 H 2.799425 5.293258 7.178469 9.319615 2.833946 36 H 4.064483 5.510464 6.986896 11.066668 2.768327 37 H 3.257146 6.387246 7.988576 10.134798 3.502390 38 H 3.792944 1.917715 4.052220 9.744471 1.934181 39 H 5.279601 3.545943 4.959972 11.538145 2.710545 40 H 7.586466 6.078226 5.814309 15.074067 4.730549 41 H 7.581752 5.306504 5.862131 14.000321 4.714281 42 H 6.411559 3.228129 2.153178 12.902066 4.016855 43 H 3.359285 7.332863 8.684287 7.746508 5.836393 44 H 7.099361 2.103221 2.150446 11.912016 4.961052 45 H 4.111187 8.215496 9.827856 5.633539 7.108118 46 H 2.449406 5.889107 8.048884 5.652403 4.881268 47 H 5.847215 9.637178 11.398224 3.494347 8.904606 48 H 4.844644 7.766183 9.923058 3.495020 7.271919 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583213 7.054536 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575077 6.147331 26 C 6.174327 6.689076 8.337985 6.625891 4.732209 27 C 5.223852 5.876610 7.086698 5.359256 4.123780 28 C 7.366349 7.826501 9.445895 7.697999 5.979922 29 C 6.586737 7.141831 8.356891 6.633967 5.509477 30 C 7.548959 8.030033 9.459896 7.706667 6.310242 31 C 8.923371 9.354413 10.760406 9.011874 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768104 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408210 5.626151 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490815 4.462014 5.036970 7.289490 6.982584 45 H 6.362579 6.835674 8.595079 6.947588 4.863985 46 H 4.570927 5.313015 6.256321 4.578593 3.716676 47 H 8.305853 8.711115 10.422617 8.681138 6.876337 48 H 7.049106 7.595959 8.616032 6.950678 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781937 4.309094 6.827692 4.543821 4.997728 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276027 9.177970 25 C 4.912270 4.342230 7.250691 5.585238 5.076680 26 C 9.127131 9.158306 2.511244 10.494082 10.524981 27 C 8.141432 7.607238 2.482764 9.440185 8.975468 28 C 10.326671 10.156572 3.780619 11.685544 11.535630 29 C 9.462900 8.776595 3.762793 10.744852 10.134647 30 C 10.483248 9.991345 4.273867 11.805496 11.364381 31 C 11.829926 11.210465 5.702423 13.137648 12.573654 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631936 5.471890 5.749149 34 H 2.893265 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846276 4.098307 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130163 3.848999 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102586 4.405543 5.371465 43 H 7.581445 8.341013 2.220576 8.923360 9.593658 44 H 5.798577 4.892435 7.953252 6.368212 5.533495 45 H 9.240329 9.540982 2.745891 10.611605 10.883462 46 H 7.391798 6.661225 2.670874 8.643300 8.014883 47 H 11.250931 11.180283 4.655777 12.619521 12.558976 48 H 9.811071 8.868336 4.630101 11.037146 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078017 8.854795 0.000000 24 C 7.823411 2.538618 9.812041 0.000000 25 C 2.090996 7.662950 5.632889 7.946829 0.000000 26 C 8.830238 3.025628 11.106181 1.403779 9.024793 27 C 8.032838 3.778118 9.783944 1.403216 7.807781 28 C 9.876295 4.409611 12.213750 2.425955 9.857726 29 C 9.167408 4.960032 11.019378 2.426837 8.751923 30 C 10.034447 5.219198 12.180151 2.803776 9.737828 31 C 11.263301 6.624126 13.451893 4.232350 10.817631 32 H 4.950269 4.211287 4.844334 5.688427 6.038176 33 H 3.198225 3.824895 6.132038 4.663779 3.871284 34 H 2.646806 4.614910 5.108097 6.065297 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527716 36 H 6.153626 5.781508 4.316252 6.398549 6.582296 37 H 7.009710 4.634061 5.932966 5.355660 7.593195 38 H 3.677149 5.671173 5.124531 5.635068 3.138957 39 H 4.687799 7.285976 3.372928 7.434840 4.276840 40 H 5.058138 8.515189 2.162733 9.989961 6.336340 41 H 5.779372 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945168 5.175756 8.213050 3.150613 43 H 7.615003 1.080595 9.826187 2.948847 8.471497 44 H 3.136743 8.480610 6.223376 8.508388 1.081491 45 H 8.948833 2.727889 11.342883 2.165832 9.369443 46 H 7.466696 4.044491 8.888290 2.147339 7.141173 47 H 10.706375 5.068263 13.198812 3.408811 10.746599 48 H 9.522053 5.902193 11.179453 3.409985 8.886752 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019901 6.821917 6.254565 7.062803 34 H 7.066311 6.557738 8.293665 7.863584 8.651883 35 H 6.254995 4.669776 7.192701 5.859584 7.028239 36 H 7.706562 6.350941 8.763828 7.593398 8.719446 37 H 6.541213 5.516467 7.632891 6.771320 7.738056 38 H 6.935122 5.328747 7.797745 6.404044 7.570786 39 H 8.812851 7.053861 9.703378 8.130884 9.404697 40 H 11.149481 10.261825 12.389679 11.593937 12.599078 41 H 11.223923 9.516642 12.161604 10.598258 11.881840 42 H 9.152585 8.580178 10.278440 9.770460 10.565473 43 H 2.917212 4.325201 4.254248 5.325424 5.300694 44 H 9.583786 8.221550 10.304596 9.045203 10.061219 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382573 3.251913 0.000000 34 H 10.015047 2.606382 1.778881 0.000000 35 H 8.269188 3.059450 4.266258 4.749374 0.000000 36 H 9.998161 2.496839 4.716689 4.527048 1.776031 37 H 9.045702 2.473871 4.854808 4.877636 1.774132 38 H 8.740640 4.034336 2.600976 3.460924 3.492643 39 H 10.555172 4.319270 4.530194 4.581161 3.546193 40 H 13.957913 4.494147 6.149626 4.650795 6.438286 41 H 13.028267 5.806231 6.602098 6.116077 5.556464 42 H 11.840151 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667253 5.397764 5.926848 44 H 11.044466 6.969115 4.766332 5.189954 7.122254 45 H 4.580836 6.844877 5.868273 7.052317 6.736067 46 H 4.596569 5.573802 4.582393 6.085425 3.783607 47 H 2.676179 8.956407 7.685789 9.113597 8.221460 48 H 2.676178 8.048918 6.775375 8.409858 6.060302 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712107 2.412165 0.000000 40 H 4.931375 6.132861 6.056486 4.951066 0.000000 41 H 4.521575 6.288670 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357788 4.701603 43 H 6.815404 5.592371 6.667633 8.347284 9.354829 44 H 7.266327 8.338925 3.662990 4.661168 7.154566 45 H 8.031588 6.781816 7.433649 9.307550 11.178275 46 H 5.501267 4.870156 4.465324 6.052573 9.516696 47 H 9.757914 8.562261 8.810768 10.753825 13.285717 48 H 7.826654 7.162451 6.520244 8.117453 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610400 0.000000 44 H 5.807188 4.167815 9.291427 0.000000 45 H 11.654935 9.149016 2.249731 10.010178 0.000000 46 H 8.508132 8.074575 4.798810 7.531720 4.298448 47 H 13.207334 11.061454 4.700638 11.199021 2.451514 48 H 10.550400 10.211761 6.348173 9.065220 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3116755004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2809 2585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2882 1265. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000402 -0.000003152 -0.000002068 2 9 0.000000305 -0.000002325 -0.000000771 3 9 -0.000000172 0.000001409 -0.000000220 4 8 -0.000000209 0.000001468 0.000000616 5 7 -0.000000173 -0.000000963 0.000003094 6 7 0.000000076 -0.000000247 -0.000001324 7 7 -0.000000077 0.000000345 0.000003661 8 7 -0.000000030 -0.000001303 0.000005364 9 7 -0.000000316 0.000002427 -0.000000016 10 6 -0.000000027 0.000000059 0.000000047 11 6 0.000000127 -0.000000410 -0.000001651 12 6 0.000000136 -0.000001390 0.000001302 13 6 -0.000000071 0.000000416 0.000000040 14 6 -0.000000024 0.000001107 -0.000002853 15 6 0.000000245 -0.000001046 -0.000001697 16 6 0.000000121 -0.000000763 -0.000000456 17 6 -0.000000231 0.000001983 0.000000367 18 6 0.000000186 -0.000001170 -0.000001591 19 6 0.000000103 -0.000000485 -0.000000483 20 6 -0.000000284 0.000002353 0.000000258 21 6 0.000000057 -0.000001845 0.000003865 22 6 0.000000415 -0.000002813 -0.000001843 23 6 -0.000000136 0.000001086 -0.000000110 24 6 0.000000083 -0.000000425 -0.000001226 25 6 -0.000000263 0.000000366 0.000005089 26 6 0.000000145 -0.000001370 -0.000001258 27 6 -0.000000110 0.000001214 -0.000000684 28 6 0.000000147 -0.000000629 -0.000000925 29 6 -0.000000316 0.000001963 -0.000000470 30 6 -0.000000185 0.000001041 -0.000000605 31 6 -0.000000067 0.000001861 -0.000000330 32 1 0.000000244 -0.000001344 -0.000002136 33 1 0.000000143 -0.000001487 0.000001438 34 1 0.000000268 -0.000002500 0.000000876 35 1 -0.000000161 0.000002066 -0.000002439 36 1 -0.000000072 0.000001576 -0.000002907 37 1 0.000000068 0.000000726 -0.000004102 38 1 -0.000000259 0.000001550 0.000001806 39 1 -0.000000377 0.000002950 0.000000647 40 1 0.000000207 -0.000001457 -0.000000825 41 1 -0.000000456 0.000003569 0.000000530 42 1 0.000000282 -0.000003006 0.000003338 43 1 0.000000570 -0.000003808 -0.000001987 44 1 -0.000000366 0.000001184 0.000006077 45 1 0.000000368 -0.000002651 -0.000001612 46 1 -0.000000180 0.000001935 -0.000000637 47 1 0.000000240 -0.000001330 -0.000001081 48 1 -0.000000374 0.000003265 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 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= 1.09D-11 DEPred=-3.27D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.48304451D-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= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 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-0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.161399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714662 2.562761 2 9 0 -3.569176 -1.142508 1.732026 3 9 0 -7.010378 -1.112137 -1.438036 4 8 0 -0.873534 0.290057 -1.258579 5 7 0 -2.130554 2.040723 0.730544 6 7 0 1.550234 -1.017782 0.229944 7 7 0 -1.823200 2.743063 -0.382399 8 7 0 -3.484580 3.761607 0.750828 9 7 0 8.660751 0.930124 -1.670610 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562347 0.256229 12 6 0 -1.438028 0.801602 1.025501 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513839 -0.940634 15 6 0 0.478389 -1.383428 0.866274 16 6 0 -3.968976 -0.907370 0.461946 17 6 0 -3.519361 -0.242656 -1.770086 18 6 0 2.652131 -0.968643 1.055302 19 6 0 -5.304182 -1.134729 0.170915 20 6 0 -4.851016 -0.456756 -2.113540 21 6 0 -3.121974 2.659735 1.390052 22 6 0 2.404191 -1.316169 2.361077 23 6 0 -5.722441 -0.899767 -1.130610 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665496 3.762673 -0.326753 26 6 0 5.113890 -0.523097 1.273423 27 6 0 4.033619 -0.211621 -0.863688 28 6 0 6.325804 -0.139710 0.723530 29 6 0 5.240588 0.173397 -1.425473 30 6 0 6.396677 0.211799 -0.633150 31 6 0 7.644513 0.607692 -1.204989 32 1 0 -1.527091 -2.012021 1.021021 33 1 0 -0.380019 1.026587 1.182306 34 1 0 -1.859192 0.401378 1.947536 35 1 0 -0.152173 -2.100701 -1.710639 36 1 0 -1.796859 -2.678086 -1.370168 37 1 0 -0.403985 -3.479853 -0.623407 38 1 0 -1.072145 1.245333 -1.315329 39 1 0 -2.815607 0.095418 -2.522217 40 1 0 -5.989094 -1.482404 0.935024 41 1 0 -5.210901 -0.286371 -3.121926 42 1 0 -3.535381 2.283111 2.315322 43 1 0 3.087303 -1.361156 3.197151 44 1 0 -2.679781 4.528950 -1.089798 45 1 0 5.081127 -0.792722 2.323744 46 1 0 3.135063 -0.242865 -1.469295 47 1 0 7.219536 -0.111096 1.337583 48 1 0 5.294162 0.445160 -2.474382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811783 7 N 5.930787 4.755721 6.548569 2.772507 1.351440 8 N 7.156591 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862536 15.805354 9.564625 11.110861 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959380 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872927 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141176 5.200954 6.618803 25 C 7.072920 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717202 12.437719 6.551450 7.703886 27 C 4.977163 8.087446 11.095525 4.948512 6.753641 28 C 6.077531 9.996664 13.545174 7.479568 8.732945 29 C 6.294672 9.450574 12.318236 6.117512 7.903736 30 C 6.767082 10.331817 13.496288 7.297483 8.827135 31 C 8.191656 11.723313 14.757302 8.524136 10.067364 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271144 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934447 2.537803 5.198535 36 H 4.784363 3.888794 5.444041 3.110443 5.176051 37 H 3.821342 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390253 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866903 3.475088 6.139301 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186135 6.699475 44 H 8.006086 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677570 12.667182 7.033024 7.910438 46 H 4.909700 7.483624 10.182661 4.049353 6.146608 47 H 6.775565 10.845077 14.532605 8.508746 9.613688 48 H 7.118542 9.938476 12.445919 6.288299 8.242802 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613533 10.717250 12.703926 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453271 1.547258 13 C 4.676124 3.424843 4.416670 11.841364 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939636 2.577686 17 C 5.504701 3.703668 4.731843 12.236847 2.548755 18 C 1.377609 5.989351 7.754173 6.865815 4.444595 19 C 6.855668 5.240293 5.255603 14.236368 3.867901 20 C 6.839786 4.733218 5.278857 13.589976 3.844840 21 C 6.058012 2.198941 1.324467 12.296008 3.606673 22 C 2.315168 6.471078 7.940676 7.774630 4.816463 23 C 7.399787 5.388331 5.502385 14.509180 4.332998 24 C 2.454814 6.710203 8.605054 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752156 4.127460 26 C 3.746092 7.844282 9.621096 4.833156 6.830106 27 C 2.830747 6.577547 8.655433 4.833741 5.641648 28 C 4.880646 8.714340 10.557683 3.511186 7.934390 29 C 4.216399 7.588694 9.681947 3.511445 6.933080 30 C 5.073934 8.604450 10.590363 2.591977 7.984428 31 C 6.468495 9.740331 11.731544 1.163402 9.303309 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968554 2.734477 4.159905 9.480715 2.160943 34 H 4.072877 3.303540 3.919839 11.137314 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986893 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134790 3.502390 38 H 3.792945 1.917716 4.052220 9.744478 1.934181 39 H 5.279600 3.545943 4.959968 11.538143 2.710545 40 H 7.586467 6.078227 5.814308 15.074069 4.730549 41 H 7.581751 5.306505 5.862127 14.000318 4.714281 42 H 6.411566 3.228129 2.153178 12.902087 4.016853 43 H 3.359286 7.332859 8.684288 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912034 4.961052 45 H 4.111186 8.215516 9.827884 5.633539 7.108125 46 H 2.449407 5.889098 8.048877 5.652403 4.881264 47 H 5.847215 9.637200 11.398255 3.494347 8.904613 48 H 4.844644 7.766182 9.923059 3.495020 7.271918 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532363 24 C 4.942829 5.583221 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174326 6.689090 8.337989 6.625884 4.732209 27 C 5.223852 5.876613 7.086697 5.359255 4.123780 28 C 7.366348 7.826516 9.445900 7.697993 5.979922 29 C 6.586736 7.141836 8.356890 6.633966 5.509477 30 C 7.548959 8.030044 9.459898 7.706663 6.310242 31 C 8.923370 9.354424 10.760408 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835692 8.595085 6.947579 4.863984 46 H 4.570928 5.313011 6.256317 4.578597 3.716676 47 H 8.305853 8.711132 10.422623 8.681130 6.876337 48 H 7.049106 7.595960 8.616029 6.950679 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827699 4.543818 4.997725 22 C 6.662663 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809783 1.470284 9.276028 9.177969 25 C 4.912271 4.342229 7.250696 5.585238 5.076680 26 C 9.127137 9.158308 2.511244 10.494086 10.524983 27 C 8.141432 7.607235 2.482764 9.440184 8.975464 28 C 10.326676 10.156574 3.780619 11.685548 11.535631 29 C 9.462900 8.776592 3.762792 10.744851 10.134643 30 C 10.483251 9.991345 4.273867 11.805498 11.364379 31 C 11.829929 11.210464 5.702423 13.137650 12.573653 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098305 5.569250 4.994397 36 H 3.348160 3.009695 5.347767 4.130158 3.848997 37 H 4.528225 4.636796 4.296985 5.490217 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102595 4.405539 5.371459 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892435 7.953256 6.368214 5.533496 45 H 9.240336 9.540985 2.745890 10.611611 10.883465 46 H 7.391795 6.661218 2.670874 8.643296 8.014877 47 H 11.250938 11.180287 4.655777 12.619527 12.558978 48 H 9.811070 8.868331 4.630101 11.037144 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823423 2.538618 9.812041 0.000000 25 C 2.090996 7.662949 5.632890 7.946838 0.000000 26 C 8.830259 3.025628 11.106184 1.403779 9.024812 27 C 8.032842 3.778118 9.783941 1.403216 7.807782 28 C 9.876318 4.409611 12.213752 2.425955 9.857747 29 C 9.167415 4.960032 11.019375 2.426836 8.751929 30 C 10.034464 5.219198 12.180151 2.803776 9.737843 31 C 11.263320 6.624126 13.451893 4.232350 10.817648 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824896 6.132038 4.663789 3.871284 34 H 2.646806 4.614913 5.108097 6.065306 4.137732 35 H 6.410597 4.871279 5.727701 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634061 5.932964 5.355654 7.593195 38 H 3.677149 5.671170 5.124532 5.635070 3.138957 39 H 4.687796 7.285974 3.372928 7.434838 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945172 5.175751 8.213062 3.150613 43 H 7.615005 1.080595 9.826188 2.948847 8.471495 44 H 3.136743 8.480609 6.223377 8.508396 1.081491 45 H 8.948860 2.727889 11.342887 2.165832 9.369468 46 H 7.466691 4.044491 8.888284 2.147339 7.141164 47 H 10.706404 5.068263 13.198816 3.408811 10.746626 48 H 9.522055 5.902193 11.179449 3.409985 8.886752 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709015 5.019906 6.821934 6.254571 7.062816 34 H 7.066326 6.557742 8.293680 7.863590 8.651894 35 H 6.254989 4.669776 7.192695 5.859583 7.028235 36 H 7.706556 6.350941 8.763823 7.593397 8.719442 37 H 6.541201 5.516467 7.632880 6.771318 7.738049 38 H 6.935129 5.328745 7.797753 6.404044 7.570791 39 H 8.812852 7.053856 9.703379 8.130879 9.404696 40 H 11.149486 10.261824 12.389684 11.593937 12.599080 41 H 11.223923 9.516637 12.161604 10.598253 11.881837 42 H 9.152608 8.580184 10.278464 9.770469 10.565491 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583804 8.221550 10.304616 9.045207 10.061234 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382587 3.251911 0.000000 34 H 10.015059 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740646 4.034336 2.600975 3.460924 3.492644 39 H 10.555170 4.319272 4.530194 4.581160 3.546192 40 H 13.957915 4.494147 6.149626 4.650796 6.438281 41 H 13.028264 5.806233 6.602098 6.116077 5.556460 42 H 11.840171 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667251 5.397766 5.926849 44 H 11.044483 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868294 7.052335 6.736059 46 H 4.596569 5.573802 4.582390 6.085423 3.783612 47 H 2.676179 8.956406 7.685809 9.113615 8.221452 48 H 2.676178 8.048918 6.775378 8.409860 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187037 4.508452 5.357784 4.701599 43 H 6.815405 5.592372 6.667629 8.347282 9.354833 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031580 6.781801 7.433658 9.307552 11.178282 46 H 5.501271 4.870162 4.465315 6.052565 9.516693 47 H 9.757906 8.562247 8.810778 10.753827 13.285723 48 H 7.826655 7.162452 6.520241 8.117447 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610404 0.000000 44 H 5.807188 4.167815 9.291423 0.000000 45 H 11.654937 9.149045 2.249731 10.010202 0.000000 46 H 8.508125 8.074571 4.798810 7.531710 4.298448 47 H 13.207335 11.061484 4.700638 11.199048 2.451514 48 H 10.550393 10.211765 6.348172 9.065218 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115320529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3148 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000422 -0.000003167 -0.000002112 2 9 0.000000304 -0.000002317 -0.000000762 3 9 -0.000000191 0.000001415 -0.000000220 4 8 -0.000000183 0.000001480 0.000000587 5 7 -0.000000113 -0.000001072 0.000003183 6 7 0.000000036 -0.000000241 -0.000001275 7 7 -0.000000106 0.000000316 0.000003670 8 7 0.000000005 -0.000001205 0.000005322 9 7 -0.000000283 0.000002443 -0.000000030 10 6 -0.000000042 0.000000021 0.000000118 11 6 0.000000094 -0.000000347 -0.000001652 12 6 0.000000141 -0.000001393 0.000001310 13 6 -0.000000084 0.000000412 0.000000008 14 6 -0.000000018 0.000001105 -0.000002849 15 6 0.000000248 -0.000001055 -0.000001724 16 6 0.000000118 -0.000000770 -0.000000457 17 6 -0.000000205 0.000001980 0.000000393 18 6 0.000000185 -0.000001187 -0.000001585 19 6 0.000000097 -0.000000479 -0.000000481 20 6 -0.000000306 0.000002351 0.000000243 21 6 0.000000126 -0.000001826 0.000003713 22 6 0.000000442 -0.000002814 -0.000001826 23 6 -0.000000115 0.000001089 -0.000000099 24 6 0.000000091 -0.000000438 -0.000001209 25 6 -0.000000364 0.000000399 0.000005138 26 6 0.000000181 -0.000001357 -0.000001287 27 6 -0.000000082 0.000001227 -0.000000732 28 6 0.000000142 -0.000000598 -0.000001005 29 6 -0.000000237 0.000001955 -0.000000417 30 6 -0.000000106 0.000001073 -0.000000619 31 6 -0.000000260 0.000001797 -0.000000236 32 1 0.000000254 -0.000001349 -0.000002142 33 1 0.000000120 -0.000001488 0.000001431 34 1 0.000000279 -0.000002490 0.000000871 35 1 -0.000000159 0.000002065 -0.000002445 36 1 -0.000000076 0.000001572 -0.000002913 37 1 0.000000070 0.000000720 -0.000004109 38 1 -0.000000251 0.000001546 0.000001795 39 1 -0.000000384 0.000002940 0.000000636 40 1 0.000000204 -0.000001452 -0.000000824 41 1 -0.000000456 0.000003570 0.000000524 42 1 0.000000263 -0.000003024 0.000003411 43 1 0.000000551 -0.000003816 -0.000001985 44 1 -0.000000368 0.000001182 0.000006072 45 1 0.000000395 -0.000002628 -0.000001589 46 1 -0.000000195 0.000001913 -0.000000641 47 1 0.000000197 -0.000001314 -0.000001083 48 1 -0.000000382 0.000003257 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 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 0.000000029 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.46D-11 DEPred=-1.16D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.38247336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08928 0.91072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 -0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 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1.06214 0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92781 -0.00000 0.00000 -0.00001 -0.00000 1.92781 D64 -1.24511 0.00000 0.00000 -0.00001 -0.00000 -1.24512 D65 -2.17215 -0.00000 0.00000 -0.00001 -0.00000 -2.17215 D66 0.93811 0.00000 0.00000 -0.00001 -0.00000 0.93811 D67 -0.10991 -0.00000 0.00000 -0.00001 -0.00000 -0.10992 D68 3.00035 0.00000 0.00000 -0.00001 -0.00000 3.00035 D69 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13901 0.00000 -0.00000 0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00001 0.00000 -0.00001 -3.11766 D90 0.02430 -0.00000 -0.00001 0.00000 -0.00001 0.02429 D91 0.02308 -0.00000 -0.00001 0.00000 -0.00001 0.02306 D92 -3.11816 -0.00000 -0.00001 0.00000 -0.00001 -3.11818 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D103 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.710036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714661 2.562759 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112136 -1.438038 4 8 0 -0.873535 0.290060 -1.258578 5 7 0 -2.130556 2.040722 0.730548 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823202 2.743064 -0.382394 8 7 0 -3.484583 3.761605 0.750835 9 7 0 8.660754 0.930117 -1.670610 10 6 0 -1.561270 -0.209894 -0.138842 11 6 0 -0.886741 -1.562347 0.256226 12 6 0 -1.438029 0.801601 1.025503 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513836 -0.940638 15 6 0 0.478390 -1.383427 0.866272 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519361 -0.242653 -1.770086 18 6 0 2.652131 -0.968642 1.055300 19 6 0 -5.304182 -1.134731 0.170913 20 6 0 -4.851016 -0.456753 -2.113540 21 6 0 -3.121976 2.659732 1.390057 22 6 0 2.404190 -1.316168 2.361076 23 6 0 -5.722441 -0.899766 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665500 3.762674 -0.326746 26 6 0 5.113887 -0.523082 1.273426 27 6 0 4.033624 -0.211637 -0.863694 28 6 0 6.325802 -0.139697 0.723534 29 6 0 5.240593 0.173379 -1.425478 30 6 0 6.396679 0.211795 -0.633150 31 6 0 7.644516 0.607686 -1.204990 32 1 0 -1.527091 -2.012022 1.021018 33 1 0 -0.380020 1.026586 1.182308 34 1 0 -1.859193 0.401375 1.947537 35 1 0 -0.152173 -2.100697 -1.710643 36 1 0 -1.796858 -2.678083 -1.370172 37 1 0 -0.403984 -3.479850 -0.623412 38 1 0 -1.072146 1.245337 -1.315327 39 1 0 -2.815607 0.095423 -2.522216 40 1 0 -5.989094 -1.482407 0.935022 41 1 0 -5.210901 -0.286367 -3.121927 42 1 0 -3.535382 2.283106 2.315327 43 1 0 3.087302 -1.361156 3.197149 44 1 0 -2.679785 4.528952 -1.089789 45 1 0 5.081120 -0.792692 2.323751 46 1 0 3.135070 -0.242893 -1.469304 47 1 0 7.219531 -0.111071 1.337590 48 1 0 5.294170 0.445129 -2.474391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811785 7 N 5.930784 4.755721 6.548568 2.772507 1.351440 8 N 7.156588 5.002024 6.401231 4.786120 2.189804 9 N 9.352697 12.862538 15.805356 9.564628 11.110868 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672691 2.969938 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660021 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959377 3.843694 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872925 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618805 25 C 7.072917 5.395925 6.623950 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551448 7.703880 27 C 4.977163 8.087449 11.095528 4.948519 6.753654 28 C 6.077530 9.996663 13.545174 7.479566 8.732941 29 C 6.294673 9.450577 12.318239 6.117518 7.903750 30 C 6.767082 10.331818 13.496290 7.297486 8.827139 31 C 8.191656 11.723315 14.757304 8.524139 10.067369 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596912 2.072905 34 H 3.416386 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198535 36 H 4.784364 3.888794 5.444041 3.110443 5.176051 37 H 3.821344 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390253 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866900 3.475088 6.139301 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186134 6.699473 44 H 8.006083 6.396808 7.120196 4.610774 3.131544 45 H 4.433168 8.677565 12.667180 7.033019 7.910424 46 H 4.909700 7.483631 10.182666 4.049365 6.146630 47 H 6.775565 10.845074 14.532603 8.508743 9.613680 48 H 7.118542 9.938482 12.445923 6.288309 8.242821 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613533 10.717258 12.703934 0.000000 10 C 3.235761 2.974540 4.501496 10.398833 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587867 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416670 11.841367 1.535096 14 C 3.026078 5.383557 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702917 12.939638 2.577686 17 C 5.504702 3.703668 4.731843 12.236850 2.548755 18 C 1.377609 5.989352 7.754173 6.865815 4.444595 19 C 6.855669 5.240292 5.255602 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589979 3.844840 21 C 6.058014 2.198941 1.324467 12.296015 3.606673 22 C 2.315168 6.471077 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710205 8.605056 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752165 4.127460 26 C 3.746092 7.844275 9.621088 4.833156 6.830103 27 C 2.830747 6.577562 8.655449 4.833741 5.641653 28 C 4.880646 8.714336 10.557678 3.511186 7.934389 29 C 4.216399 7.588709 9.681963 3.511445 6.933086 30 C 5.073935 8.604455 10.590369 2.591977 7.984430 31 C 6.468496 9.740338 11.731552 1.163402 9.303312 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734477 4.159905 9.480720 2.160943 34 H 4.072878 3.303540 3.919839 11.137317 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064481 5.510466 6.986893 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134787 3.502390 38 H 3.792947 1.917717 4.052220 9.744482 1.934181 39 H 5.279600 3.545943 4.959969 11.538146 2.710545 40 H 7.586467 6.078227 5.814307 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000320 4.714281 42 H 6.411567 3.228129 2.153178 12.902093 4.016853 43 H 3.359286 7.332858 8.684286 7.746507 5.836392 44 H 7.099368 2.103221 2.150446 11.912044 4.961053 45 H 4.111186 8.215501 9.827867 5.633539 7.108120 46 H 2.449407 5.889123 8.048903 5.652403 4.881273 47 H 5.847215 9.637191 11.398244 3.494347 8.904610 48 H 4.844644 7.766205 9.923084 3.495020 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583222 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689085 8.337987 6.625887 4.732209 27 C 5.223852 5.876623 7.086701 5.359251 4.123780 28 C 7.366349 7.826513 9.445899 7.697995 5.979922 29 C 6.586737 7.141846 8.356895 6.633962 5.509478 30 C 7.548959 8.030047 9.459900 7.706662 6.310242 31 C 8.923371 9.354428 10.760411 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626152 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835681 8.595081 6.947585 4.863984 46 H 4.570928 5.313028 6.256324 4.578588 3.716677 47 H 8.305853 8.711126 10.422621 8.681134 6.876337 48 H 7.049106 7.595975 8.616036 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827700 4.543818 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912270 4.342229 7.250696 5.585238 5.076679 26 C 9.127135 9.158306 2.511244 10.494085 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975468 28 C 10.326675 10.156573 3.780619 11.685547 11.535630 29 C 9.462904 8.776596 3.762792 10.744855 10.134647 30 C 10.483253 9.991346 4.273867 11.805499 11.364381 31 C 11.829931 11.210467 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116614 35 H 4.551061 3.846273 4.098306 5.569250 4.994397 36 H 3.348160 3.009695 5.347767 4.130158 3.848997 37 H 4.528225 4.636796 4.296985 5.490217 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102595 4.405538 5.371459 43 H 7.581447 8.341011 2.220576 8.923362 9.593657 44 H 5.798577 4.892434 7.953256 6.368213 5.533495 45 H 9.240332 9.540981 2.745890 10.611607 10.883461 46 H 7.391801 6.661225 2.670874 8.643302 8.014883 47 H 11.250935 11.180284 4.655777 12.619525 12.558976 48 H 9.811075 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823425 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946840 0.000000 26 C 8.830252 3.025628 11.106183 1.403779 9.024805 27 C 8.032856 3.778118 9.783944 1.403216 7.807798 28 C 9.876314 4.409611 12.213751 2.425955 9.857743 29 C 9.167429 4.960032 11.019378 2.426836 8.751946 30 C 10.034469 5.219198 12.180152 2.803776 9.737849 31 C 11.263326 6.624126 13.451895 4.232350 10.817656 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663791 3.871284 34 H 2.646806 4.614911 5.108097 6.065307 4.137732 35 H 6.410597 4.871280 5.727701 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009708 4.634062 5.932964 5.355653 7.593195 38 H 3.677149 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515191 2.162733 9.989963 6.336340 41 H 5.779369 9.439990 2.145523 9.850647 5.539570 42 H 1.081145 6.945170 5.175750 8.213064 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471493 44 H 3.136743 8.480607 6.223376 8.508399 1.081491 45 H 8.948844 2.727888 11.342884 2.165832 9.369451 46 H 7.466713 4.044491 8.888290 2.147339 7.141191 47 H 10.706394 5.068263 13.198814 3.408811 10.746615 48 H 9.522077 5.902193 11.179454 3.409985 8.886778 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709009 5.019918 6.821931 6.254583 7.062820 34 H 7.066321 6.557750 8.293677 7.863598 8.651897 35 H 6.254992 4.669771 7.192697 5.859579 7.028234 36 H 7.706559 6.350937 8.763825 7.593393 8.719442 37 H 6.541206 5.516459 7.632883 6.771310 7.738047 38 H 6.935125 5.328755 7.797750 6.404054 7.570794 39 H 8.812850 7.053861 9.703378 8.130884 9.404698 40 H 11.149484 10.261827 12.389683 11.593940 12.599082 41 H 11.223921 9.516640 12.161603 10.598256 11.881839 42 H 9.152601 8.580196 10.278460 9.770482 10.565495 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583797 8.221567 10.304612 9.045225 10.061241 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015062 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045692 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438281 41 H 13.028266 5.806233 6.602098 6.116077 5.556460 42 H 11.840177 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397764 5.926849 44 H 11.044491 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868281 7.052325 6.736064 46 H 4.596569 5.573802 4.582410 6.085437 3.783602 47 H 2.676179 8.956407 7.685802 9.113609 8.221457 48 H 2.676178 8.048917 6.775395 8.409873 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357784 4.701599 43 H 6.815405 5.592373 6.667628 8.347281 9.354832 44 H 7.266329 8.338927 3.662991 4.661167 7.154567 45 H 8.031585 6.781811 7.433649 9.307548 11.178279 46 H 5.501264 4.870147 4.465334 6.052573 9.516698 47 H 9.757910 8.562254 8.810773 10.753824 13.285721 48 H 7.826649 7.162440 6.520256 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654933 9.149029 2.249730 10.010185 0.000000 46 H 8.508131 8.074592 4.798810 7.531738 4.298448 47 H 13.207333 11.061474 4.700637 11.199037 2.451514 48 H 10.550399 10.211785 6.348172 9.065246 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114571619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2247 2056. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003135 -0.000002130 2 9 0.000000306 -0.000002321 -0.000000748 3 9 -0.000000170 0.000001413 -0.000000214 4 8 -0.000000194 0.000001483 0.000000591 5 7 -0.000000015 -0.000001026 0.000002997 6 7 0.000000093 -0.000000226 -0.000001351 7 7 -0.000000188 0.000000346 0.000003748 8 7 -0.000000088 -0.000001110 0.000005293 9 7 -0.000000326 0.000002429 -0.000000011 10 6 -0.000000022 0.000000055 0.000000110 11 6 0.000000091 -0.000000358 -0.000001688 12 6 0.000000122 -0.000001361 0.000001320 13 6 -0.000000056 0.000000418 -0.000000018 14 6 -0.000000022 0.000001092 -0.000002857 15 6 0.000000183 -0.000001084 -0.000001644 16 6 0.000000101 -0.000000782 -0.000000416 17 6 -0.000000238 0.000001984 0.000000354 18 6 0.000000198 -0.000001202 -0.000001463 19 6 0.000000077 -0.000000483 -0.000000492 20 6 -0.000000308 0.000002343 0.000000270 21 6 0.000000123 -0.000001890 0.000003798 22 6 0.000000426 -0.000002819 -0.000001851 23 6 -0.000000109 0.000001099 -0.000000140 24 6 0.000000110 -0.000000443 -0.000001164 25 6 -0.000000218 0.000000268 0.000005114 26 6 0.000000190 -0.000001357 -0.000001299 27 6 -0.000000118 0.000001228 -0.000000732 28 6 0.000000099 -0.000000641 -0.000000921 29 6 -0.000000278 0.000001973 -0.000000472 30 6 -0.000000156 0.000001048 -0.000000568 31 6 -0.000000085 0.000001852 -0.000000320 32 1 0.000000247 -0.000001352 -0.000002129 33 1 0.000000120 -0.000001495 0.000001432 34 1 0.000000271 -0.000002506 0.000000887 35 1 -0.000000155 0.000002072 -0.000002446 36 1 -0.000000077 0.000001575 -0.000002911 37 1 0.000000071 0.000000720 -0.000004104 38 1 -0.000000251 0.000001542 0.000001800 39 1 -0.000000383 0.000002940 0.000000647 40 1 0.000000206 -0.000001455 -0.000000819 41 1 -0.000000450 0.000003568 0.000000534 42 1 0.000000232 -0.000003034 0.000003451 43 1 0.000000530 -0.000003810 -0.000002021 44 1 -0.000000381 0.000001197 0.000006075 45 1 0.000000396 -0.000002649 -0.000001616 46 1 -0.000000205 0.000001940 -0.000000646 47 1 0.000000216 -0.000001336 -0.000001096 48 1 -0.000000380 0.000003285 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000016 Search for a local minimum. Step number 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= 2.68D-11 DEPred=-3.71D-12 R=-7.23D+00 Trust test=-7.23D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.64432587D-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: 0.52624 0.47376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 -0.00000 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0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.192013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714681 2.562754 2 9 0 -3.569173 -1.142501 1.732030 3 9 0 -7.010385 -1.112126 -1.438023 4 8 0 -0.873536 0.290048 -1.258587 5 7 0 -2.130544 2.040721 0.730539 6 7 0 1.550232 -1.017786 0.229942 7 7 0 -1.823194 2.743057 -0.382408 8 7 0 -3.484563 3.761611 0.750827 9 7 0 8.660745 0.930148 -1.670597 10 6 0 -1.561269 -0.209900 -0.138846 11 6 0 -0.886744 -1.562353 0.256224 12 6 0 -1.438020 0.801598 1.025494 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513845 -0.940640 15 6 0 0.478388 -1.383437 0.866270 16 6 0 -3.968976 -0.907365 0.461950 17 6 0 -3.519365 -0.242659 -1.770084 18 6 0 2.652129 -0.968650 1.055300 19 6 0 -5.304184 -1.134720 0.170923 20 6 0 -4.851021 -0.456755 -2.113534 21 6 0 -3.121958 2.659738 1.390051 22 6 0 2.404189 -1.316185 2.361073 23 6 0 -5.722445 -0.899760 -1.130601 24 6 0 3.948812 -0.565556 0.491507 25 6 0 -2.665486 3.762671 -0.326759 26 6 0 5.113884 -0.523089 1.273428 27 6 0 4.033618 -0.211624 -0.863688 28 6 0 6.325798 -0.139696 0.723537 29 6 0 5.240586 0.173400 -1.425469 30 6 0 6.396673 0.211811 -0.633143 31 6 0 7.644508 0.607710 -1.204979 32 1 0 -1.527094 -2.012026 1.021016 33 1 0 -0.380010 1.026581 1.182295 34 1 0 -1.859182 0.401377 1.947532 35 1 0 -0.152176 -2.100708 -1.710644 36 1 0 -1.796863 -2.678089 -1.370174 37 1 0 -0.403992 -3.479860 -0.623412 38 1 0 -1.072145 1.245325 -1.315339 39 1 0 -2.815612 0.095411 -2.522219 40 1 0 -5.989094 -1.482391 0.935035 41 1 0 -5.210909 -0.286372 -3.121920 42 1 0 -3.535360 2.283118 2.315324 43 1 0 3.087301 -1.361178 3.197146 44 1 0 -2.679773 4.528947 -1.089806 45 1 0 5.081120 -0.792711 2.323749 46 1 0 3.135064 -0.242875 -1.469297 47 1 0 7.219528 -0.111075 1.337593 48 1 0 5.294161 0.445162 -2.474379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076031 3.633943 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811775 7 N 5.930795 4.755718 6.548565 2.772507 1.351440 8 N 7.156597 5.002023 6.401233 4.786121 2.189804 9 N 9.352697 12.862528 15.805356 9.564622 11.110839 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672699 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081975 6.380814 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260414 9.980050 4.400989 5.660013 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843693 6.111041 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140564 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141177 5.200955 6.618791 25 C 7.072927 5.395922 6.623948 4.017275 2.090252 26 C 4.702433 8.717194 12.437718 6.551449 7.703869 27 C 4.977163 8.087442 11.095529 4.948513 6.753630 28 C 6.077531 9.996655 13.545174 7.479566 8.732926 29 C 6.294672 9.450569 12.318239 6.117511 7.903722 30 C 6.767082 10.331809 13.496290 7.297481 8.827116 31 C 8.191656 11.723306 14.757304 8.524133 10.067343 32 H 2.767173 2.330601 6.076444 3.305038 4.107711 33 H 3.271153 3.895880 7.443252 2.596912 2.072905 34 H 3.416391 2.313886 6.347248 3.356052 2.059650 35 H 4.384921 4.944293 6.934454 2.537801 5.198534 36 H 4.784360 3.888802 5.444047 3.110439 5.176052 37 H 3.821336 4.585817 7.064996 3.851769 5.940621 38 H 5.208342 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866905 3.475089 6.139307 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186140 6.699476 44 H 8.006094 6.396805 7.120193 4.610774 3.131545 45 H 4.433168 8.677560 12.667179 7.033023 7.910421 46 H 4.909700 7.483623 10.182666 4.049355 6.146602 47 H 6.775565 10.845067 14.532603 8.508744 9.613666 48 H 7.118542 9.938473 12.445924 6.288298 8.242788 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717231 12.703897 0.000000 10 C 3.235757 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587857 2.428953 3.609079 10.453253 1.547258 13 C 4.676123 3.424841 4.416672 11.841361 1.535096 14 C 3.026083 5.383556 7.029982 10.099540 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702918 12.939632 2.577686 17 C 5.504702 3.703667 4.731848 12.236848 2.548755 18 C 1.377609 5.989348 7.754164 6.865815 4.444593 19 C 6.855667 5.240289 5.255603 14.236366 3.867901 20 C 6.839787 4.733216 5.278862 13.589979 3.844841 21 C 6.058003 2.198941 1.324467 12.295980 3.606674 22 C 2.315168 6.471082 7.940674 7.774630 4.816464 23 C 7.399787 5.388328 5.502387 14.509181 4.332998 24 C 2.454815 6.710194 8.605039 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752132 4.127460 26 C 3.746092 7.844269 9.621074 4.833156 6.830101 27 C 2.830747 6.577539 8.655421 4.833741 5.641645 28 C 4.880646 8.714324 10.557657 3.511186 7.934385 29 C 4.216399 7.588682 9.681929 3.511445 6.933077 30 C 5.073935 8.604434 10.590339 2.591977 7.984423 31 C 6.468496 9.740314 11.731517 1.163402 9.303304 32 H 3.329302 4.966699 6.102423 10.940441 2.143387 33 H 2.968543 2.734478 4.159905 9.480693 2.160943 34 H 4.072867 3.303541 3.919839 11.137294 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510464 6.986896 11.066671 2.768327 37 H 3.257148 6.387246 7.988576 10.134803 3.502389 38 H 3.792944 1.917716 4.052221 9.744470 1.934181 39 H 5.279601 3.545944 4.959974 11.538146 2.710545 40 H 7.586466 6.078223 5.814306 15.074066 4.730549 41 H 7.581753 5.306504 5.862133 14.000323 4.714281 42 H 6.411554 3.228129 2.153177 12.902057 4.016855 43 H 3.359286 7.332865 8.684287 7.746508 5.836394 44 H 7.099361 2.103221 2.150446 11.912012 4.961052 45 H 4.111186 8.215503 9.827861 5.633539 7.108120 46 H 2.449406 5.889095 8.048871 5.652403 4.881263 47 H 5.847215 9.637182 11.398226 3.494347 8.904607 48 H 4.844644 7.766171 9.923044 3.495020 7.271915 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074084 5.089172 2.798011 5.178733 6.532363 24 C 4.942830 5.583209 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689075 8.337986 6.625890 4.732209 27 C 5.223852 5.876603 7.086697 5.359259 4.123780 28 C 7.366349 7.826499 9.445896 7.698000 5.979922 29 C 6.586737 7.141823 8.356889 6.633971 5.509477 30 C 7.548960 8.030028 9.459896 7.706669 6.310242 31 C 8.923371 9.354407 10.760406 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828877 4.236819 3.133515 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608330 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626149 43 H 4.947982 5.465547 7.199424 5.796772 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835677 8.595081 6.947586 4.863984 46 H 4.570928 5.313004 6.256319 4.578599 3.716676 47 H 8.305853 8.711114 10.422618 8.681138 6.876337 48 H 7.049106 7.595948 8.616030 6.950683 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827689 4.543820 4.997730 22 C 6.662660 7.301192 1.373790 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276026 9.177971 25 C 4.912268 4.342231 7.250691 5.585235 5.076680 26 C 9.127131 9.158308 2.511244 10.494082 10.524982 27 C 8.141430 7.607238 2.482764 9.440184 8.975468 28 C 10.326670 10.156573 3.780619 11.685544 11.535631 29 C 9.462898 8.776594 3.762792 10.744851 10.134647 30 C 10.483247 9.991346 4.273867 11.805495 11.364382 31 C 11.829925 11.210465 5.702423 13.137648 12.573656 32 H 2.737813 3.858762 4.307634 3.969727 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749149 34 H 2.893266 4.122094 4.798435 4.169409 5.116615 35 H 4.551066 3.846277 4.098308 5.569256 4.994402 36 H 3.348167 3.009694 5.347769 4.130165 3.848999 37 H 4.528229 4.636796 4.296990 5.490221 5.579937 38 H 4.022991 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803163 7.102582 4.405544 5.371467 43 H 7.581444 8.341013 2.220576 8.923358 9.593658 44 H 5.798575 4.892435 7.953253 6.368210 5.533494 45 H 9.240329 9.540983 2.745891 10.611605 10.883463 46 H 7.391796 6.661223 2.670874 8.643298 8.014882 47 H 11.250931 11.180285 4.655777 12.619521 12.558978 48 H 9.811069 8.868335 4.630101 11.037145 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823407 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632888 7.946827 0.000000 26 C 8.830237 3.025628 11.106182 1.403779 9.024796 27 C 8.032828 3.778118 9.783943 1.403216 7.807773 28 C 9.876293 4.409611 12.213750 2.425955 9.857727 29 C 9.167397 4.960032 11.019377 2.426836 8.751915 30 C 10.034440 5.219198 12.180151 2.803776 9.737824 31 C 11.263294 6.624126 13.451894 4.232350 10.817626 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824896 6.132039 4.663774 3.871284 34 H 2.646806 4.614907 5.108098 6.065292 4.137732 35 H 6.410598 4.871279 5.727707 4.901455 6.527717 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634061 5.932967 5.355662 7.593195 38 H 3.677150 5.671176 5.124531 5.635068 3.138958 39 H 4.687801 7.285977 3.372928 7.434841 4.276842 40 H 5.058137 8.515187 2.162733 9.989960 6.336337 41 H 5.779375 9.439992 2.145523 9.850650 5.539571 42 H 1.081145 6.945165 5.175757 8.213044 3.150613 43 H 7.615002 1.080595 9.826186 2.948847 8.471499 44 H 3.136743 8.480613 6.223373 8.508388 1.081491 45 H 8.948837 2.727889 11.342884 2.165832 9.369451 46 H 7.466683 4.044491 8.888289 2.147339 7.141160 47 H 10.706375 5.068263 13.198813 3.408811 10.746603 48 H 9.522039 5.902193 11.179453 3.409985 8.886739 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019891 6.821915 6.254554 7.062797 34 H 7.066308 6.557730 8.293661 7.863575 8.651876 35 H 6.254994 4.669780 7.192701 5.859588 7.028241 36 H 7.706561 6.350944 8.763829 7.593401 8.719448 37 H 6.541212 5.516474 7.632892 6.771327 7.738060 38 H 6.935125 5.328743 7.797747 6.404040 7.570785 39 H 8.812853 7.053860 9.703380 8.130884 9.404698 40 H 11.149480 10.261823 12.389679 11.593936 12.599077 41 H 11.223924 9.516642 12.161606 10.598259 11.881842 42 H 9.152583 8.580168 10.278436 9.770449 10.565465 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583790 8.221543 10.304599 9.045195 10.061217 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382566 3.251914 0.000000 34 H 10.015040 2.606382 1.778881 0.000000 35 H 8.269190 3.059450 4.266256 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527048 1.776031 37 H 9.045707 2.473871 4.854808 4.877635 1.774132 38 H 8.740639 4.034336 2.600976 3.460924 3.492642 39 H 10.555173 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494147 6.149626 4.650796 6.438288 41 H 13.028269 5.806229 6.602098 6.116078 5.556465 42 H 11.840142 4.914939 3.580346 2.546722 6.846334 43 H 6.635011 5.143130 4.667254 5.397762 5.926847 44 H 11.044462 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868277 7.052317 6.736065 46 H 4.596569 5.573802 4.582379 6.085414 3.783614 47 H 2.676179 8.956407 7.685789 9.113594 8.221459 48 H 2.676178 8.048918 6.775362 8.409847 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300573 42 H 6.420191 7.187040 4.508454 5.357791 4.701603 43 H 6.815404 5.592370 6.667636 8.347285 9.354827 44 H 7.266327 8.338926 3.662991 4.661169 7.154562 45 H 8.031586 6.781812 7.433654 9.307553 11.178275 46 H 5.501273 4.870165 4.465316 6.052571 9.516695 47 H 9.757913 8.562260 8.810772 10.753827 13.285716 48 H 7.826659 7.162460 6.520237 8.117452 11.943677 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807188 4.167815 9.291430 0.000000 45 H 11.654937 9.149017 2.249731 10.010188 0.000000 46 H 8.508132 8.074562 4.798810 7.531708 4.298448 47 H 13.207336 11.061452 4.700637 11.199028 2.451514 48 H 10.550400 10.211747 6.348173 9.065207 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117694144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2980 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003128 -0.000002078 2 9 0.000000321 -0.000002330 -0.000000754 3 9 -0.000000139 0.000001414 -0.000000209 4 8 -0.000000208 0.000001497 0.000000621 5 7 0.000000055 -0.000001021 0.000002825 6 7 0.000000089 -0.000000239 -0.000001405 7 7 -0.000000198 0.000000387 0.000003783 8 7 -0.000000115 -0.000001064 0.000005232 9 7 -0.000000272 0.000002440 -0.000000033 10 6 -0.000000002 0.000000126 0.000000043 11 6 0.000000131 -0.000000418 -0.000001673 12 6 0.000000112 -0.000001331 0.000001306 13 6 -0.000000027 0.000000411 0.000000046 14 6 -0.000000029 0.000001091 -0.000002852 15 6 0.000000166 -0.000001055 -0.000001662 16 6 0.000000114 -0.000000778 -0.000000412 17 6 -0.000000292 0.000001993 0.000000291 18 6 0.000000204 -0.000001202 -0.000001416 19 6 0.000000062 -0.000000491 -0.000000501 20 6 -0.000000271 0.000002348 0.000000285 21 6 0.000000059 -0.000001872 0.000003884 22 6 0.000000394 -0.000002813 -0.000001865 23 6 -0.000000147 0.000001090 -0.000000160 24 6 0.000000099 -0.000000444 -0.000001149 25 6 -0.000000167 0.000000166 0.000005157 26 6 0.000000244 -0.000001338 -0.000001277 27 6 -0.000000130 0.000001219 -0.000000734 28 6 0.000000119 -0.000000601 -0.000001050 29 6 -0.000000147 0.000001987 -0.000000448 30 6 -0.000000084 0.000001046 -0.000000561 31 6 -0.000000297 0.000001792 -0.000000235 32 1 0.000000231 -0.000001351 -0.000002125 33 1 0.000000129 -0.000001506 0.000001434 34 1 0.000000258 -0.000002521 0.000000903 35 1 -0.000000153 0.000002075 -0.000002448 36 1 -0.000000081 0.000001576 -0.000002912 37 1 0.000000070 0.000000723 -0.000004100 38 1 -0.000000257 0.000001531 0.000001817 39 1 -0.000000384 0.000002950 0.000000661 40 1 0.000000208 -0.000001461 -0.000000819 41 1 -0.000000448 0.000003568 0.000000550 42 1 0.000000208 -0.000003061 0.000003479 43 1 0.000000529 -0.000003806 -0.000002035 44 1 -0.000000375 0.000001188 0.000006092 45 1 0.000000360 -0.000002640 -0.000001623 46 1 -0.000000225 0.000001926 -0.000000661 47 1 0.000000187 -0.000001328 -0.000001102 48 1 -0.000000391 0.000003254 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -9.69D-11 DEPred=-2.19D-12 R= 4.42D+01 Trust test= 4.42D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.65417282D-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: 0.57226 0.42774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.002380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714660 2.562760 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010378 -1.112138 -1.438039 4 8 0 -0.873534 0.290060 -1.258578 5 7 0 -2.130556 2.040723 0.730547 6 7 0 1.550235 -1.017781 0.229943 7 7 0 -1.823202 2.743064 -0.382395 8 7 0 -3.484583 3.761606 0.750833 9 7 0 8.660754 0.930117 -1.670611 10 6 0 -1.561270 -0.209894 -0.138841 11 6 0 -0.886741 -1.562346 0.256228 12 6 0 -1.438030 0.801602 1.025503 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513837 -0.940637 15 6 0 0.478390 -1.383426 0.866273 16 6 0 -3.968976 -0.907371 0.461945 17 6 0 -3.519361 -0.242654 -1.770086 18 6 0 2.652131 -0.968642 1.055301 19 6 0 -5.304182 -1.134731 0.170913 20 6 0 -4.851015 -0.456754 -2.113540 21 6 0 -3.121977 2.659733 1.390056 22 6 0 2.404191 -1.316167 2.361076 23 6 0 -5.722441 -0.899767 -1.130612 24 6 0 3.948816 -0.565555 0.491505 25 6 0 -2.665499 3.762674 -0.326748 26 6 0 5.113888 -0.523087 1.273425 27 6 0 4.033622 -0.211632 -0.863692 28 6 0 6.325803 -0.139702 0.723532 29 6 0 5.240592 0.173385 -1.425476 30 6 0 6.396679 0.211795 -0.633151 31 6 0 7.644516 0.607686 -1.204990 32 1 0 -1.527091 -2.012021 1.021020 33 1 0 -0.380020 1.026587 1.182309 34 1 0 -1.859194 0.401376 1.947537 35 1 0 -0.152173 -2.100697 -1.710641 36 1 0 -1.796858 -2.678084 -1.370171 37 1 0 -0.403984 -3.479850 -0.623410 38 1 0 -1.072146 1.245336 -1.315327 39 1 0 -2.815607 0.095422 -2.522216 40 1 0 -5.989094 -1.482408 0.935021 41 1 0 -5.210901 -0.286368 -3.121927 42 1 0 -3.535384 2.283107 2.315325 43 1 0 3.087303 -1.361155 3.197150 44 1 0 -2.679784 4.528952 -1.089791 45 1 0 5.081123 -0.792703 2.323748 46 1 0 3.135068 -0.242883 -1.469301 47 1 0 7.219533 -0.111081 1.337586 48 1 0 5.294167 0.445139 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611093 4.273458 6.297556 0.000000 5 N 5.076023 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722107 3.130623 4.811785 7 N 5.930784 4.755722 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862538 15.805355 9.564627 11.110867 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916138 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023780 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660021 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008908 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200955 6.618806 25 C 7.072917 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717202 12.437719 6.551449 7.703883 27 C 4.977163 8.087449 11.095527 4.948517 6.753651 28 C 6.077530 9.996664 13.545174 7.479567 8.732944 29 C 6.294672 9.450577 12.318238 6.117516 7.903747 30 C 6.767082 10.331818 13.496289 7.297485 8.827139 31 C 8.191656 11.723315 14.757303 8.524138 10.067369 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271141 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313887 6.347247 3.356052 2.059650 35 H 4.384925 4.944288 6.934446 2.537803 5.198535 36 H 4.784364 3.888793 5.444041 3.110443 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208333 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938210 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475088 6.139300 4.881645 2.131621 43 H 2.446120 6.819319 11.113511 6.186134 6.699474 44 H 8.006083 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677567 12.667181 7.033021 7.910430 46 H 4.909700 7.483629 10.182664 4.049361 6.146624 47 H 6.775565 10.845076 14.532604 8.508744 9.613684 48 H 7.118542 9.938481 12.445922 6.288306 8.242816 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961556 2.254290 0.000000 9 N 7.613533 10.717257 12.703934 0.000000 10 C 3.235761 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587868 2.428952 3.609079 10.453275 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026078 5.383557 7.029980 10.099531 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525189 4.317746 4.702918 12.939638 2.577686 17 C 5.504701 3.703668 4.731843 12.236849 2.548755 18 C 1.377609 5.989352 7.754174 6.865815 4.444595 19 C 6.855669 5.240293 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589978 3.844840 21 C 6.058014 2.198941 1.324467 12.296015 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710205 8.605057 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752163 4.127460 26 C 3.746092 7.844278 9.621092 4.833156 6.830105 27 C 2.830747 6.577557 8.655445 4.833741 5.641652 28 C 4.880646 8.714339 10.557682 3.511186 7.934390 29 C 4.216399 7.588705 9.681959 3.511445 6.933084 30 C 5.073935 8.604455 10.590369 2.591977 7.984430 31 C 6.468496 9.740337 11.731551 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968556 2.734476 4.159905 9.480720 2.160943 34 H 4.072878 3.303541 3.919839 11.137318 2.194398 35 H 2.799423 5.293260 7.178469 9.319609 2.833946 36 H 4.064481 5.510467 6.986893 11.066663 2.768327 37 H 3.257141 6.387247 7.988575 10.134787 3.502390 38 H 3.792946 1.917716 4.052220 9.744481 1.934181 39 H 5.279600 3.545943 4.959968 11.538145 2.710545 40 H 7.586467 6.078228 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862127 14.000319 4.714281 42 H 6.411567 3.228129 2.153178 12.902094 4.016853 43 H 3.359286 7.332858 8.684287 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912043 4.961053 45 H 4.111186 8.215507 9.827875 5.633539 7.108122 46 H 2.449407 5.889115 8.048895 5.652403 4.881270 47 H 5.847215 9.637195 11.398250 3.494347 8.904612 48 H 4.844644 7.766198 9.923078 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634857 4.922780 18 C 3.676224 4.456912 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585996 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583223 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689088 8.337988 6.625886 4.732209 27 C 5.223852 5.876621 7.086700 5.359252 4.123780 28 C 7.366348 7.826515 9.445899 7.697994 5.979922 29 C 6.586737 7.141844 8.356893 6.633963 5.509478 30 C 7.548959 8.030048 9.459900 7.706662 6.310242 31 C 8.923371 9.354428 10.760410 9.011868 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626153 43 H 4.947982 5.465547 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835686 8.595083 6.947583 4.863984 46 H 4.570928 5.313023 6.256322 4.578591 3.716676 47 H 8.305853 8.711130 10.422622 8.681132 6.876337 48 H 7.049106 7.595971 8.616034 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309090 6.827700 4.543818 4.997724 22 C 6.662663 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342229 7.250697 5.585239 5.076680 26 C 9.127136 9.158307 2.511244 10.494086 10.524982 27 C 8.141434 7.607238 2.482764 9.440186 8.975466 28 C 10.326676 10.156573 3.780619 11.685548 11.535631 29 C 9.462903 8.776595 3.762792 10.744853 10.134645 30 C 10.483252 9.991346 4.273867 11.805499 11.364380 31 C 11.829931 11.210466 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631943 5.471890 5.749149 34 H 2.893266 4.122093 4.798446 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569249 4.994397 36 H 3.348159 3.009695 5.347767 4.130157 3.848997 37 H 4.528224 4.636796 4.296985 5.490216 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715127 4.803156 7.102596 4.405538 5.371459 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892435 7.953256 6.368214 5.533496 45 H 9.240334 9.540983 2.745890 10.611609 10.883463 46 H 7.391799 6.661223 2.670874 8.643300 8.014880 47 H 11.250937 11.180286 4.655777 12.619526 12.558977 48 H 9.811074 8.868336 4.630101 11.037147 10.191583 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823426 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946840 0.000000 26 C 8.830256 3.025628 11.106183 1.403779 9.024809 27 C 8.032852 3.778118 9.783943 1.403216 7.807794 28 C 9.876317 4.409611 12.213752 2.425955 9.857746 29 C 9.167426 4.960032 11.019377 2.426836 8.751941 30 C 10.034469 5.219198 12.180152 2.803776 9.737849 31 C 11.263326 6.624126 13.451894 4.232350 10.817655 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824895 6.132038 4.663791 3.871283 34 H 2.646806 4.614912 5.108097 6.065308 4.137732 35 H 6.410597 4.871280 5.727700 4.901451 6.527717 36 H 6.153623 5.781508 4.316248 6.398546 6.582297 37 H 7.009708 4.634062 5.932964 5.355653 7.593195 38 H 3.677148 5.671169 5.124532 5.635071 3.138957 39 H 4.687795 7.285974 3.372928 7.434839 4.276839 40 H 5.058136 8.515192 2.162733 9.989963 6.336341 41 H 5.779368 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945172 5.175750 8.213065 3.150613 43 H 7.615004 1.080595 9.826188 2.948847 8.471494 44 H 3.136743 8.480608 6.223377 8.508398 1.081491 45 H 8.948852 2.727889 11.342886 2.165832 9.369458 46 H 7.466706 4.044491 8.888288 2.147339 7.141182 47 H 10.706400 5.068263 13.198815 3.408811 10.746620 48 H 9.522071 5.902193 11.179453 3.409985 8.886770 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709013 5.019915 6.821934 6.254580 7.062821 34 H 7.066324 6.557749 8.293680 7.863596 8.651897 35 H 6.254990 4.669772 7.192696 5.859580 7.028234 36 H 7.706558 6.350938 8.763824 7.593394 8.719441 37 H 6.541204 5.516461 7.632881 6.771312 7.738046 38 H 6.935126 5.328752 7.797751 6.404051 7.570794 39 H 8.812851 7.053859 9.703378 8.130883 9.404697 40 H 11.149485 10.261826 12.389684 11.593939 12.599081 41 H 11.223922 9.516639 12.161604 10.598255 11.881838 42 H 9.152606 8.580193 10.278464 9.770479 10.565496 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583800 8.221562 10.304615 9.045220 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382592 3.251911 0.000000 34 H 10.015063 2.606380 1.778881 0.000000 35 H 8.269182 3.059450 4.266261 4.749375 0.000000 36 H 9.998155 2.496839 4.716690 4.527046 1.776031 37 H 9.045692 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555172 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149627 4.650796 6.438281 41 H 13.028265 5.806233 6.602098 6.116077 5.556460 42 H 11.840177 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397766 5.926849 44 H 11.044490 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868287 7.052330 6.736062 46 H 4.596569 5.573802 4.582404 6.085433 3.783605 47 H 2.676179 8.956407 7.685806 9.113613 8.221455 48 H 2.676178 8.048918 6.775391 8.409870 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931368 6.132857 6.056487 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420184 7.187037 4.508452 5.357784 4.701599 43 H 6.815405 5.592373 6.667627 8.347281 9.354833 44 H 7.266329 8.338927 3.662991 4.661167 7.154568 45 H 8.031583 6.781807 7.433652 9.307550 11.178280 46 H 5.501266 4.870152 4.465327 6.052570 9.516696 47 H 9.757908 8.562250 8.810775 10.753825 13.285722 48 H 7.826651 7.162443 6.520252 8.117452 11.943680 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654935 9.149036 2.249731 10.010192 0.000000 46 H 8.508128 8.074586 4.798810 7.531729 4.298448 47 H 13.207334 11.061480 4.700637 11.199043 2.451514 48 H 10.550396 10.211780 6.348172 9.065238 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114389937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2809 2585. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2357 2250. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000490 -0.000003144 -0.000002154 2 9 0.000000309 -0.000002317 -0.000000743 3 9 -0.000000173 0.000001419 -0.000000210 4 8 -0.000000206 0.000001470 0.000000581 5 7 -0.000000017 -0.000001004 0.000002991 6 7 0.000000049 -0.000000205 -0.000001422 7 7 -0.000000219 0.000000348 0.000003740 8 7 -0.000000061 -0.000001102 0.000005300 9 7 -0.000000205 0.000002475 -0.000000063 10 6 -0.000000022 0.000000039 0.000000139 11 6 0.000000091 -0.000000344 -0.000001692 12 6 0.000000106 -0.000001377 0.000001330 13 6 -0.000000055 0.000000420 -0.000000029 14 6 -0.000000016 0.000001096 -0.000002857 15 6 0.000000160 -0.000001104 -0.000001603 16 6 0.000000100 -0.000000775 -0.000000440 17 6 -0.000000226 0.000001975 0.000000373 18 6 0.000000198 -0.000001220 -0.000001391 19 6 0.000000075 -0.000000476 -0.000000494 20 6 -0.000000302 0.000002343 0.000000267 21 6 0.000000114 -0.000001917 0.000003852 22 6 0.000000384 -0.000002839 -0.000001827 23 6 -0.000000117 0.000001100 -0.000000121 24 6 0.000000097 -0.000000445 -0.000001181 25 6 -0.000000209 0.000000257 0.000005087 26 6 0.000000339 -0.000001338 -0.000001264 27 6 -0.000000066 0.000001268 -0.000000865 28 6 0.000000144 -0.000000539 -0.000001273 29 6 0.000000027 0.000001993 -0.000000296 30 6 0.000000066 0.000001120 -0.000000641 31 6 -0.000000721 0.000001648 -0.000000038 32 1 0.000000258 -0.000001353 -0.000002134 33 1 0.000000123 -0.000001491 0.000001433 34 1 0.000000281 -0.000002492 0.000000865 35 1 -0.000000158 0.000002068 -0.000002443 36 1 -0.000000077 0.000001575 -0.000002910 37 1 0.000000070 0.000000720 -0.000004104 38 1 -0.000000254 0.000001549 0.000001798 39 1 -0.000000378 0.000002933 0.000000640 40 1 0.000000207 -0.000001448 -0.000000819 41 1 -0.000000453 0.000003567 0.000000525 42 1 0.000000249 -0.000003019 0.000003439 43 1 0.000000539 -0.000003813 -0.000002018 44 1 -0.000000385 0.000001195 0.000006073 45 1 0.000000370 -0.000002656 -0.000001587 46 1 -0.000000237 0.000001922 -0.000000645 47 1 0.000000141 -0.000001343 -0.000001085 48 1 -0.000000434 0.000003258 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000046 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= 6.37D-11 DEPred=-3.00D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.68471444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47324 0.52676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 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2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 -0.00000 0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 -0.00000 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1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96843 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00000 0.00001 1.92782 D64 -1.24512 0.00000 0.00000 0.00000 0.00001 -1.24511 D65 -2.17215 0.00000 0.00000 0.00000 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00000 0.00001 0.93812 D67 -0.10991 0.00000 0.00000 0.00000 0.00001 -0.10991 D68 3.00035 0.00000 0.00000 0.00000 0.00001 3.00035 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11765 -0.00000 -0.00000 -0.00000 -0.00000 -3.11766 D90 0.02429 0.00000 -0.00000 -0.00000 -0.00000 0.02429 D91 0.02307 0.00000 -0.00000 -0.00000 -0.00000 0.02307 D92 -3.11817 0.00000 -0.00000 -0.00000 -0.00000 -3.11817 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.117913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714680 2.562754 2 9 0 -3.569173 -1.142503 1.732029 3 9 0 -7.010384 -1.112127 -1.438024 4 8 0 -0.873536 0.290050 -1.258586 5 7 0 -2.130545 2.040721 0.730540 6 7 0 1.550232 -1.017785 0.229942 7 7 0 -1.823195 2.743058 -0.382406 8 7 0 -3.484565 3.761610 0.750829 9 7 0 8.660746 0.930145 -1.670598 10 6 0 -1.561269 -0.209899 -0.138846 11 6 0 -0.886744 -1.562353 0.256224 12 6 0 -1.438022 0.801599 1.025496 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513844 -0.940640 15 6 0 0.478388 -1.383436 0.866270 16 6 0 -3.968976 -0.907365 0.461949 17 6 0 -3.519365 -0.242658 -1.770085 18 6 0 2.652129 -0.968650 1.055300 19 6 0 -5.304184 -1.134722 0.170922 20 6 0 -4.851021 -0.456754 -2.113535 21 6 0 -3.121959 2.659738 1.390052 22 6 0 2.404189 -1.316184 2.361073 23 6 0 -5.722445 -0.899761 -1.130602 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665488 3.762672 -0.326757 26 6 0 5.113884 -0.523086 1.273428 27 6 0 4.033619 -0.211627 -0.863689 28 6 0 6.325798 -0.139695 0.723537 29 6 0 5.240587 0.173396 -1.425471 30 6 0 6.396674 0.211809 -0.633144 31 6 0 7.644509 0.607708 -1.204980 32 1 0 -1.527094 -2.012026 1.021016 33 1 0 -0.380011 1.026581 1.182297 34 1 0 -1.859183 0.401376 1.947532 35 1 0 -0.152175 -2.100707 -1.710644 36 1 0 -1.796863 -2.678089 -1.370174 37 1 0 -0.403991 -3.479859 -0.623412 38 1 0 -1.072145 1.245327 -1.315337 39 1 0 -2.815612 0.095413 -2.522218 40 1 0 -5.989094 -1.482393 0.935034 41 1 0 -5.210908 -0.286371 -3.121921 42 1 0 -3.535362 2.283117 2.315325 43 1 0 3.087301 -1.361176 3.197146 44 1 0 -2.679774 4.528948 -1.089803 45 1 0 5.081119 -0.792706 2.323750 46 1 0 3.135065 -0.242880 -1.469299 47 1 0 7.219527 -0.111071 1.337593 48 1 0 5.294163 0.445155 -2.474381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076031 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811776 7 N 5.930794 4.755718 6.548566 2.772506 1.351440 8 N 7.156596 5.002023 6.401234 4.786121 2.189804 9 N 9.352697 12.862529 15.805356 9.564622 11.110842 10 C 3.861579 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672699 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980051 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959383 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154258 5.140564 5.872926 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641457 11.141177 5.200955 6.618793 25 C 7.072926 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717194 12.437718 6.551449 7.703869 27 C 4.977163 8.087443 11.095529 4.948514 6.753633 28 C 6.077531 9.996656 13.545173 7.479565 8.732926 29 C 6.294672 9.450570 12.318239 6.117512 7.903726 30 C 6.767082 10.331810 13.496290 7.297482 8.827118 31 C 8.191656 11.723306 14.757304 8.524134 10.067346 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596912 2.072905 34 H 3.416391 2.313886 6.347248 3.356052 2.059650 35 H 4.384922 4.944293 6.934453 2.537801 5.198534 36 H 4.784361 3.888801 5.444046 3.110439 5.176052 37 H 3.821337 4.585816 7.064996 3.851770 5.940621 38 H 5.208341 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866904 3.475089 6.139307 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186140 6.699476 44 H 8.006093 6.396805 7.120194 4.610774 3.131544 45 H 4.433168 8.677560 12.667179 7.033022 7.910419 46 H 4.909700 7.483624 10.182667 4.049357 6.146607 47 H 6.775565 10.845067 14.532602 8.508743 9.613666 48 H 7.118542 9.938474 12.445924 6.288300 8.242793 6 7 8 9 10 6 N 0.000000 7 N 5.089099 0.000000 8 N 6.961547 2.254290 0.000000 9 N 7.613533 10.717234 12.703900 0.000000 10 C 3.235758 2.974539 4.501497 10.398825 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453255 1.547258 13 C 4.676123 3.424841 4.416672 11.841361 1.535096 14 C 3.026082 5.383556 7.029982 10.099538 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702918 12.939632 2.577686 17 C 5.504702 3.703667 4.731848 12.236848 2.548755 18 C 1.377609 5.989348 7.754165 6.865815 4.444594 19 C 6.855667 5.240289 5.255604 14.236366 3.867901 20 C 6.839787 4.733216 5.278862 13.589979 3.844841 21 C 6.058004 2.198941 1.324467 12.295984 3.606674 22 C 2.315168 6.471081 7.940674 7.774630 4.816463 23 C 7.399787 5.388328 5.502388 14.509181 4.332998 24 C 2.454815 6.710195 8.605041 5.395752 5.557413 25 C 6.398045 1.323694 1.353544 11.752135 4.127460 26 C 3.746092 7.844269 9.621074 4.833156 6.830101 27 C 2.830747 6.577543 8.655425 4.833741 5.641647 28 C 4.880646 8.714325 10.557658 3.511185 7.934385 29 C 4.216399 7.588686 9.681934 3.511444 6.933078 30 C 5.073935 8.604436 10.590342 2.591976 7.984424 31 C 6.468495 9.740316 11.731520 1.163402 9.303304 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968544 2.734478 4.159905 9.480696 2.160943 34 H 4.072868 3.303541 3.919839 11.137297 2.194398 35 H 2.799426 5.293258 7.178470 9.319616 2.833946 36 H 4.064483 5.510464 6.986896 11.066670 2.768327 37 H 3.257147 6.387246 7.988576 10.134801 3.502389 38 H 3.792944 1.917716 4.052221 9.744471 1.934181 39 H 5.279601 3.545943 4.959974 11.538146 2.710545 40 H 7.586466 6.078223 5.814307 15.074066 4.730549 41 H 7.581753 5.306504 5.862133 14.000323 4.714281 42 H 6.411556 3.228129 2.153177 12.902060 4.016855 43 H 3.359286 7.332865 8.684287 7.746507 5.836394 44 H 7.099361 2.103221 2.150446 11.912015 4.961052 45 H 4.111186 8.215501 9.827860 5.633539 7.108120 46 H 2.449407 5.889100 8.048876 5.652403 4.881265 47 H 5.847215 9.637181 11.398226 3.494346 8.904607 48 H 4.844644 7.766176 9.923050 3.495020 7.271917 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583210 7.054536 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689075 8.337986 6.625891 4.732209 27 C 5.223852 5.876606 7.086698 5.359258 4.123780 28 C 7.366349 7.826500 9.445896 7.698000 5.979922 29 C 6.586737 7.141827 8.356890 6.633970 5.509478 30 C 7.548960 8.030030 9.459896 7.706668 6.310242 31 C 8.923371 9.354409 10.760406 9.011875 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626149 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362579 6.835676 8.595080 6.947586 4.863985 46 H 4.570928 5.313008 6.256320 4.578597 3.716676 47 H 8.305853 8.711115 10.422618 8.681138 6.876337 48 H 7.049106 7.595953 8.616031 6.950681 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543820 4.997729 22 C 6.662660 7.301192 1.373789 8.015528 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250692 5.585236 5.076680 26 C 9.127131 9.158307 2.511244 10.494082 10.524982 27 C 8.141431 7.607238 2.482764 9.440184 8.975468 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462899 8.776595 3.762792 10.744852 10.134647 30 C 10.483248 9.991346 4.273867 11.805496 11.364381 31 C 11.829925 11.210465 5.702423 13.137648 12.573655 32 H 2.737813 3.858762 4.307634 3.969727 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749149 34 H 2.893266 4.122094 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715131 4.803163 7.102583 4.405544 5.371467 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798575 4.892435 7.953253 6.368210 5.533495 45 H 9.240329 9.540983 2.745891 10.611605 10.883463 46 H 7.391797 6.661224 2.670874 8.643299 8.014883 47 H 11.250931 11.180285 4.655777 12.619521 12.558977 48 H 9.811070 8.868336 4.630101 11.037146 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078017 8.854794 0.000000 24 C 7.823409 2.538618 9.812041 0.000000 25 C 2.090996 7.662951 5.632888 7.946828 0.000000 26 C 8.830237 3.025628 11.106182 1.403779 9.024796 27 C 8.032832 3.778118 9.783944 1.403216 7.807777 28 C 9.876294 4.409611 12.213750 2.425955 9.857728 29 C 9.167402 4.960032 11.019378 2.426836 8.751919 30 C 10.034443 5.219198 12.180151 2.803776 9.737826 31 C 11.263297 6.624126 13.451894 4.232350 10.817629 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824896 6.132038 4.663776 3.871284 34 H 2.646806 4.614908 5.108097 6.065294 4.137732 35 H 6.410598 4.871279 5.727707 4.901455 6.527717 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634061 5.932967 5.355661 7.593195 38 H 3.677150 5.671175 5.124531 5.635069 3.138958 39 H 4.687801 7.285977 3.372928 7.434841 4.276842 40 H 5.058137 8.515187 2.162733 9.989960 6.336338 41 H 5.779374 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945165 5.175757 8.213046 3.150613 43 H 7.615002 1.080595 9.826186 2.948847 8.471499 44 H 3.136743 8.480612 6.223374 8.508389 1.081491 45 H 8.948835 2.727889 11.342884 2.165832 9.369448 46 H 7.466688 4.044491 8.888289 2.147339 7.141166 47 H 10.706376 5.068263 13.198813 3.408811 10.746602 48 H 9.522045 5.902193 11.179454 3.409985 8.886745 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019895 6.821916 6.254559 7.062799 34 H 7.066309 6.557733 8.293663 7.863579 8.651878 35 H 6.254994 4.669778 7.192701 5.859587 7.028240 36 H 7.706562 6.350943 8.763829 7.593400 8.719447 37 H 6.541212 5.516471 7.632892 6.771325 7.738059 38 H 6.935124 5.328746 7.797747 6.404042 7.570786 39 H 8.812853 7.053861 9.703379 8.130884 9.404698 40 H 11.149480 10.261824 12.389679 11.593937 12.599077 41 H 11.223924 9.516642 12.161606 10.598259 11.881841 42 H 9.152584 8.580172 10.278438 9.770453 10.565468 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221546 10.304599 9.045199 10.061219 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382569 3.251914 0.000000 34 H 10.015042 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045705 2.473871 4.854808 4.877635 1.774132 38 H 8.740640 4.034336 2.600976 3.460924 3.492643 39 H 10.555173 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494146 6.149626 4.650796 6.438288 41 H 13.028268 5.806230 6.602098 6.116078 5.556464 42 H 11.840146 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667254 5.397762 5.926848 44 H 11.044465 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868276 7.052317 6.736065 46 H 4.596569 5.573802 4.582385 6.085419 3.783612 47 H 2.676178 8.956407 7.685789 9.113595 8.221460 48 H 2.676178 8.048918 6.775367 8.409851 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931377 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420190 7.187040 4.508454 5.357791 4.701603 43 H 6.815404 5.592371 6.667635 8.347285 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154563 45 H 8.031586 6.781814 7.433653 9.307552 11.178275 46 H 5.501271 4.870162 4.465320 6.052572 9.516695 47 H 9.757913 8.562261 8.810771 10.753827 13.285716 48 H 7.826658 7.162456 6.520240 8.117453 11.943678 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807188 4.167815 9.291429 0.000000 45 H 11.654936 9.149016 2.249731 10.010185 0.000000 46 H 8.508133 8.074567 4.798810 7.531714 4.298448 47 H 13.207336 11.061453 4.700637 11.199026 2.451514 48 H 10.550401 10.211753 6.348173 9.065213 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117449847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.86D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003149 -0.000002073 2 9 0.000000307 -0.000002325 -0.000000767 3 9 -0.000000150 0.000001413 -0.000000210 4 8 -0.000000206 0.000001481 0.000000609 5 7 0.000000071 -0.000001063 0.000002877 6 7 0.000000098 -0.000000246 -0.000001329 7 7 -0.000000206 0.000000391 0.000003781 8 7 -0.000000069 -0.000001086 0.000005208 9 7 -0.000000329 0.000002420 -0.000000009 10 6 0.000000004 0.000000094 0.000000072 11 6 0.000000133 -0.000000403 -0.000001658 12 6 0.000000113 -0.000001350 0.000001318 13 6 -0.000000034 0.000000420 0.000000016 14 6 -0.000000020 0.000001095 -0.000002855 15 6 0.000000220 -0.000001045 -0.000001692 16 6 0.000000119 -0.000000785 -0.000000376 17 6 -0.000000288 0.000001990 0.000000299 18 6 0.000000206 -0.000001181 -0.000001524 19 6 0.000000062 -0.000000490 -0.000000498 20 6 -0.000000279 0.000002347 0.000000283 21 6 0.000000047 -0.000001846 0.000003864 22 6 0.000000426 -0.000002801 -0.000001889 23 6 -0.000000137 0.000001097 -0.000000162 24 6 0.000000093 -0.000000448 -0.000001147 25 6 -0.000000222 0.000000219 0.000005172 26 6 0.000000148 -0.000001359 -0.000001289 27 6 -0.000000172 0.000001199 -0.000000673 28 6 0.000000084 -0.000000664 -0.000000829 29 6 -0.000000365 0.000001970 -0.000000539 30 6 -0.000000168 0.000001030 -0.000000536 31 6 0.000000067 0.000001908 -0.000000399 32 1 0.000000234 -0.000001349 -0.000002130 33 1 0.000000127 -0.000001498 0.000001434 34 1 0.000000263 -0.000002513 0.000000889 35 1 -0.000000157 0.000002072 -0.000002444 36 1 -0.000000082 0.000001575 -0.000002912 37 1 0.000000069 0.000000724 -0.000004102 38 1 -0.000000257 0.000001539 0.000001813 39 1 -0.000000376 0.000002947 0.000000656 40 1 0.000000207 -0.000001459 -0.000000816 41 1 -0.000000449 0.000003567 0.000000544 42 1 0.000000224 -0.000003054 0.000003467 43 1 0.000000543 -0.000003809 -0.000002012 44 1 -0.000000376 0.000001183 0.000006090 45 1 0.000000378 -0.000002641 -0.000001634 46 1 -0.000000190 0.000001934 -0.000000648 47 1 0.000000237 -0.000001326 -0.000001090 48 1 -0.000000372 0.000003275 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000026 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= -2.23D-11 DEPred=-5.12D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.03979996D-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= 4.19018969D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 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-3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.917976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714663 2.562759 2 9 0 -3.569176 -1.142511 1.732025 3 9 0 -7.010379 -1.112135 -1.438037 4 8 0 -0.873535 0.290059 -1.258578 5 7 0 -2.130555 2.040722 0.730547 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823200 2.743064 -0.382395 8 7 0 -3.484581 3.761606 0.750834 9 7 0 8.660753 0.930120 -1.670609 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562347 0.256227 12 6 0 -1.438029 0.801601 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805336 -2.513837 -0.940638 15 6 0 0.478390 -1.383428 0.866272 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519361 -0.242654 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851016 -0.456753 -2.113539 21 6 0 -3.121975 2.659733 1.390056 22 6 0 2.404190 -1.316170 2.361075 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665497 3.762674 -0.326747 26 6 0 5.113887 -0.523082 1.273426 27 6 0 4.033623 -0.211636 -0.863693 28 6 0 6.325802 -0.139697 0.723534 29 6 0 5.240592 0.173381 -1.425477 30 6 0 6.396679 0.211797 -0.633150 31 6 0 7.644515 0.607689 -1.204989 32 1 0 -1.527091 -2.012022 1.021018 33 1 0 -0.380019 1.026586 1.182308 34 1 0 -1.859193 0.401375 1.947537 35 1 0 -0.152173 -2.100698 -1.710643 36 1 0 -1.796859 -2.678084 -1.370172 37 1 0 -0.403985 -3.479851 -0.623412 38 1 0 -1.072146 1.245336 -1.315327 39 1 0 -2.815608 0.095422 -2.522216 40 1 0 -5.989094 -1.482406 0.935022 41 1 0 -5.210902 -0.286367 -3.121926 42 1 0 -3.535381 2.283107 2.315326 43 1 0 3.087303 -1.361158 3.197149 44 1 0 -2.679782 4.528952 -1.089791 45 1 0 5.081120 -0.792693 2.323750 46 1 0 3.135069 -0.242891 -1.469303 47 1 0 7.219530 -0.111071 1.337590 48 1 0 5.294169 0.445132 -2.474390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811784 7 N 5.930785 4.755722 6.548569 2.772507 1.351440 8 N 7.156590 5.002025 6.401231 4.786120 2.189804 9 N 9.352697 12.862538 15.805356 9.564627 11.110865 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672693 2.969938 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661236 21 C 5.959379 3.843695 6.111038 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618804 25 C 7.072918 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551447 7.703878 27 C 4.977163 8.087449 11.095528 4.948518 6.753652 28 C 6.077530 9.996663 13.545174 7.479566 8.732940 29 C 6.294672 9.450577 12.318239 6.117517 7.903747 30 C 6.767082 10.331817 13.496289 7.297485 8.827137 31 C 8.191656 11.723315 14.757304 8.524138 10.067367 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596913 2.072905 34 H 3.416388 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934447 2.537803 5.198535 36 H 4.784363 3.888794 5.444042 3.110443 5.176051 37 H 3.821343 4.585812 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390254 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325148 3.851488 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866902 3.475089 6.139301 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186134 6.699474 44 H 8.006084 6.396809 7.120197 4.610774 3.131544 45 H 4.433168 8.677565 12.667180 7.033019 7.910423 46 H 4.909700 7.483630 10.182666 4.049364 6.146628 47 H 6.775565 10.845074 14.532603 8.508742 9.613678 48 H 7.118542 9.938481 12.445923 6.288308 8.242818 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717255 12.703930 0.000000 10 C 3.235760 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587866 2.428952 3.609079 10.453274 1.547258 13 C 4.676124 3.424843 4.416670 11.841366 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525188 4.317746 4.702918 12.939638 2.577686 17 C 5.504701 3.703668 4.731844 12.236849 2.548755 18 C 1.377609 5.989351 7.754172 6.865816 4.444595 19 C 6.855669 5.240293 5.255603 14.236370 3.867901 20 C 6.839786 4.733218 5.278857 13.589978 3.844840 21 C 6.058013 2.198941 1.324467 12.296012 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816462 23 C 7.399787 5.388331 5.502385 14.509182 4.332998 24 C 2.454815 6.710203 8.605054 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752160 4.127460 26 C 3.746092 7.844274 9.621086 4.833157 6.830103 27 C 2.830747 6.577559 8.655446 4.833741 5.641652 28 C 4.880646 8.714334 10.557676 3.511186 7.934388 29 C 4.216399 7.588706 9.681960 3.511445 6.933085 30 C 5.073935 8.604452 10.590366 2.591977 7.984429 31 C 6.468496 9.740335 11.731548 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480718 2.160943 34 H 4.072877 3.303541 3.919839 11.137316 2.194398 35 H 2.799423 5.293260 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792946 1.917716 4.052220 9.744481 1.934181 39 H 5.279600 3.545943 4.959969 11.538146 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581751 5.306505 5.862128 14.000320 4.714281 42 H 6.411566 3.228129 2.153178 12.902091 4.016853 43 H 3.359285 7.332858 8.684286 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912040 4.961052 45 H 4.111186 8.215500 9.827866 5.633539 7.108120 46 H 2.449407 5.889120 8.048899 5.652403 4.881272 47 H 5.847215 9.637189 11.398242 3.494347 8.904610 48 H 4.844644 7.766201 9.923080 3.495020 7.271925 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439129 22 C 3.914234 4.585995 6.197329 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942829 5.583221 7.054537 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689084 8.337987 6.625888 4.732209 27 C 5.223852 5.876622 7.086701 5.359252 4.123780 28 C 7.366349 7.826512 9.445898 7.697996 5.979922 29 C 6.586737 7.141844 8.356894 6.633963 5.509478 30 C 7.548959 8.030046 9.459899 7.706663 6.310242 31 C 8.923371 9.354426 10.760410 9.011869 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943552 6.408207 5.626153 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835680 8.595080 6.947585 4.863984 46 H 4.570928 5.313026 6.256324 4.578589 3.716676 47 H 8.305853 8.711125 10.422620 8.681134 6.876337 48 H 7.049106 7.595973 8.616035 6.950673 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827699 4.543819 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342230 7.250695 5.585239 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975467 28 C 10.326675 10.156573 3.780619 11.685547 11.535630 29 C 9.462904 8.776596 3.762792 10.744854 10.134647 30 C 10.483252 9.991346 4.273867 11.805499 11.364381 31 C 11.829931 11.210466 5.702423 13.137652 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994397 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938807 5.077771 4.220677 39 H 3.352771 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803156 7.102595 4.405539 5.371459 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798578 4.892435 7.953255 6.368214 5.533496 45 H 9.240331 9.540981 2.745890 10.611607 10.883461 46 H 7.391801 6.661225 2.670874 8.643301 8.014882 47 H 11.250935 11.180284 4.655777 12.619524 12.558976 48 H 9.811075 8.868338 4.630101 11.037148 10.191584 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078014 8.854796 0.000000 24 C 7.823423 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632890 7.946838 0.000000 26 C 8.830251 3.025628 11.106182 1.403779 9.024803 27 C 8.032853 3.778118 9.783944 1.403216 7.807795 28 C 9.876312 4.409611 12.213751 2.425955 9.857740 29 C 9.167426 4.960032 11.019378 2.426836 8.751942 30 C 10.034467 5.219198 12.180152 2.803776 9.737846 31 C 11.263323 6.624126 13.451895 4.232350 10.817652 32 H 4.950267 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663789 3.871284 34 H 2.646806 4.614912 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727701 4.901451 6.527717 36 H 6.153624 5.781508 4.316248 6.398546 6.582297 37 H 7.009709 4.634062 5.932964 5.355654 7.593195 38 H 3.677148 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058137 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850647 5.539570 42 H 1.081145 6.945171 5.175751 8.213063 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471494 44 H 3.136743 8.480607 6.223377 8.508397 1.081491 45 H 8.948844 2.727888 11.342884 2.165832 9.369450 46 H 7.466711 4.044491 8.888289 2.147339 7.141188 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522073 5.902193 11.179454 3.409985 8.886773 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709008 5.019916 6.821929 6.254580 7.062818 34 H 7.066320 6.557749 8.293677 7.863596 8.651895 35 H 6.254992 4.669772 7.192698 5.859580 7.028235 36 H 7.706559 6.350938 8.763825 7.593394 8.719442 37 H 6.541207 5.516460 7.632884 6.771312 7.738048 38 H 6.935124 5.328753 7.797749 6.404052 7.570793 39 H 8.812850 7.053860 9.703378 8.130884 9.404697 40 H 11.149484 10.261827 12.389683 11.593940 12.599081 41 H 11.223921 9.516640 12.161603 10.598256 11.881839 42 H 9.152600 8.580194 10.278458 9.770479 10.565493 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583795 8.221564 10.304609 9.045221 10.061237 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382590 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527046 1.776031 37 H 9.045693 2.473871 4.854809 4.877635 1.774132 38 H 8.740649 4.034336 2.600975 3.460924 3.492644 39 H 10.555173 4.319272 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438281 41 H 13.028266 5.806233 6.602098 6.116077 5.556460 42 H 11.840174 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397765 5.926849 44 H 11.044487 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868280 7.052324 6.736064 46 H 4.596569 5.573802 4.582408 6.085436 3.783603 47 H 2.676179 8.956407 7.685801 9.113608 8.221457 48 H 2.676178 8.048918 6.775392 8.409871 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357784 4.701599 43 H 6.815405 5.592373 6.667628 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154568 45 H 8.031585 6.781811 7.433649 9.307548 11.178278 46 H 5.501264 4.870148 4.465331 6.052573 9.516697 47 H 9.757910 8.562254 8.810772 10.753824 13.285721 48 H 7.826650 7.162442 6.520254 8.117454 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654934 9.149028 2.249730 10.010184 0.000000 46 H 8.508130 8.074589 4.798810 7.531734 4.298448 47 H 13.207333 11.061473 4.700637 11.199035 2.451514 48 H 10.550398 10.211782 6.348172 9.065241 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114616915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3064 361. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000398 -0.000003162 -0.000002099 2 9 0.000000309 -0.000002319 -0.000000746 3 9 -0.000000153 0.000001417 -0.000000203 4 8 -0.000000202 0.000001460 0.000000584 5 7 0.000000059 -0.000001043 0.000002941 6 7 0.000000077 -0.000000241 -0.000001262 7 7 -0.000000210 0.000000381 0.000003704 8 7 -0.000000030 -0.000001113 0.000005234 9 7 -0.000000297 0.000002442 -0.000000023 10 6 0.000000016 0.000000035 0.000000131 11 6 0.000000100 -0.000000354 -0.000001664 12 6 0.000000123 -0.000001397 0.000001329 13 6 -0.000000027 0.000000442 -0.000000048 14 6 -0.000000014 0.000001099 -0.000002859 15 6 0.000000253 -0.000001058 -0.000001712 16 6 0.000000089 -0.000000793 -0.000000370 17 6 -0.000000262 0.000001981 0.000000326 18 6 0.000000173 -0.000001176 -0.000001599 19 6 0.000000053 -0.000000481 -0.000000508 20 6 -0.000000307 0.000002338 0.000000289 21 6 0.000000025 -0.000001831 0.000003873 22 6 0.000000468 -0.000002812 -0.000001866 23 6 -0.000000118 0.000001109 -0.000000159 24 6 0.000000130 -0.000000445 -0.000001136 25 6 -0.000000243 0.000000236 0.000005178 26 6 0.000000140 -0.000001357 -0.000001348 27 6 -0.000000129 0.000001211 -0.000000682 28 6 0.000000085 -0.000000653 -0.000000876 29 6 -0.000000326 0.000001968 -0.000000500 30 6 -0.000000108 0.000001063 -0.000000563 31 6 -0.000000133 0.000001834 -0.000000305 32 1 0.000000247 -0.000001354 -0.000002132 33 1 0.000000116 -0.000001487 0.000001433 34 1 0.000000267 -0.000002498 0.000000880 35 1 -0.000000161 0.000002067 -0.000002440 36 1 -0.000000081 0.000001573 -0.000002912 37 1 0.000000068 0.000000723 -0.000004105 38 1 -0.000000259 0.000001559 0.000001800 39 1 -0.000000373 0.000002935 0.000000648 40 1 0.000000209 -0.000001452 -0.000000815 41 1 -0.000000448 0.000003567 0.000000534 42 1 0.000000242 -0.000003038 0.000003461 43 1 0.000000544 -0.000003817 -0.000001992 44 1 -0.000000377 0.000001185 0.000006077 45 1 0.000000404 -0.000002643 -0.000001617 46 1 -0.000000183 0.000001939 -0.000000646 47 1 0.000000221 -0.000001326 -0.000001100 48 1 -0.000000373 0.000003285 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 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 0.000000023 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.10456118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000603 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.594614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714729 2.562759 2 9 0 -3.569169 -1.142460 1.732052 3 9 0 -7.010397 -1.112113 -1.437982 4 8 0 -0.873533 0.290001 -1.258610 5 7 0 -2.130508 2.040725 0.730491 6 7 0 1.550223 -1.017796 0.229955 7 7 0 -1.823160 2.743034 -0.382474 8 7 0 -3.484504 3.761634 0.750757 9 7 0 8.660703 0.930263 -1.670570 10 6 0 -1.561264 -0.209919 -0.138856 11 6 0 -0.886751 -1.562372 0.256236 12 6 0 -1.437998 0.801600 1.025465 13 6 0 -3.038200 -0.457656 -0.476209 14 6 0 -0.805355 -2.513883 -0.940613 15 6 0 0.478381 -1.383459 0.866281 16 6 0 -3.968976 -0.907345 0.461969 17 6 0 -3.519370 -0.242692 -1.770082 18 6 0 2.652123 -0.968673 1.055310 19 6 0 -5.304188 -1.134692 0.170955 20 6 0 -4.851031 -0.456780 -2.113520 21 6 0 -3.121907 2.659770 1.390001 22 6 0 2.404188 -1.316229 2.361078 23 6 0 -5.722454 -0.899755 -1.130573 24 6 0 3.948801 -0.565560 0.491519 25 6 0 -2.665437 3.762661 -0.326837 26 6 0 5.113900 -0.523214 1.273406 27 6 0 4.033573 -0.211481 -0.863640 28 6 0 6.325806 -0.139791 0.723520 29 6 0 5.240533 0.173573 -1.425417 30 6 0 6.396646 0.211866 -0.633123 31 6 0 7.644473 0.607798 -1.204955 32 1 0 -1.527106 -2.012028 1.021034 33 1 0 -0.379983 1.026572 1.182256 34 1 0 -1.859159 0.401400 1.947512 35 1 0 -0.152184 -2.100764 -1.710622 36 1 0 -1.796878 -2.678123 -1.370148 37 1 0 -0.404017 -3.479897 -0.623370 38 1 0 -1.072134 1.245278 -1.315379 39 1 0 -2.815617 0.095354 -2.522227 40 1 0 -5.989098 -1.482339 0.935078 41 1 0 -5.210922 -0.286415 -3.121908 42 1 0 -3.535305 2.283175 2.315286 43 1 0 3.087302 -1.361225 3.197150 44 1 0 -2.679722 4.528921 -1.089900 45 1 0 5.081163 -0.792962 2.323696 46 1 0 3.134997 -0.242641 -1.469223 47 1 0 7.219556 -0.111266 1.337549 48 1 0 5.294081 0.445451 -2.474299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611123 4.273459 6.297555 0.000000 5 N 5.076068 3.633942 6.201289 2.932839 0.000000 6 N 2.562360 5.336666 8.722106 3.130616 4.811743 7 N 5.930833 4.755715 6.548564 2.772504 1.351440 8 N 7.156634 5.002024 6.401243 4.786121 2.189804 9 N 9.352698 12.862495 15.805340 9.564586 11.110736 10 C 3.861597 2.898552 5.674040 1.405967 2.478952 11 C 2.833203 3.090263 6.369627 2.392952 3.841115 12 C 3.672733 2.969936 6.386119 2.407770 1.449832 13 C 5.017688 2.372194 4.139043 2.420108 2.919236 14 C 3.916118 4.081986 6.380822 2.822682 5.029222 15 C 1.749959 4.146119 7.839966 3.023790 4.306946 16 C 5.229516 1.352123 3.591934 3.738422 3.484708 17 C 6.259434 3.616214 3.612957 2.746965 3.660027 18 C 2.538004 6.260403 9.980049 4.400993 5.659995 19 C 6.536682 2.333962 2.345280 4.868686 4.524224 20 C 7.405273 4.111174 2.355563 4.136307 4.661241 21 C 5.959419 3.843695 6.111051 4.205488 1.342028 22 C 1.711999 6.008898 10.154257 5.140581 5.872940 23 C 7.497775 3.590287 1.341042 4.994391 5.001205 24 C 3.979136 7.641440 11.141172 5.200947 6.618748 25 C 7.072966 5.395921 6.623952 4.017274 2.090252 26 C 4.702435 8.717195 12.437725 6.551472 7.703894 27 C 4.977161 8.087398 11.095507 4.948452 6.753486 28 C 6.077532 9.996649 13.545177 7.479575 8.732923 29 C 6.294671 9.450523 12.318216 6.117449 7.903571 30 C 6.767082 10.331782 13.496278 7.297455 8.827034 31 C 8.191656 11.723275 14.757290 8.524102 10.067248 32 H 2.767170 2.330604 6.076438 3.305038 4.107715 33 H 3.271194 3.895879 7.443253 2.596913 2.072905 34 H 3.416421 2.313884 6.347248 3.356053 2.059651 35 H 4.384907 4.944303 6.934469 2.537797 5.198532 36 H 4.784348 3.888819 5.444058 3.110429 5.176053 37 H 3.821308 4.585827 7.065002 3.851766 5.940621 38 H 5.208372 4.606876 6.390250 0.977354 2.436898 39 H 6.469747 4.494320 4.497749 2.325146 3.851495 40 H 6.938203 2.570359 2.609891 5.841443 5.229011 41 H 8.360962 5.195103 2.599133 4.755741 5.453944 42 H 5.866937 3.475095 6.139322 4.881650 2.131622 43 H 2.446121 6.819308 11.113507 6.186159 6.699494 44 H 8.006134 6.396802 7.120195 4.610772 3.131545 45 H 4.433172 8.677582 12.667199 7.033075 7.910518 46 H 4.909695 7.483560 10.182632 4.049245 6.146385 47 H 6.775568 10.845072 14.532613 8.508770 9.613703 48 H 7.118540 9.938413 12.445889 6.288206 8.242579 6 7 8 9 10 6 N 0.000000 7 N 5.089070 0.000000 8 N 6.961513 2.254289 0.000000 9 N 7.613531 10.717122 12.703761 0.000000 10 C 3.235745 2.974537 4.501499 10.398787 0.000000 11 C 2.497218 4.452116 5.944570 10.053840 1.562112 12 C 3.587827 2.428953 3.609080 10.453177 1.547258 13 C 4.676115 3.424840 4.416677 11.841332 1.535096 14 C 3.026095 5.383551 7.029984 10.099565 2.553911 15 C 1.299024 4.887170 6.495366 8.873517 2.558838 16 C 5.525178 4.317741 4.702922 12.939603 2.577687 17 C 5.504699 3.703667 4.731857 12.236826 2.548755 18 C 1.377608 5.989336 7.754144 6.865815 4.444589 19 C 6.855662 5.240287 5.255609 14.236342 3.867902 20 C 6.839786 4.733217 5.278872 13.589961 3.844841 21 C 6.057970 2.198941 1.324467 12.295860 3.606677 22 C 2.315168 6.471102 7.940688 7.774631 4.816472 23 C 7.399784 5.388327 5.502396 14.509162 4.332998 24 C 2.454813 6.710155 8.604988 5.395752 5.557398 25 C 6.398014 1.323694 1.353544 11.752002 4.127460 26 C 3.746090 7.844304 9.621103 4.833157 6.830114 27 C 2.830745 6.577385 8.655252 4.833741 5.641588 28 C 4.880644 8.714330 10.557653 3.511186 7.934386 29 C 4.216397 7.588518 9.681744 3.511445 6.933019 30 C 5.073932 8.604350 10.590236 2.591977 7.984394 31 C 6.468493 9.740215 11.731395 1.163402 9.303270 32 H 3.329303 4.966699 6.102428 10.940441 2.143387 33 H 2.968504 2.734480 4.159904 9.480607 2.160942 34 H 4.072838 3.303541 3.919840 11.137222 2.194398 35 H 2.799437 5.293252 7.178471 9.319641 2.833946 36 H 4.064493 5.510458 6.986901 11.066694 2.768325 37 H 3.257170 6.387243 7.988579 10.134855 3.502389 38 H 3.792931 1.917713 4.052220 9.744409 1.934181 39 H 5.279600 3.545945 4.959984 11.538124 2.710544 40 H 7.586459 6.078220 5.814311 15.074041 4.730549 41 H 7.581754 5.306505 5.862145 14.000309 4.714282 42 H 6.411522 3.228129 2.153177 12.901939 4.016860 43 H 3.359285 7.332890 8.684305 7.746510 5.836404 44 H 7.099332 2.103221 2.150446 11.911874 4.961052 45 H 4.111185 8.215613 9.827977 5.633539 7.108161 46 H 2.449404 5.888854 8.048622 5.652404 4.881170 47 H 5.847213 9.637231 11.398271 3.494347 8.904623 48 H 4.844642 7.765935 9.922782 3.495020 7.271834 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530099 0.000000 14 C 1.531158 3.906165 3.070723 0.000000 15 C 1.505906 2.910727 3.876305 2.488112 0.000000 16 C 3.157768 3.105459 1.395974 3.815325 4.491007 17 C 3.574661 3.638371 1.397083 3.634860 4.922781 18 C 3.676224 4.456887 5.914935 4.280833 2.221020 19 C 4.438911 4.407589 2.451918 4.835003 5.829534 20 C 4.749062 4.804742 2.442773 4.687737 6.175806 21 C 4.909972 2.534015 3.634294 6.129018 5.439123 22 C 3.914234 4.586006 6.197333 4.757804 2.438784 23 C 5.074083 5.089172 2.798010 5.178741 6.532362 24 C 4.942829 5.583173 7.054525 5.333757 3.585138 25 C 5.644438 3.478968 4.239379 6.575076 6.147331 26 C 6.174325 6.689093 8.337996 6.625875 4.732209 27 C 5.223850 5.876490 7.086654 5.359309 4.123777 28 C 7.366347 7.826495 9.445898 7.697993 5.979921 29 C 6.586734 7.141709 8.356845 6.634019 5.509475 30 C 7.548957 8.029965 9.459873 7.706690 6.310240 31 C 8.923368 9.354336 10.760379 9.011901 7.720621 32 H 1.094149 2.815042 2.634619 2.149615 2.107375 33 H 2.795882 1.092973 3.466923 4.149980 2.577766 34 H 2.768103 1.089820 2.828876 4.236820 3.133509 35 H 2.167484 4.190848 3.542974 1.090969 2.748194 36 H 2.172178 4.239838 2.696383 1.092975 3.443047 37 H 2.164172 4.703083 4.011797 1.093114 2.718959 38 H 3.222925 2.410448 2.733058 3.787204 3.751533 39 H 3.766754 3.870754 2.131092 3.653871 4.951697 40 H 5.147930 5.092844 3.427755 5.608342 6.468601 41 H 5.633682 5.711343 3.427793 5.397100 7.034012 42 H 5.103210 2.873569 3.943566 6.408219 5.626144 43 H 4.947983 5.465561 7.199429 5.796764 3.498558 44 H 6.490815 4.462014 5.036970 7.289487 6.982585 45 H 6.362577 6.835751 8.595113 6.947545 4.863985 46 H 4.570926 5.312833 6.256251 4.578683 3.716672 47 H 8.305851 8.711140 10.422633 8.681117 6.876337 48 H 7.049104 7.595793 8.615966 6.950753 6.139654 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647914 6.826215 0.000000 19 C 1.385340 2.783678 8.007029 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781941 4.309105 6.827667 4.543827 4.997741 22 C 6.662659 7.301199 1.373790 8.015526 8.567314 23 C 2.368740 2.386270 8.655424 1.387125 1.386287 24 C 7.925206 7.809780 1.470284 9.276016 9.177968 25 C 4.912269 4.342235 7.250676 5.585237 5.076686 26 C 9.127137 9.158322 2.511244 10.494087 10.524995 27 C 8.141391 7.607204 2.482763 9.440152 8.975441 28 C 10.326669 10.156580 3.780619 11.685542 11.535638 29 C 9.462857 8.776558 3.762792 10.744817 10.134618 30 C 10.483224 9.991330 4.273867 11.805476 11.364369 31 C 11.829899 11.210446 5.702422 13.137626 12.573640 32 H 2.737811 3.858756 4.307634 3.969723 4.826251 33 H 4.140014 4.492558 3.631912 5.471890 5.749151 34 H 2.893265 4.122094 4.798415 4.169408 5.116615 35 H 4.551077 3.846285 4.098310 5.569270 4.994414 36 H 3.348181 3.009693 5.347773 4.130181 3.849002 37 H 4.528236 4.636795 4.296999 5.490229 5.579938 38 H 4.022990 2.899961 4.938809 5.077768 4.220674 39 H 3.352771 1.084097 6.620204 3.867716 2.148209 40 H 2.152984 3.867062 8.657309 1.083441 3.411878 41 H 3.843456 2.165801 8.929843 3.401649 1.084155 42 H 3.715141 4.803175 7.102557 4.405556 5.371481 43 H 7.581443 8.341020 2.220576 8.923355 9.593662 44 H 5.798574 4.892438 7.953240 6.368209 5.533498 45 H 9.240354 9.541016 2.745891 10.611626 10.883491 46 H 7.391737 6.661165 2.670872 8.643251 8.014837 47 H 11.250940 11.180303 4.655777 12.619529 12.558994 48 H 9.811013 8.868280 4.630100 11.037098 10.191540 21 22 23 24 25 21 C 0.000000 22 C 6.876720 0.000000 23 C 5.078027 8.854794 0.000000 24 C 7.823358 2.538618 9.812036 0.000000 25 C 2.090996 7.662971 5.632891 7.946782 0.000000 26 C 8.830259 3.025631 11.106190 1.403779 9.024832 27 C 8.032674 3.778117 9.783917 1.403216 7.807605 28 C 9.876285 4.409613 12.213753 2.425954 9.857730 29 C 9.167232 4.960031 11.019349 2.426836 8.751731 30 C 10.034346 5.219199 12.180137 2.803776 9.737726 31 C 11.263184 6.624127 13.451877 4.232350 10.817509 32 H 4.950275 4.211285 4.844328 5.688428 6.038178 33 H 3.198224 3.824912 6.132039 4.663729 3.871285 34 H 2.646807 4.614912 5.108097 6.065255 4.137732 35 H 6.410600 4.871270 5.727721 4.901465 6.527714 36 H 6.153635 5.781501 4.316264 6.398559 6.582294 37 H 7.009714 4.634048 5.932972 5.355685 7.593194 38 H 3.677150 5.671197 5.124529 5.635051 3.138956 39 H 4.687810 7.285987 3.372928 7.434839 4.276848 40 H 5.058143 8.515182 2.162733 9.989948 6.336337 41 H 5.779386 9.439997 2.145523 9.850650 5.539578 42 H 1.081145 6.945169 5.175771 8.212993 3.150613 43 H 7.615015 1.080595 9.826186 2.948847 8.471523 44 H 3.136743 8.480634 6.223375 8.508344 1.081491 45 H 8.948939 2.727894 11.342907 2.165832 9.369570 46 H 7.466458 4.044488 8.888247 2.147339 7.140906 47 H 10.706411 5.068266 13.198825 3.408811 10.746655 48 H 9.521810 5.902192 11.179411 3.409985 8.886473 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403269 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810522 6.141263 8.078490 7.520832 8.394509 33 H 5.709019 5.019755 6.821909 6.254420 7.062723 34 H 7.066320 6.557628 8.293653 7.863471 8.651816 35 H 6.254976 4.669831 7.192691 5.859637 7.028260 36 H 7.706547 6.350987 8.763822 7.593444 8.719466 37 H 6.541188 5.516564 7.632885 6.771416 7.738102 38 H 6.935156 5.328645 7.797759 6.403938 7.570739 39 H 8.812871 7.053826 9.703390 8.130846 9.404684 40 H 11.149482 10.261793 12.389675 11.593903 12.599057 41 H 11.223939 9.516621 12.161616 10.598234 11.881833 42 H 9.152599 8.580022 10.278423 9.770292 10.565372 43 H 2.917216 4.325200 4.254251 5.325424 5.300695 44 H 9.583831 8.221370 10.304605 9.045001 10.061116 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410720 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382485 3.251918 0.000000 34 H 10.014972 2.606387 1.778881 0.000000 35 H 8.269212 3.059450 4.266247 4.749372 0.000000 36 H 9.998184 2.496840 4.716686 4.527053 1.776031 37 H 9.045755 2.473870 4.854804 4.877636 1.774132 38 H 8.740584 4.034337 2.600978 3.460924 3.492639 39 H 10.555155 4.319262 4.530196 4.581162 3.546197 40 H 13.957889 4.494145 6.149626 4.650795 6.438303 41 H 13.028258 5.806222 6.602100 6.116079 5.556475 42 H 11.840034 4.914948 3.580344 2.546723 6.846339 43 H 6.635013 5.143130 4.667273 5.397769 5.926838 44 H 11.044340 6.969116 4.766334 5.189954 7.122251 45 H 4.580837 6.844872 5.868365 7.052382 6.736022 46 H 4.596570 5.573807 4.582176 6.085266 3.783709 47 H 2.676179 8.956405 7.685818 9.113614 8.221436 48 H 2.676178 8.048923 6.775183 8.409709 6.060381 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990155 4.822089 0.000000 39 H 3.171324 4.712101 2.412165 0.000000 40 H 4.931397 6.132873 6.056483 4.951066 0.000000 41 H 4.521574 6.288669 4.768563 2.498570 4.300573 42 H 6.420205 7.187048 4.508455 5.357802 4.701614 43 H 6.815398 5.592357 6.667660 8.347296 9.354821 44 H 7.266322 8.338923 3.662988 4.661174 7.154561 45 H 8.031549 6.781742 7.433731 9.307589 11.178291 46 H 5.501344 4.870310 4.465146 6.052509 9.516650 47 H 9.757893 8.562228 8.810810 10.753849 13.285721 48 H 7.826722 7.162585 6.520086 8.117393 11.943633 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485524 7.610404 0.000000 44 H 5.807193 4.167815 9.291457 0.000000 45 H 11.654965 9.149110 2.249740 10.010315 0.000000 46 H 8.508093 8.074353 4.798807 7.531444 4.298448 47 H 13.207355 11.061480 4.700643 11.199087 2.451514 48 H 10.550361 10.211533 6.348172 9.064922 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741232 0.0623016 0.0594977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3129583988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000595 -0.000003196 -0.000001988 2 9 0.000000341 -0.000002324 -0.000000784 3 9 -0.000000148 0.000001421 -0.000000218 4 8 -0.000000216 0.000001564 0.000000664 5 7 0.000000050 -0.000000989 0.000002816 6 7 0.000000012 -0.000000219 -0.000001434 7 7 -0.000000192 0.000000380 0.000003909 8 7 -0.000000068 -0.000000979 0.000005360 9 7 -0.000000223 0.000002438 -0.000000046 10 6 -0.000000066 0.000000173 -0.000000027 11 6 0.000000171 -0.000000439 -0.000001669 12 6 0.000000091 -0.000001340 0.000001322 13 6 -0.000000039 0.000000370 0.000000223 14 6 -0.000000034 0.000001157 -0.000002822 15 6 0.000000126 -0.000001020 -0.000001775 16 6 0.000000194 -0.000000745 -0.000000532 17 6 -0.000000298 0.000001986 0.000000297 18 6 0.000000327 -0.000001278 -0.000001386 19 6 0.000000049 -0.000000493 -0.000000514 20 6 -0.000000199 0.000002376 0.000000250 21 6 0.000000034 -0.000001954 0.000003811 22 6 0.000000323 -0.000002728 -0.000001895 23 6 -0.000000204 0.000001048 -0.000000074 24 6 0.000000037 -0.000000441 -0.000001201 25 6 -0.000000211 0.000000117 0.000005005 26 6 0.000000182 -0.000001367 -0.000001270 27 6 -0.000000111 0.000001205 -0.000000639 28 6 0.000000213 -0.000000542 -0.000001177 29 6 -0.000000084 0.000002000 -0.000000463 30 6 -0.000000101 0.000001024 -0.000000511 31 6 -0.000000379 0.000001795 -0.000000218 32 1 0.000000202 -0.000001351 -0.000002136 33 1 0.000000140 -0.000001522 0.000001436 34 1 0.000000279 -0.000002522 0.000000898 35 1 -0.000000157 0.000002061 -0.000002448 36 1 -0.000000091 0.000001573 -0.000002917 37 1 0.000000082 0.000000706 -0.000004094 38 1 -0.000000228 0.000001483 0.000001815 39 1 -0.000000405 0.000002949 0.000000651 40 1 0.000000207 -0.000001456 -0.000000829 41 1 -0.000000451 0.000003567 0.000000551 42 1 0.000000230 -0.000003076 0.000003448 43 1 0.000000508 -0.000003807 -0.000002025 44 1 -0.000000373 0.000001200 0.000006100 45 1 0.000000352 -0.000002631 -0.000001605 46 1 -0.000000244 0.000001911 -0.000000672 47 1 0.000000168 -0.000001329 -0.000001115 48 1 -0.000000387 0.000003242 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 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= -4.32D-11 DEPred=-1.59D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.58013631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38793 0.61207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 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0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14082 -0.00000 -0.00001 0.00000 -0.00000 -3.14082 D102 0.00241 -0.00000 -0.00001 -0.00000 -0.00001 0.00240 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 -3.13953 -0.00000 -0.00001 -0.00000 -0.00001 -3.13954 D105 3.14108 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13959 -0.00000 0.00001 0.00000 0.00001 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.285043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714695 2.562757 2 9 0 -3.569172 -1.142489 1.732037 3 9 0 -7.010388 -1.112123 -1.438012 4 8 0 -0.873534 0.290033 -1.258593 5 7 0 -2.130533 2.040723 0.730523 6 7 0 1.550229 -1.017789 0.229947 7 7 0 -1.823181 2.743050 -0.382428 8 7 0 -3.484544 3.761619 0.750803 9 7 0 8.660731 0.930185 -1.670590 10 6 0 -1.561268 -0.209906 -0.138849 11 6 0 -0.886746 -1.562359 0.256229 12 6 0 -1.438014 0.801599 1.025486 13 6 0 -3.038200 -0.457649 -0.476212 14 6 0 -0.805345 -2.513858 -0.940629 15 6 0 0.478386 -1.383443 0.866274 16 6 0 -3.968976 -0.907359 0.461956 17 6 0 -3.519366 -0.242670 -1.770084 18 6 0 2.652127 -0.968657 1.055303 19 6 0 -5.304185 -1.134712 0.170932 20 6 0 -4.851023 -0.456763 -2.113530 21 6 0 -3.121943 2.659749 1.390034 22 6 0 2.404189 -1.316198 2.361075 23 6 0 -5.722448 -0.899759 -1.130593 24 6 0 3.948809 -0.565557 0.491511 25 6 0 -2.665469 3.762668 -0.326785 26 6 0 5.113890 -0.523132 1.273419 27 6 0 4.033602 -0.211575 -0.863672 28 6 0 6.325801 -0.139730 0.723530 29 6 0 5.240568 0.173459 -1.425452 30 6 0 6.396664 0.211828 -0.633138 31 6 0 7.644496 0.607738 -1.204973 32 1 0 -1.527098 -2.012026 1.021024 33 1 0 -0.380002 1.026578 1.182285 34 1 0 -1.859177 0.401384 1.947526 35 1 0 -0.152179 -2.100727 -1.710636 36 1 0 -1.796869 -2.678101 -1.370163 37 1 0 -0.404000 -3.479872 -0.623396 38 1 0 -1.072140 1.245310 -1.315350 39 1 0 -2.815613 0.095393 -2.522221 40 1 0 -5.989096 -1.482375 0.935047 41 1 0 -5.210912 -0.286386 -3.121917 42 1 0 -3.535345 2.283136 2.315310 43 1 0 3.087302 -1.361190 3.197148 44 1 0 -2.679754 4.528939 -1.089836 45 1 0 5.081135 -0.792797 2.323730 46 1 0 3.135041 -0.242795 -1.469272 47 1 0 7.219538 -0.111141 1.337576 48 1 0 5.294134 0.445260 -2.474353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611107 4.273459 6.297555 0.000000 5 N 5.076043 3.633944 6.201287 2.932839 0.000000 6 N 2.562360 5.336674 8.722107 3.130620 4.811765 7 N 5.930807 4.755719 6.548567 2.772506 1.351440 8 N 7.156609 5.002025 6.401237 4.786121 2.189804 9 N 9.352697 12.862518 15.805350 9.564609 11.110806 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081977 6.380815 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023785 4.306948 16 C 5.229514 1.352123 3.591934 3.738422 3.484708 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538005 6.260411 9.980050 4.400989 5.660007 19 C 6.536683 2.333962 2.345280 4.868687 4.524223 20 C 7.405271 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843695 6.111044 4.205486 1.342028 22 C 1.711999 6.008902 10.154258 5.140569 5.872931 23 C 7.497775 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641452 11.141175 5.200951 6.618777 25 C 7.072939 5.395923 6.623951 4.017274 2.090252 26 C 4.702433 8.717195 12.437720 6.551456 7.703879 27 C 4.977162 8.087427 11.095520 4.948491 6.753582 28 C 6.077531 9.996654 13.545174 7.479568 8.732926 29 C 6.294672 9.450554 12.318230 6.117489 7.903672 30 C 6.767082 10.331801 13.496285 7.297472 8.827090 31 C 8.191656 11.723296 14.757298 8.524122 10.067313 32 H 2.767172 2.330601 6.076442 3.305038 4.107712 33 H 3.271165 3.895880 7.443252 2.596913 2.072905 34 H 3.416402 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944295 6.934457 2.537800 5.198533 36 H 4.784356 3.888806 5.444049 3.110437 5.176052 37 H 3.821327 4.585819 7.064997 3.851769 5.940621 38 H 5.208351 4.606877 6.390252 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851492 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866917 3.475091 6.139310 4.881647 2.131622 43 H 2.446120 6.819312 11.113509 6.186145 6.699481 44 H 8.006106 6.396805 7.120196 4.610773 3.131544 45 H 4.433169 8.677569 12.667186 7.033040 7.910455 46 H 4.909698 7.483602 10.182653 4.049316 6.146529 47 H 6.775566 10.845070 14.532606 8.508752 9.613681 48 H 7.118541 9.938453 12.445911 6.288266 8.242718 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.961535 2.254290 0.000000 9 N 7.613533 10.717195 12.703853 0.000000 10 C 3.235753 2.974539 4.501497 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587848 2.428953 3.609079 10.453230 1.547258 13 C 4.676120 3.424842 4.416674 11.841351 1.535096 14 C 3.026087 5.383555 7.029982 10.099548 2.553912 15 C 1.299024 4.887169 6.495368 8.873518 2.558837 16 C 5.525184 4.317744 4.702920 12.939622 2.577687 17 C 5.504700 3.703668 4.731850 12.236840 2.548755 18 C 1.377609 5.989343 7.754158 6.865815 4.444592 19 C 6.855665 5.240290 5.255606 14.236358 3.867902 20 C 6.839786 4.733218 5.278865 13.589972 3.844841 21 C 6.057993 2.198941 1.324467 12.295943 3.606675 22 C 2.315168 6.471087 7.940679 7.774630 4.816466 23 C 7.399786 5.388329 5.502391 14.509174 4.332998 24 C 2.454814 6.710180 8.605023 5.395752 5.557408 25 C 6.398034 1.323694 1.353544 11.752089 4.127460 26 C 3.746091 7.844280 9.621086 4.833157 6.830105 27 C 2.830746 6.577486 8.655364 4.833741 5.641626 28 C 4.880645 8.714326 10.557658 3.511186 7.934385 29 C 4.216398 7.588626 9.681868 3.511445 6.933057 30 C 5.073934 8.604406 10.590306 2.591977 7.984413 31 C 6.468495 9.740280 11.731478 1.163402 9.303292 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968531 2.734478 4.159905 9.480667 2.160942 34 H 4.072859 3.303541 3.919839 11.137273 2.194398 35 H 2.799430 5.293256 7.178470 9.319625 2.833946 36 H 4.064487 5.510462 6.986897 11.066678 2.768326 37 H 3.257155 6.387245 7.988577 10.134820 3.502389 38 H 3.792939 1.917715 4.052220 9.744449 1.934181 39 H 5.279600 3.545945 4.959976 11.538137 2.710545 40 H 7.586463 6.078224 5.814309 15.074058 4.730549 41 H 7.581752 5.306506 5.862136 14.000317 4.714281 42 H 6.411545 3.228129 2.153178 12.902021 4.016856 43 H 3.359285 7.332871 8.684293 7.746508 5.836397 44 H 7.099350 2.103221 2.150446 11.911965 4.961052 45 H 4.111186 8.215540 9.827903 5.633539 7.108134 46 H 2.449406 5.889012 8.048787 5.652403 4.881231 47 H 5.847214 9.637199 11.398243 3.494347 8.904613 48 H 4.844643 7.766090 9.922956 3.495020 7.271887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456899 5.914937 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749063 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.585999 6.197330 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178735 6.532363 24 C 4.942829 5.583198 7.054532 5.333749 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689083 8.337989 6.625884 4.732209 27 C 5.223851 5.876566 7.086682 5.359276 4.123779 28 C 7.366348 7.826500 9.445896 7.697997 5.979922 29 C 6.586736 7.141786 8.356874 6.633987 5.509477 30 C 7.548959 8.030009 9.459888 7.706676 6.310241 31 C 8.923370 9.354385 10.760396 9.011884 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828876 4.236819 3.133514 35 H 2.167484 4.190851 3.542968 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751528 39 H 3.766756 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608332 6.468604 41 H 5.633683 5.711342 3.427793 5.397098 7.034011 42 H 5.103207 2.873568 3.943558 6.408213 5.626148 43 H 4.947982 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289489 6.982584 45 H 6.362578 6.835703 8.595092 6.947571 4.863984 46 H 4.570927 5.312947 6.256295 4.578628 3.716675 47 H 8.305853 8.711125 10.422623 8.681130 6.876337 48 H 7.049105 7.595898 8.616007 6.950707 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826213 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781938 4.309097 6.827683 4.543823 4.997732 22 C 6.662660 7.301194 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809782 1.470284 9.276023 9.177969 25 C 4.912270 4.342233 7.250685 5.585238 5.076683 26 C 9.127133 9.158312 2.511244 10.494084 10.524986 27 C 8.141417 7.607225 2.482763 9.440173 8.975457 28 C 10.326670 10.156575 3.780618 11.685544 11.535633 29 C 9.462884 8.776581 3.762792 10.744839 10.134636 30 C 10.483239 9.991339 4.273867 11.805489 11.364376 31 C 11.829916 11.210458 5.702423 13.137640 12.573649 32 H 2.737812 3.858761 4.307634 3.969725 4.826256 33 H 4.140014 4.492557 3.631927 5.471890 5.749150 34 H 2.893265 4.122094 4.798430 4.169408 5.116614 35 H 4.551068 3.846278 4.098308 5.569259 4.994405 36 H 3.348170 3.009694 5.347770 4.130169 3.848999 37 H 4.528230 4.636795 4.296992 5.490222 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803165 7.102576 4.405546 5.371470 43 H 7.581445 8.341015 2.220576 8.923358 9.593659 44 H 5.798576 4.892436 7.953247 6.368212 5.533497 45 H 9.240338 9.540994 2.745891 10.611613 10.883472 46 H 7.391775 6.661202 2.670873 8.643282 8.014865 47 H 11.250935 11.180291 4.655777 12.619524 12.558982 48 H 9.811049 8.868315 4.630101 11.037128 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876714 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823392 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632891 7.946812 0.000000 26 C 8.830247 3.025629 11.106184 1.403779 9.024808 27 C 8.032777 3.778118 9.783933 1.403216 7.807715 28 C 9.876293 4.409611 12.213751 2.425954 9.857728 29 C 9.167343 4.960031 11.019367 2.426836 8.751852 30 C 10.034411 5.219198 12.180146 2.803776 9.737791 31 C 11.263259 6.624126 13.451887 4.232350 10.817587 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663761 3.871284 34 H 2.646807 4.614910 5.108097 6.065282 4.137732 35 H 6.410599 4.871276 5.727710 4.901458 6.527716 36 H 6.153629 5.781505 4.316256 6.398553 6.582295 37 H 7.009711 4.634057 5.932968 5.355669 7.593195 38 H 3.677149 5.671181 5.124531 5.635061 3.138957 39 H 4.687803 7.285979 3.372928 7.434839 4.276843 40 H 5.058139 8.515186 2.162733 9.989956 6.336339 41 H 5.779377 9.439993 2.145523 9.850648 5.539574 42 H 1.081145 6.945168 5.175760 8.213029 3.150613 43 H 7.615007 1.080595 9.826187 2.948847 8.471505 44 H 3.136743 8.480618 6.223376 8.508372 1.081491 45 H 8.948874 2.727890 11.342892 2.165832 9.369492 46 H 7.466607 4.044490 8.888273 2.147339 7.141073 47 H 10.706391 5.068264 13.198817 3.408811 10.746621 48 H 9.521963 5.902193 11.179438 3.409985 8.886649 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.709007 5.019847 6.821915 6.254511 7.062774 34 H 7.066315 6.557697 8.293662 7.863542 8.651859 35 H 6.254988 4.669797 7.192697 5.859604 7.028247 36 H 7.706556 6.350958 8.763826 7.593415 8.719454 37 H 6.541203 5.516504 7.632888 6.771356 7.738073 38 H 6.935134 5.328709 7.797750 6.404004 7.570768 39 H 8.812858 7.053847 9.703382 8.130869 9.404692 40 H 11.149481 10.261813 12.389678 11.593925 12.599070 41 H 11.223928 9.516633 12.161608 10.598248 11.881837 42 H 9.152592 8.580121 10.278436 9.770398 10.565437 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583803 8.221483 10.304600 9.045128 10.061182 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382542 3.251914 0.000000 34 H 10.015020 2.606383 1.778881 0.000000 35 H 8.269197 3.059450 4.266254 4.749373 0.000000 36 H 9.998170 2.496839 4.716688 4.527049 1.776031 37 H 9.045722 2.473871 4.854806 4.877635 1.774132 38 H 8.740620 4.034336 2.600976 3.460924 3.492642 39 H 10.555165 4.319267 4.530195 4.581161 3.546194 40 H 13.957904 4.494146 6.149626 4.650795 6.438292 41 H 13.028263 5.806227 6.602099 6.116078 5.556467 42 H 11.840110 4.914942 3.580345 2.546723 6.846335 43 H 6.635011 5.143130 4.667259 5.397765 5.926845 44 H 11.044420 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868308 7.052342 6.736050 46 H 4.596569 5.573804 4.582312 6.085366 3.783646 47 H 2.676179 8.956406 7.685801 9.113604 8.221451 48 H 2.676178 8.048920 6.775304 8.409803 6.060333 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712104 2.412166 0.000000 40 H 4.931382 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420194 7.187042 4.508453 5.357793 4.701605 43 H 6.815402 5.592366 6.667641 8.347288 9.354826 44 H 7.266326 8.338925 3.662990 4.661171 7.154565 45 H 8.031573 6.781787 7.433679 9.307564 11.178281 46 H 5.501297 4.870214 4.465257 6.052549 9.516679 47 H 9.757906 8.562248 8.810784 10.753834 13.285719 48 H 7.826681 7.162502 6.520185 8.117431 11.943662 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610401 0.000000 44 H 5.807191 4.167815 9.291436 0.000000 45 H 11.654946 9.149053 2.249734 10.010230 0.000000 46 H 8.508117 8.074493 4.798809 7.531617 4.298448 47 H 13.207342 11.061466 4.700639 11.199047 2.451514 48 H 10.550385 10.211677 6.348172 9.065109 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121735748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2960 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3444 3140. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000525 -0.000003112 -0.000002121 2 9 0.000000300 -0.000002321 -0.000000789 3 9 -0.000000188 0.000001409 -0.000000224 4 8 -0.000000202 0.000001496 0.000000612 5 7 -0.000000043 -0.000000988 0.000002960 6 7 0.000000097 -0.000000215 -0.000001459 7 7 -0.000000189 0.000000298 0.000003798 8 7 -0.000000084 -0.000001125 0.000005263 9 7 -0.000000318 0.000002443 -0.000000013 10 6 -0.000000050 0.000000086 0.000000059 11 6 0.000000100 -0.000000399 -0.000001684 12 6 0.000000096 -0.000001305 0.000001297 13 6 -0.000000085 0.000000397 0.000000031 14 6 -0.000000038 0.000001081 -0.000002850 15 6 0.000000128 -0.000001095 -0.000001599 16 6 0.000000128 -0.000000771 -0.000000439 17 6 -0.000000219 0.000001984 0.000000377 18 6 0.000000185 -0.000001217 -0.000001331 19 6 0.000000113 -0.000000479 -0.000000477 20 6 -0.000000293 0.000002351 0.000000255 21 6 0.000000153 -0.000001941 0.000003842 22 6 0.000000376 -0.000002840 -0.000001843 23 6 -0.000000114 0.000001091 -0.000000115 24 6 0.000000072 -0.000000444 -0.000001194 25 6 -0.000000226 0.000000310 0.000005115 26 6 0.000000308 -0.000001354 -0.000001239 27 6 -0.000000090 0.000001263 -0.000000815 28 6 0.000000145 -0.000000595 -0.000001120 29 6 -0.000000114 0.000002000 -0.000000390 30 6 -0.000000134 0.000001043 -0.000000571 31 6 -0.000000264 0.000001790 -0.000000247 32 1 0.000000253 -0.000001350 -0.000002137 33 1 0.000000136 -0.000001501 0.000001439 34 1 0.000000270 -0.000002514 0.000000892 35 1 -0.000000146 0.000002079 -0.000002457 36 1 -0.000000074 0.000001578 -0.000002909 37 1 0.000000072 0.000000722 -0.000004103 38 1 -0.000000254 0.000001533 0.000001803 39 1 -0.000000384 0.000002946 0.000000649 40 1 0.000000205 -0.000001456 -0.000000822 41 1 -0.000000454 0.000003569 0.000000532 42 1 0.000000239 -0.000003028 0.000003426 43 1 0.000000525 -0.000003809 -0.000002043 44 1 -0.000000376 0.000001190 0.000006085 45 1 0.000000364 -0.000002660 -0.000001604 46 1 -0.000000232 0.000001934 -0.000000652 47 1 0.000000185 -0.000001343 -0.000001092 48 1 -0.000000404 0.000003266 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 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= 2.64D-11 DEPred=-2.29D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.26138590D-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: 0.54875 0.45125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94529 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 -0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 -0.00000 0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12090 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 -0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 -0.00000 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0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 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=-7.762501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714693 2.562763 2 9 0 -3.569173 -1.142484 1.732039 3 9 0 -7.010386 -1.112129 -1.438012 4 8 0 -0.873533 0.290028 -1.258593 5 7 0 -2.130531 2.040725 0.730515 6 7 0 1.550228 -1.017789 0.229952 7 7 0 -1.823176 2.743049 -0.382438 8 7 0 -3.484542 3.761622 0.750786 9 7 0 8.660724 0.930196 -1.670592 10 6 0 -1.561267 -0.209907 -0.138847 11 6 0 -0.886747 -1.562359 0.256236 12 6 0 -1.438014 0.801602 1.025484 13 6 0 -3.038199 -0.457651 -0.476211 14 6 0 -0.805346 -2.513863 -0.940618 15 6 0 0.478385 -1.383442 0.866281 16 6 0 -3.968977 -0.907358 0.461957 17 6 0 -3.519364 -0.242676 -1.770084 18 6 0 2.652127 -0.968658 1.055307 19 6 0 -5.304185 -1.134712 0.170933 20 6 0 -4.851021 -0.456771 -2.113531 21 6 0 -3.121942 2.659754 1.390021 22 6 0 2.404190 -1.316197 2.361080 23 6 0 -5.722446 -0.899764 -1.130593 24 6 0 3.948808 -0.565557 0.491513 25 6 0 -2.665464 3.762668 -0.326800 26 6 0 5.113898 -0.523170 1.273410 27 6 0 4.033591 -0.211537 -0.863660 28 6 0 6.325808 -0.139765 0.723520 29 6 0 5.240555 0.173500 -1.425442 30 6 0 6.396660 0.211833 -0.633138 31 6 0 7.644491 0.607746 -1.204975 32 1 0 -1.527099 -2.012023 1.021032 33 1 0 -0.380003 1.026580 1.182283 34 1 0 -1.859179 0.401391 1.947524 35 1 0 -0.152179 -2.100735 -1.710626 36 1 0 -1.796869 -2.678108 -1.370152 37 1 0 -0.404002 -3.479876 -0.623381 38 1 0 -1.072137 1.245305 -1.315353 39 1 0 -2.815610 0.095384 -2.522222 40 1 0 -5.989096 -1.482373 0.935049 41 1 0 -5.210909 -0.286397 -3.121919 42 1 0 -3.535347 2.283145 2.315298 43 1 0 3.087303 -1.361186 3.197152 44 1 0 -2.679746 4.528936 -1.089853 45 1 0 5.081152 -0.792869 2.323713 46 1 0 3.135023 -0.242728 -1.469252 47 1 0 7.219552 -0.111206 1.337557 48 1 0 5.294113 0.445332 -2.474335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611108 4.273459 6.297555 0.000000 5 N 5.076048 3.633945 6.201289 2.932838 0.000000 6 N 2.562360 5.336674 8.722106 3.130618 4.811763 7 N 5.930810 4.755721 6.548571 2.772505 1.351440 8 N 7.156614 5.002027 6.401239 4.786120 2.189804 9 N 9.352697 12.862515 15.805344 9.564602 11.110796 10 C 3.861588 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841114 12 C 3.672715 2.969937 6.386118 2.407770 1.449832 13 C 5.017684 2.372193 4.139043 2.420108 2.919235 14 C 3.916127 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229517 1.352123 3.591934 3.738422 3.484709 17 C 6.259431 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980049 4.400988 5.660008 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405273 4.111173 2.355563 4.136308 4.661239 21 C 5.959402 3.843697 6.111045 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140569 5.872935 23 C 7.497777 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641452 11.141173 5.200949 6.618776 25 C 7.072943 5.395926 6.623955 4.017273 2.090252 26 C 4.702434 8.717202 12.437723 6.551462 7.703899 27 C 4.977162 8.087419 11.095512 4.948475 6.753554 28 C 6.077532 9.996660 13.545176 7.479572 8.732941 29 C 6.294671 9.450546 12.318221 6.117474 7.903645 30 C 6.767082 10.331799 13.496281 7.297466 8.827083 31 C 8.191656 11.723294 14.757293 8.524116 10.067304 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271169 3.895880 7.443253 2.596913 2.072905 34 H 3.416408 2.313885 6.347247 3.356052 2.059651 35 H 4.384915 4.944294 6.934455 2.537801 5.198533 36 H 4.784355 3.888803 5.444047 3.110438 5.176052 37 H 3.821324 4.585817 7.064996 3.851769 5.940621 38 H 5.208353 4.606878 6.390254 0.977354 2.436898 39 H 6.469741 4.494320 4.497749 2.325147 3.851491 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360961 5.195102 2.599133 4.755742 5.453941 42 H 5.866924 3.475092 6.139309 4.881646 2.131621 43 H 2.446121 6.819316 11.113510 6.186145 6.699485 44 H 8.006109 6.396809 7.120202 4.610772 3.131544 45 H 4.433170 8.677582 12.667194 7.033054 7.910494 46 H 4.909697 7.483587 10.182640 4.049287 6.146478 47 H 6.775567 10.845079 14.532610 8.508760 9.613707 48 H 7.118541 9.938440 12.445897 6.288243 8.242675 6 7 8 9 10 6 N 0.000000 7 N 5.089085 0.000000 8 N 6.961533 2.254290 0.000000 9 N 7.613532 10.717180 12.703839 0.000000 10 C 3.235752 2.974539 4.501497 10.398807 0.000000 11 C 2.497218 4.452117 5.944569 10.053840 1.562113 12 C 3.587847 2.428952 3.609079 10.453224 1.547258 13 C 4.676119 3.424843 4.416674 11.841346 1.535096 14 C 3.026087 5.383555 7.029982 10.099549 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525183 4.317746 4.702922 12.939618 2.577687 17 C 5.504699 3.703670 4.731850 12.236833 2.548755 18 C 1.377609 5.989342 7.754159 6.865815 4.444592 19 C 6.855664 5.240293 5.255609 14.236353 3.867902 20 C 6.839784 4.733220 5.278865 13.589965 3.844841 21 C 6.057992 2.198941 1.324467 12.295933 3.606675 22 C 2.315168 6.471089 7.940683 7.774631 4.816468 23 C 7.399784 5.388333 5.502393 14.509168 4.332998 24 C 2.454814 6.710177 8.605021 5.395752 5.557407 25 C 6.398031 1.323694 1.353544 11.752073 4.127460 26 C 3.746091 7.844299 9.621109 4.833156 6.830113 27 C 2.830746 6.577453 8.655331 4.833741 5.641613 28 C 4.880645 8.714339 10.557676 3.511186 7.934390 29 C 4.216398 7.588593 9.681834 3.511445 6.933045 30 C 5.073933 8.604395 10.590297 2.591977 7.984410 31 C 6.468494 9.740267 11.731466 1.163402 9.303288 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968530 2.734478 4.159905 9.480661 2.160942 34 H 4.072859 3.303541 3.919840 11.137269 2.194398 35 H 2.799430 5.293256 7.178470 9.319625 2.833946 36 H 4.064487 5.510464 6.986897 11.066679 2.768327 37 H 3.257156 6.387245 7.988577 10.134823 3.502389 38 H 3.792936 1.917714 4.052219 9.744438 1.934181 39 H 5.279598 3.545945 4.959975 11.538130 2.710545 40 H 7.586463 6.078227 5.814313 15.074054 4.730549 41 H 7.581751 5.306508 5.862136 14.000309 4.714281 42 H 6.411545 3.228129 2.153178 12.902014 4.016856 43 H 3.359285 7.332872 8.684297 7.746508 5.836398 44 H 7.099346 2.103221 2.150446 11.911946 4.961052 45 H 4.111185 8.215578 9.827950 5.633539 7.108149 46 H 2.449405 5.888953 8.048728 5.652403 4.881208 47 H 5.847214 9.637224 11.398277 3.494346 8.904622 48 H 4.844643 7.766038 9.922901 3.495020 7.271869 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.586002 6.197331 4.757808 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583198 7.054530 5.333749 3.585139 25 C 5.644438 3.478967 4.239380 6.575077 6.147330 26 C 6.174326 6.689099 8.337995 6.625876 4.732209 27 C 5.223851 5.876545 7.086671 5.359286 4.123778 28 C 7.366347 7.826512 9.445900 7.697990 5.979922 29 C 6.586735 7.141767 8.356863 6.633996 5.509476 30 C 7.548958 8.030005 9.459884 7.706676 6.310241 31 C 8.923369 9.354380 10.760392 9.011885 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828875 4.236819 3.133516 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172178 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873569 3.943557 6.408212 5.626150 43 H 4.947983 5.465555 7.199427 5.796769 3.498558 44 H 6.490815 4.462014 5.036973 7.289489 6.982583 45 H 6.362577 6.835734 8.595103 6.947556 4.863984 46 H 4.570926 5.312909 6.256276 4.578648 3.716674 47 H 8.305852 8.711146 10.422631 8.681119 6.876337 48 H 7.049104 7.595867 8.615991 6.950721 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781939 4.309096 6.827685 4.543824 4.997732 22 C 6.662662 7.301195 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925214 7.809780 1.470284 9.276022 9.177967 25 C 4.912273 4.342234 7.250685 5.585241 5.076685 26 C 9.127139 9.158316 2.511244 10.494088 10.524989 27 C 8.141408 7.607214 2.482763 9.440164 8.975448 28 C 10.326674 10.156577 3.780619 11.685547 11.535634 29 C 9.462875 8.776569 3.762792 10.744830 10.134625 30 C 10.483237 9.991334 4.273867 11.805486 11.364371 31 C 11.829912 11.210451 5.702422 13.137636 12.573643 32 H 2.737812 3.858761 4.307635 3.969725 4.826257 33 H 4.140015 4.492557 3.631929 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169407 5.116613 35 H 4.551067 3.846278 4.098307 5.569257 4.994403 36 H 3.348168 3.009694 5.347770 4.130166 3.848999 37 H 4.528228 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803163 7.102579 4.405546 5.371467 43 H 7.581447 8.341016 2.220576 8.923360 9.593660 44 H 5.798580 4.892438 7.953245 6.368216 5.533500 45 H 9.240350 9.541004 2.745891 10.611623 10.883481 46 H 7.391760 6.661183 2.670873 8.643267 8.014849 47 H 11.250942 11.180296 4.655777 12.619531 12.558987 48 H 9.811035 8.868298 4.630101 11.037115 10.191552 21 22 23 24 25 21 C 0.000000 22 C 6.876720 0.000000 23 C 5.078020 8.854796 0.000000 24 C 7.823392 2.538618 9.812037 0.000000 25 C 2.090996 7.662959 5.632894 7.946808 0.000000 26 C 8.830270 3.025630 11.106188 1.403779 9.024829 27 C 8.032749 3.778117 9.783925 1.403216 7.807679 28 C 9.876311 4.409612 12.213753 2.425954 9.857744 29 C 9.167315 4.960031 11.019357 2.426836 8.751815 30 C 10.034405 5.219199 12.180142 2.803776 9.737780 31 C 11.263251 6.624127 13.451882 4.232350 10.817573 32 H 4.950270 4.211287 4.844332 5.688428 6.038176 33 H 3.198226 3.824904 6.132039 4.663761 3.871284 34 H 2.646807 4.614916 5.108096 6.065283 4.137732 35 H 6.410598 4.871274 5.727708 4.901458 6.527715 36 H 6.153628 5.781504 4.316254 6.398552 6.582296 37 H 7.009711 4.634054 5.932967 5.355669 7.593195 38 H 3.677148 5.671181 5.124532 5.635058 3.138956 39 H 4.687801 7.285980 3.372928 7.434836 4.276843 40 H 5.058141 8.515188 2.162733 9.989956 6.336343 41 H 5.779376 9.439994 2.145523 9.850646 5.539576 42 H 1.081145 6.945175 5.175759 8.213031 3.150613 43 H 7.615012 1.080595 9.826188 2.948847 8.471507 44 H 3.136743 8.480620 6.223381 8.508367 1.081491 45 H 8.948918 2.727892 11.342900 2.165832 9.369535 46 H 7.466556 4.044489 8.888259 2.147339 7.141011 47 H 10.706422 5.068265 13.198822 3.408811 10.746651 48 H 9.521917 5.902192 11.179423 3.409985 8.886590 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810523 6.141262 8.078490 7.520831 8.394509 33 H 5.709026 5.019824 6.821929 6.254490 7.062770 34 H 7.066332 6.557681 8.293675 7.863527 8.651857 35 H 6.254979 4.669807 7.192690 5.859613 7.028247 36 H 7.706548 6.350967 8.763819 7.593423 8.719454 37 H 6.541188 5.516521 7.632877 6.771372 7.738076 38 H 6.935145 5.328684 7.797757 6.403981 7.570760 39 H 8.812862 7.053835 9.703384 8.130857 9.404686 40 H 11.149486 10.261805 12.389681 11.593917 12.599068 41 H 11.223930 9.516623 12.161609 10.598237 11.881831 42 H 9.152616 8.580096 10.278454 9.770373 10.565433 43 H 2.917215 4.325200 4.254250 5.325423 5.300694 44 H 9.583823 8.221444 10.304615 9.045087 10.061168 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382536 3.251913 0.000000 34 H 10.015017 2.606382 1.778881 0.000000 35 H 8.269197 3.059450 4.266255 4.749373 0.000000 36 H 9.998170 2.496839 4.716688 4.527048 1.776031 37 H 9.045725 2.473871 4.854806 4.877635 1.774132 38 H 8.740610 4.034336 2.600976 3.460924 3.492642 39 H 10.555158 4.319268 4.530195 4.581160 3.546194 40 H 13.957901 4.494145 6.149626 4.650795 6.438289 41 H 13.028256 5.806228 6.602099 6.116077 5.556466 42 H 11.840104 4.914941 3.580346 2.546723 6.846335 43 H 6.635011 5.143131 4.667262 5.397771 5.926843 44 H 11.044403 6.969116 4.766332 5.189954 7.122253 45 H 4.580837 6.844873 5.868344 7.052373 6.736034 46 H 4.596569 5.573805 4.582268 6.085334 3.783669 47 H 2.676178 8.956405 7.685824 9.113625 8.221439 48 H 2.676178 8.048921 6.775271 8.409777 6.060348 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171333 4.712105 2.412166 0.000000 40 H 4.931379 6.132863 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768566 2.498569 4.300572 42 H 6.420192 7.187042 4.508452 5.357790 4.701606 43 H 6.815401 5.592364 6.667641 8.347288 9.354829 44 H 7.266327 8.338925 3.662989 4.661171 7.154570 45 H 8.031559 6.781761 7.433701 9.307573 11.178291 46 H 5.501314 4.870248 4.465212 6.052528 9.516666 47 H 9.757895 8.562230 8.810798 10.753839 13.285725 48 H 7.826694 7.162528 6.520149 8.117412 11.943650 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610408 0.000000 44 H 5.807194 4.167815 9.291437 0.000000 45 H 11.654953 9.149098 2.249736 10.010273 0.000000 46 H 8.508101 8.074446 4.798808 7.531550 4.298448 47 H 13.207345 11.061499 4.700641 11.199077 2.451514 48 H 10.550369 10.211636 6.348172 9.065045 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741236 0.0623013 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3122797533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 823. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 823. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1450 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003138 -0.000002107 2 9 0.000000304 -0.000002325 -0.000000747 3 9 -0.000000170 0.000001411 -0.000000215 4 8 -0.000000199 0.000001459 0.000000590 5 7 -0.000000026 -0.000001006 0.000003016 6 7 0.000000117 -0.000000254 -0.000001325 7 7 -0.000000149 0.000000377 0.000003686 8 7 -0.000000037 -0.000001179 0.000005269 9 7 -0.000000351 0.000002415 -0.000000000 10 6 -0.000000013 0.000000029 0.000000108 11 6 0.000000093 -0.000000361 -0.000001683 12 6 0.000000129 -0.000001398 0.000001316 13 6 -0.000000033 0.000000437 -0.000000030 14 6 -0.000000019 0.000001093 -0.000002854 15 6 0.000000216 -0.000001076 -0.000001653 16 6 0.000000097 -0.000000789 -0.000000388 17 6 -0.000000240 0.000001991 0.000000346 18 6 0.000000207 -0.000001161 -0.000001520 19 6 0.000000064 -0.000000487 -0.000000506 20 6 -0.000000318 0.000002344 0.000000273 21 6 0.000000046 -0.000001854 0.000003857 22 6 0.000000425 -0.000002823 -0.000001890 23 6 -0.000000097 0.000001105 -0.000000134 24 6 0.000000104 -0.000000442 -0.000001163 25 6 -0.000000253 0.000000293 0.000005155 26 6 0.000000129 -0.000001351 -0.000001305 27 6 -0.000000145 0.000001202 -0.000000697 28 6 0.000000071 -0.000000653 -0.000000818 29 6 -0.000000379 0.000001941 -0.000000524 30 6 -0.000000191 0.000001030 -0.000000548 31 6 0.000000095 0.000001918 -0.000000409 32 1 0.000000253 -0.000001356 -0.000002134 33 1 0.000000125 -0.000001485 0.000001435 34 1 0.000000265 -0.000002503 0.000000894 35 1 -0.000000158 0.000002071 -0.000002446 36 1 -0.000000078 0.000001575 -0.000002912 37 1 0.000000069 0.000000728 -0.000004110 38 1 -0.000000262 0.000001562 0.000001800 39 1 -0.000000380 0.000002949 0.000000645 40 1 0.000000212 -0.000001459 -0.000000817 41 1 -0.000000449 0.000003574 0.000000535 42 1 0.000000246 -0.000003031 0.000003432 43 1 0.000000539 -0.000003814 -0.000002002 44 1 -0.000000374 0.000001186 0.000006080 45 1 0.000000399 -0.000002611 -0.000001616 46 1 -0.000000178 0.000001913 -0.000000647 47 1 0.000000237 -0.000001304 -0.000001075 48 1 -0.000000368 0.000003257 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000038 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= -3.68D-11 DEPred=-7.76D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.75849431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32796 0.67204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.188249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714691 2.562760 2 9 0 -3.569173 -1.142488 1.732037 3 9 0 -7.010386 -1.112127 -1.438014 4 8 0 -0.873534 0.290033 -1.258592 5 7 0 -2.130535 2.040724 0.730522 6 7 0 1.550229 -1.017788 0.229949 7 7 0 -1.823182 2.743051 -0.382430 8 7 0 -3.484547 3.761619 0.750799 9 7 0 8.660730 0.930184 -1.670592 10 6 0 -1.561268 -0.209905 -0.138848 11 6 0 -0.886746 -1.562358 0.256232 12 6 0 -1.438015 0.801601 1.025486 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805345 -2.513858 -0.940625 15 6 0 0.478386 -1.383441 0.866277 16 6 0 -3.968976 -0.907360 0.461955 17 6 0 -3.519365 -0.242671 -1.770084 18 6 0 2.652127 -0.968656 1.055305 19 6 0 -5.304185 -1.134714 0.170931 20 6 0 -4.851022 -0.456766 -2.113531 21 6 0 -3.121945 2.659750 1.390031 22 6 0 2.404189 -1.316195 2.361077 23 6 0 -5.722446 -0.899762 -1.130595 24 6 0 3.948809 -0.565557 0.491512 25 6 0 -2.665470 3.762668 -0.326788 26 6 0 5.113893 -0.523145 1.273416 27 6 0 4.033600 -0.211564 -0.863668 28 6 0 6.325804 -0.139743 0.723526 29 6 0 5.240565 0.173470 -1.425450 30 6 0 6.396664 0.211827 -0.633139 31 6 0 7.644496 0.607737 -1.204975 32 1 0 -1.527098 -2.012024 1.021027 33 1 0 -0.380004 1.026580 1.182286 34 1 0 -1.859179 0.401387 1.947526 35 1 0 -0.152178 -2.100728 -1.710632 36 1 0 -1.796868 -2.678102 -1.370159 37 1 0 -0.403999 -3.479871 -0.623391 38 1 0 -1.072140 1.245310 -1.315350 39 1 0 -2.815611 0.095392 -2.522221 40 1 0 -5.989096 -1.482377 0.935046 41 1 0 -5.210910 -0.286389 -3.121919 42 1 0 -3.535348 2.283138 2.315307 43 1 0 3.087302 -1.361185 3.197150 44 1 0 -2.679754 4.528939 -1.089840 45 1 0 5.081141 -0.792820 2.323724 46 1 0 3.135036 -0.242774 -1.469266 47 1 0 7.219544 -0.111165 1.337569 48 1 0 5.294128 0.445280 -2.474348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076043 3.633944 6.201288 2.932839 0.000000 6 N 2.562360 5.336675 8.722106 3.130620 4.811766 7 N 5.930806 4.755719 6.548568 2.772506 1.351440 8 N 7.156609 5.002026 6.401238 4.786120 2.189804 9 N 9.352697 12.862519 15.805348 9.564608 11.110808 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672710 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081975 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259429 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260412 9.980050 4.400989 5.660009 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405272 4.111173 2.355563 4.136308 4.661239 21 C 5.959397 3.843696 6.111045 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140568 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641453 11.141175 5.200951 6.618780 25 C 7.072939 5.395924 6.623953 4.017274 2.090252 26 C 4.702434 8.717199 12.437721 6.551459 7.703888 27 C 4.977162 8.087426 11.095518 4.948487 6.753576 28 C 6.077531 9.996658 13.545175 7.479570 8.732935 29 C 6.294672 9.450552 12.318227 6.117485 7.903667 30 C 6.767082 10.331802 13.496284 7.297471 8.827092 31 C 8.191656 11.723297 14.757297 8.524121 10.067314 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271165 3.895880 7.443252 2.596913 2.072905 34 H 3.416403 2.313885 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934455 2.537801 5.198533 36 H 4.784357 3.888804 5.444048 3.110438 5.176052 37 H 3.821327 4.585818 7.064996 3.851769 5.940621 38 H 5.208350 4.606877 6.390252 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938207 2.570359 2.609892 5.841443 5.229012 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866918 3.475092 6.139310 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186144 6.699482 44 H 8.006106 6.396807 7.120198 4.610773 3.131544 45 H 4.433170 8.677574 12.667189 7.033045 7.910470 46 H 4.909698 7.483598 10.182649 4.049308 6.146516 47 H 6.775566 10.845074 14.532608 8.508755 9.613693 48 H 7.118541 9.938450 12.445906 6.288260 8.242709 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961537 2.254290 0.000000 9 N 7.613532 10.717195 12.703854 0.000000 10 C 3.235753 2.974539 4.501497 10.398812 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587849 2.428952 3.609079 10.453231 1.547258 13 C 4.676120 3.424842 4.416674 11.841350 1.535096 14 C 3.026086 5.383555 7.029982 10.099547 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525184 4.317744 4.702921 12.939622 2.577687 17 C 5.504700 3.703668 4.731850 12.236838 2.548755 18 C 1.377609 5.989344 7.754160 6.865815 4.444592 19 C 6.855665 5.240291 5.255607 14.236357 3.867901 20 C 6.839785 4.733218 5.278865 13.589970 3.844841 21 C 6.057994 2.198941 1.324467 12.295945 3.606675 22 C 2.315168 6.471087 7.940680 7.774631 4.816467 23 C 7.399785 5.388330 5.502392 14.509172 4.332998 24 C 2.454814 6.710182 8.605026 5.395752 5.557408 25 C 6.398035 1.323694 1.353544 11.752089 4.127460 26 C 3.746091 7.844289 9.621097 4.833156 6.830109 27 C 2.830746 6.577479 8.655357 4.833741 5.641623 28 C 4.880645 8.714334 10.557668 3.511186 7.934388 29 C 4.216398 7.588620 9.681861 3.511445 6.933055 30 C 5.073933 8.604407 10.590308 2.591977 7.984413 31 C 6.468495 9.740281 11.731480 1.163402 9.303292 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968533 2.734478 4.159905 9.480669 2.160942 34 H 4.072861 3.303541 3.919839 11.137275 2.194398 35 H 2.799429 5.293257 7.178470 9.319624 2.833946 36 H 4.064486 5.510463 6.986897 11.066677 2.768327 37 H 3.257154 6.387245 7.988577 10.134818 3.502389 38 H 3.792939 1.917715 4.052220 9.744448 1.934181 39 H 5.279600 3.545944 4.959976 11.538135 2.710545 40 H 7.586464 6.078225 5.814311 15.074057 4.730549 41 H 7.581752 5.306506 5.862136 14.000314 4.714281 42 H 6.411547 3.228129 2.153177 12.902024 4.016856 43 H 3.359285 7.332871 8.684294 7.746508 5.836397 44 H 7.099351 2.103221 2.150446 11.911965 4.961052 45 H 4.111186 8.215555 9.827921 5.633539 7.108140 46 H 2.449406 5.888997 8.048771 5.652403 4.881225 47 H 5.847214 9.637211 11.398259 3.494347 8.904617 48 H 4.844643 7.766078 9.922943 3.495020 7.271883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456901 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829536 20 C 4.749062 4.804740 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.586000 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583201 7.054532 5.333748 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689090 8.337992 6.625881 4.732209 27 C 5.223851 5.876562 7.086679 5.359278 4.123779 28 C 7.366348 7.826507 9.445899 7.697994 5.979922 29 C 6.586736 7.141783 8.356871 6.633989 5.509476 30 C 7.548958 8.030011 9.459887 7.706675 6.310241 31 C 8.923370 9.354387 10.760396 9.011883 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653874 4.951695 40 H 5.147928 5.092844 3.427755 5.608331 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943558 6.408212 5.626149 43 H 4.947982 5.465553 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835716 8.595096 6.947566 4.863984 46 H 4.570927 5.312937 6.256289 4.578633 3.716675 47 H 8.305852 8.711135 10.422627 8.681125 6.876337 48 H 7.049105 7.595891 8.616003 6.950710 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309097 6.827685 4.543823 4.997732 22 C 6.662661 7.301194 1.373789 8.015529 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809782 1.470284 9.276023 9.177969 25 C 4.912271 4.342233 7.250687 5.585239 5.076684 26 C 9.127136 9.158313 2.511244 10.494086 10.524987 27 C 8.141415 7.607222 2.482763 9.440170 8.975454 28 C 10.326673 10.156576 3.780619 11.685545 11.535634 29 C 9.462882 8.776577 3.762792 10.744837 10.134632 30 C 10.483240 9.991338 4.273867 11.805488 11.364375 31 C 11.829916 11.210456 5.702423 13.137640 12.573647 32 H 2.737812 3.858761 4.307634 3.969726 4.826257 33 H 4.140015 4.492557 3.631929 5.471890 5.749150 34 H 2.893265 4.122093 4.798433 4.169408 5.116614 35 H 4.551067 3.846278 4.098308 5.569258 4.994404 36 H 3.348168 3.009694 5.347770 4.130167 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803164 7.102579 4.405547 5.371469 43 H 7.581446 8.341015 2.220576 8.923359 9.593659 44 H 5.798577 4.892437 7.953248 6.368213 5.533498 45 H 9.240343 9.540998 2.745891 10.611617 10.883475 46 H 7.391771 6.661196 2.670873 8.643277 8.014860 47 H 11.250938 11.180293 4.655777 12.619527 12.558984 48 H 9.811046 8.868310 4.630101 11.037124 10.191562 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078020 8.854795 0.000000 24 C 7.823395 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946813 0.000000 26 C 8.830258 3.025629 11.106186 1.403779 9.024818 27 C 8.032772 3.778118 9.783931 1.403216 7.807708 28 C 9.876303 4.409612 12.213752 2.425954 9.857738 29 C 9.167338 4.960031 11.019364 2.426836 8.751845 30 C 10.034414 5.219199 12.180145 2.803776 9.737792 31 C 11.263262 6.624127 13.451886 4.232350 10.817588 32 H 4.950270 4.211286 4.844332 5.688428 6.038176 33 H 3.198225 3.824902 6.132039 4.663764 3.871284 34 H 2.646807 4.614912 5.108097 6.065285 4.137732 35 H 6.410599 4.871276 5.727709 4.901457 6.527716 36 H 6.153629 5.781505 4.316254 6.398552 6.582296 37 H 7.009711 4.634056 5.932967 5.355668 7.593195 38 H 3.677149 5.671181 5.124531 5.635062 3.138957 39 H 4.687802 7.285979 3.372928 7.434838 4.276843 40 H 5.058140 8.515187 2.162733 9.989957 6.336341 41 H 5.779377 9.439993 2.145523 9.850648 5.539575 42 H 1.081145 6.945171 5.175760 8.213033 3.150613 43 H 7.615008 1.080595 9.826187 2.948847 8.471506 44 H 3.136743 8.480619 6.223378 8.508373 1.081491 45 H 8.948891 2.727891 11.342895 2.165832 9.369508 46 H 7.466594 4.044490 8.888269 2.147339 7.141057 47 H 10.706405 5.068264 13.198819 3.408811 10.746635 48 H 9.521953 5.902192 11.179433 3.409985 8.886635 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709016 5.019843 6.821923 6.254508 7.062777 34 H 7.066323 6.557695 8.293669 7.863540 8.651861 35 H 6.254984 4.669799 7.192694 5.859606 7.028246 36 H 7.706553 6.350960 8.763823 7.593417 8.719453 37 H 6.541196 5.516507 7.632883 6.771359 7.738072 38 H 6.935139 5.328703 7.797754 6.403999 7.570768 39 H 8.812860 7.053843 9.703383 8.130865 9.404690 40 H 11.149484 10.261811 12.389680 11.593923 12.599070 41 H 11.223929 9.516630 12.161608 10.598245 11.881835 42 H 9.152603 8.580116 10.278446 9.770394 10.565440 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583813 8.221474 10.304609 9.045120 10.061183 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382544 3.251914 0.000000 34 H 10.015022 2.606383 1.778881 0.000000 35 H 8.269196 3.059450 4.266255 4.749373 0.000000 36 H 9.998169 2.496839 4.716688 4.527049 1.776031 37 H 9.045720 2.473871 4.854807 4.877635 1.774132 38 H 8.740619 4.034336 2.600976 3.460924 3.492642 39 H 10.555163 4.319268 4.530195 4.581161 3.546194 40 H 13.957904 4.494146 6.149626 4.650795 6.438290 41 H 13.028261 5.806228 6.602099 6.116078 5.556466 42 H 11.840113 4.914941 3.580345 2.546722 6.846335 43 H 6.635011 5.143131 4.667260 5.397767 5.926845 44 H 11.044420 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868322 7.052354 6.736044 46 H 4.596569 5.573804 4.582301 6.085358 3.783653 47 H 2.676179 8.956406 7.685812 9.113614 8.221446 48 H 2.676178 8.048920 6.775297 8.409797 6.060336 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171333 4.712105 2.412166 0.000000 40 H 4.931380 6.132863 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420193 7.187042 4.508453 5.357792 4.701606 43 H 6.815402 5.592366 6.667641 8.347288 9.354828 44 H 7.266327 8.338925 3.662990 4.661171 7.154566 45 H 8.031567 6.781777 7.433687 9.307567 11.178286 46 H 5.501302 4.870223 4.465245 6.052542 9.516675 47 H 9.757901 8.562240 8.810790 10.753835 13.285722 48 H 7.826684 7.162507 6.520176 8.117425 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610403 0.000000 44 H 5.807192 4.167815 9.291436 0.000000 45 H 11.654948 9.149070 2.249735 10.010247 0.000000 46 H 8.508112 8.074481 4.798808 7.531599 4.298448 47 H 13.207343 11.061481 4.700640 11.199061 2.451514 48 H 10.550379 10.211668 6.348172 9.065094 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121227662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000003131 -0.000002124 2 9 0.000000309 -0.000002322 -0.000000761 3 9 -0.000000170 0.000001413 -0.000000214 4 8 -0.000000204 0.000001491 0.000000600 5 7 0.000000020 -0.000001006 0.000002911 6 7 0.000000087 -0.000000223 -0.000001425 7 7 -0.000000204 0.000000336 0.000003828 8 7 -0.000000103 -0.000001063 0.000005262 9 7 -0.000000299 0.000002429 -0.000000023 10 6 -0.000000025 0.000000083 0.000000104 11 6 0.000000101 -0.000000372 -0.000001695 12 6 0.000000096 -0.000001324 0.000001322 13 6 -0.000000060 0.000000408 -0.000000002 14 6 -0.000000020 0.000001093 -0.000002862 15 6 0.000000154 -0.000001089 -0.000001608 16 6 0.000000122 -0.000000775 -0.000000421 17 6 -0.000000239 0.000001988 0.000000356 18 6 0.000000222 -0.000001220 -0.000001387 19 6 0.000000080 -0.000000488 -0.000000488 20 6 -0.000000294 0.000002348 0.000000265 21 6 0.000000132 -0.000001955 0.000003842 22 6 0.000000380 -0.000002816 -0.000001862 23 6 -0.000000127 0.000001093 -0.000000136 24 6 0.000000096 -0.000000441 -0.000001171 25 6 -0.000000201 0.000000241 0.000005102 26 6 0.000000243 -0.000001343 -0.000001278 27 6 -0.000000118 0.000001234 -0.000000775 28 6 0.000000111 -0.000000605 -0.000001023 29 6 -0.000000188 0.000001977 -0.000000437 30 6 -0.000000114 0.000001051 -0.000000559 31 6 -0.000000217 0.000001821 -0.000000268 32 1 0.000000247 -0.000001355 -0.000002128 33 1 0.000000121 -0.000001503 0.000001434 34 1 0.000000276 -0.000002507 0.000000878 35 1 -0.000000157 0.000002072 -0.000002443 36 1 -0.000000077 0.000001576 -0.000002910 37 1 0.000000072 0.000000721 -0.000004104 38 1 -0.000000248 0.000001536 0.000001803 39 1 -0.000000384 0.000002945 0.000000650 40 1 0.000000206 -0.000001458 -0.000000820 41 1 -0.000000454 0.000003570 0.000000535 42 1 0.000000222 -0.000003037 0.000003460 43 1 0.000000529 -0.000003809 -0.000002031 44 1 -0.000000382 0.000001200 0.000006081 45 1 0.000000379 -0.000002648 -0.000001613 46 1 -0.000000218 0.000001932 -0.000000647 47 1 0.000000195 -0.000001337 -0.000001093 48 1 -0.000000396 0.000003270 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000010 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 3.73D-11 DEPred=-1.19D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-9.42401098D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94614 0.05386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 0.00000 -0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 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1.89055 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 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0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24692 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17209 -0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15755 D40 -0.92707 -0.00000 -0.00000 -0.00000 -0.00000 -0.92708 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11761 0.00000 0.00000 0.00000 0.00000 -3.11761 D90 0.02434 0.00000 0.00000 0.00000 0.00000 0.02434 D91 0.02312 0.00000 0.00000 0.00000 0.00000 0.02312 D92 -3.11812 0.00000 0.00000 0.00000 0.00000 -3.11812 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D102 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D105 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D106 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D107 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D109 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.781808D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714685 2.562762 2 9 0 -3.569174 -1.142491 1.732036 3 9 0 -7.010384 -1.112130 -1.438019 4 8 0 -0.873533 0.290036 -1.258589 5 7 0 -2.130538 2.040724 0.730524 6 7 0 1.550230 -1.017787 0.229949 7 7 0 -1.823183 2.743053 -0.382426 8 7 0 -3.484552 3.761618 0.750799 9 7 0 8.660732 0.930175 -1.670597 10 6 0 -1.561268 -0.209904 -0.138846 11 6 0 -0.886745 -1.562356 0.256233 12 6 0 -1.438018 0.801601 1.025489 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805343 -2.513856 -0.940624 15 6 0 0.478386 -1.383438 0.866278 16 6 0 -3.968977 -0.907361 0.461954 17 6 0 -3.519363 -0.242670 -1.770084 18 6 0 2.652128 -0.968654 1.055306 19 6 0 -5.304184 -1.134717 0.170928 20 6 0 -4.851020 -0.456766 -2.113533 21 6 0 -3.121951 2.659749 1.390031 22 6 0 2.404190 -1.316190 2.361079 23 6 0 -5.722445 -0.899764 -1.130598 24 6 0 3.948810 -0.565557 0.491511 25 6 0 -2.665473 3.762669 -0.326786 26 6 0 5.113895 -0.523146 1.273415 27 6 0 4.033600 -0.211563 -0.863669 28 6 0 6.325806 -0.139746 0.723524 29 6 0 5.240565 0.173468 -1.425451 30 6 0 6.396665 0.211824 -0.633141 31 6 0 7.644497 0.607731 -1.204978 32 1 0 -1.527097 -2.012023 1.021028 33 1 0 -0.380007 1.026581 1.182289 34 1 0 -1.859182 0.401387 1.947528 35 1 0 -0.152178 -2.100725 -1.710631 36 1 0 -1.796867 -2.678101 -1.370158 37 1 0 -0.403997 -3.479869 -0.623390 38 1 0 -1.072140 1.245313 -1.315347 39 1 0 -2.815610 0.095394 -2.522220 40 1 0 -5.989096 -1.482382 0.935042 41 1 0 -5.210907 -0.286389 -3.121921 42 1 0 -3.535356 2.283135 2.315306 43 1 0 3.087303 -1.361179 3.197151 44 1 0 -2.679756 4.528940 -1.089837 45 1 0 5.081143 -0.792822 2.323723 46 1 0 3.135035 -0.242772 -1.469266 47 1 0 7.219546 -0.111170 1.337566 48 1 0 5.294128 0.445278 -2.474349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611105 4.273459 6.297555 0.000000 5 N 5.076041 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336676 8.722106 3.130619 4.811769 7 N 5.930803 4.755721 6.548570 2.772506 1.351440 8 N 7.156608 5.002026 6.401237 4.786120 2.189804 9 N 9.352698 12.862521 15.805347 9.564609 11.110815 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306948 16 C 5.229516 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660011 19 C 6.536685 2.333962 2.345280 4.868687 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843696 6.111043 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140567 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641455 11.141174 5.200950 6.618783 25 C 7.072936 5.395926 6.623954 4.017274 2.090252 26 C 4.702434 8.717202 12.437722 6.551459 7.703893 27 C 4.977162 8.087427 11.095517 4.948487 6.753580 28 C 6.077531 9.996660 13.545175 7.479570 8.732940 29 C 6.294672 9.450554 12.318226 6.117486 7.903672 30 C 6.767082 10.331804 13.496283 7.297471 8.827097 31 C 8.191656 11.723299 14.757296 8.524122 10.067321 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271162 3.895880 7.443253 2.596913 2.072905 34 H 3.416402 2.313886 6.347247 3.356052 2.059650 35 H 4.384918 4.944293 6.934453 2.537801 5.198533 36 H 4.784357 3.888801 5.444046 3.110439 5.176052 37 H 3.821329 4.585816 7.064995 3.851769 5.940621 38 H 5.208348 4.606878 6.390253 0.977354 2.436898 39 H 6.469739 4.494320 4.497749 2.325147 3.851490 40 H 6.938209 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755742 5.453940 42 H 5.866918 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186143 6.699482 44 H 8.006103 6.396808 7.120200 4.610773 3.131544 45 H 4.433170 8.677577 12.667190 7.033045 7.910475 46 H 4.909698 7.483598 10.182647 4.049308 6.146518 47 H 6.775567 10.845078 14.532609 8.508756 9.613699 48 H 7.118541 9.938451 12.445904 6.288261 8.242713 6 7 8 9 10 6 N 0.000000 7 N 5.089090 0.000000 8 N 6.961539 2.254290 0.000000 9 N 7.613532 10.717201 12.703864 0.000000 10 C 3.235754 2.974539 4.501497 10.398814 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587852 2.428952 3.609079 10.453237 1.547258 13 C 4.676120 3.424843 4.416673 11.841351 1.535096 14 C 3.026085 5.383555 7.029982 10.099544 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317746 4.702921 12.939624 2.577687 17 C 5.504700 3.703669 4.731848 12.236837 2.548755 18 C 1.377609 5.989344 7.754162 6.865815 4.444593 19 C 6.855666 5.240293 5.255607 14.236358 3.867901 20 C 6.839785 4.733220 5.278863 13.589969 3.844841 21 C 6.057997 2.198941 1.324467 12.295954 3.606674 22 C 2.315168 6.471086 7.940681 7.774631 4.816466 23 C 7.399785 5.388332 5.502391 14.509172 4.332998 24 C 2.454814 6.710184 8.605030 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752096 4.127460 26 C 3.746091 7.844292 9.621103 4.833156 6.830110 27 C 2.830746 6.577481 8.655362 4.833741 5.641624 28 C 4.880645 8.714338 10.557675 3.511186 7.934390 29 C 4.216398 7.588624 9.681867 3.511445 6.933056 30 C 5.073933 8.604411 10.590315 2.591977 7.984415 31 C 6.468495 9.740286 11.731488 1.163402 9.303294 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968536 2.734477 4.159905 9.480676 2.160942 34 H 4.072864 3.303541 3.919839 11.137281 2.194398 35 H 2.799428 5.293257 7.178469 9.319621 2.833946 36 H 4.064485 5.510464 6.986896 11.066675 2.768327 37 H 3.257152 6.387246 7.988576 10.134814 3.502389 38 H 3.792939 1.917715 4.052219 9.744450 1.934181 39 H 5.279599 3.545945 4.959973 11.538134 2.710545 40 H 7.586464 6.078227 5.814311 15.074059 4.730549 41 H 7.581751 5.306507 5.862134 14.000312 4.714281 42 H 6.411550 3.228129 2.153178 12.902034 4.016855 43 H 3.359285 7.332869 8.684294 7.746508 5.836396 44 H 7.099352 2.103221 2.150446 11.911971 4.961052 45 H 4.111185 8.215557 9.827927 5.633539 7.108141 46 H 2.449406 5.888998 8.048774 5.652403 4.881226 47 H 5.847214 9.637215 11.398267 3.494347 8.904619 48 H 4.844643 7.766082 9.922949 3.495020 7.271884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.586000 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583204 7.054532 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689095 8.337993 6.625879 4.732209 27 C 5.223851 5.876566 7.086679 5.359276 4.123779 28 C 7.366348 7.826511 9.445900 7.697992 5.979922 29 C 6.586736 7.141788 8.356872 6.633987 5.509476 30 C 7.548958 8.030016 9.459888 7.706672 6.310241 31 C 8.923369 9.354392 10.760397 9.011881 7.720622 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190851 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465553 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835720 8.595097 6.947564 4.863984 46 H 4.570927 5.312940 6.256289 4.578632 3.716674 47 H 8.305852 8.711140 10.422628 8.681123 6.876337 48 H 7.049105 7.595895 8.616003 6.950708 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309095 6.827688 4.543823 4.997730 22 C 6.662662 7.301194 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925216 7.809781 1.470284 9.276024 9.177968 25 C 4.912272 4.342233 7.250688 5.585240 5.076684 26 C 9.127138 9.158313 2.511244 10.494087 10.524987 27 C 8.141415 7.607221 2.482763 9.440170 8.975453 28 C 10.326674 10.156576 3.780619 11.685547 11.535633 29 C 9.462883 8.776576 3.762792 10.744837 10.134631 30 C 10.483241 9.991338 4.273867 11.805489 11.364374 31 C 11.829917 11.210456 5.702423 13.137641 12.573646 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631932 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569256 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296990 5.490220 5.579937 38 H 4.022992 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102583 4.405544 5.371466 43 H 7.581447 8.341015 2.220576 8.923361 9.593659 44 H 5.798579 4.892437 7.953248 6.368215 5.533499 45 H 9.240345 9.540998 2.745891 10.611618 10.883476 46 H 7.391771 6.661195 2.670873 8.643277 8.014858 47 H 11.250940 11.180293 4.655777 12.619529 12.558984 48 H 9.811046 8.868309 4.630101 11.037124 10.191561 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.078019 8.854796 0.000000 24 C 7.823400 2.538618 9.812039 0.000000 25 C 2.090996 7.662956 5.632893 7.946816 0.000000 26 C 8.830264 3.025629 11.106187 1.403779 9.024822 27 C 8.032777 3.778118 9.783930 1.403216 7.807711 28 C 9.876310 4.409612 12.213752 2.425954 9.857743 29 C 9.167344 4.960032 11.019363 2.426836 8.751849 30 C 10.034421 5.219199 12.180145 2.803776 9.737798 31 C 11.263270 6.624127 13.451886 4.232350 10.817594 32 H 4.950270 4.211287 4.844333 5.688428 6.038176 33 H 3.198226 3.824901 6.132039 4.663768 3.871284 34 H 2.646807 4.614914 5.108097 6.065289 4.137732 35 H 6.410598 4.871276 5.727707 4.901456 6.527716 36 H 6.153627 5.781505 4.316253 6.398551 6.582296 37 H 7.009710 4.634056 5.932966 5.355665 7.593195 38 H 3.677148 5.671178 5.124532 5.635062 3.138956 39 H 4.687800 7.285979 3.372928 7.434837 4.276842 40 H 5.058140 8.515189 2.162733 9.989958 6.336343 41 H 5.779374 9.439993 2.145523 9.850647 5.539574 42 H 1.081145 6.945173 5.175757 8.213039 3.150613 43 H 7.615010 1.080595 9.826188 2.948847 8.471504 44 H 3.136743 8.480617 6.223379 8.508375 1.081491 45 H 8.948898 2.727891 11.342896 2.165832 9.369512 46 H 7.466597 4.044490 8.888267 2.147339 7.141058 47 H 10.706414 5.068265 13.198820 3.408811 10.746641 48 H 9.521959 5.902192 11.179432 3.409985 8.886640 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709021 5.019848 6.821929 6.254514 7.062783 34 H 7.066328 6.557699 8.293675 7.863545 8.651867 35 H 6.254983 4.669798 7.192692 5.859604 7.028244 36 H 7.706551 6.350959 8.763821 7.593415 8.719451 37 H 6.541194 5.516505 7.632879 6.771356 7.738068 38 H 6.935139 5.328703 7.797755 6.404000 7.570769 39 H 8.812859 7.053842 9.703382 8.130864 9.404689 40 H 11.149486 10.261811 12.389682 11.593923 12.599071 41 H 11.223928 9.516628 12.161607 10.598243 11.881834 42 H 9.152611 8.580122 10.278455 9.770401 10.565449 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583816 8.221476 10.304613 9.045124 10.061187 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382551 3.251913 0.000000 34 H 10.015028 2.606382 1.778881 0.000000 35 H 8.269194 3.059450 4.266256 4.749374 0.000000 36 H 9.998166 2.496839 4.716689 4.527048 1.776031 37 H 9.045716 2.473871 4.854807 4.877635 1.774132 38 H 8.740621 4.034336 2.600976 3.460924 3.492642 39 H 10.555162 4.319269 4.530194 4.581160 3.546193 40 H 13.957905 4.494146 6.149626 4.650795 6.438287 41 H 13.028259 5.806229 6.602099 6.116077 5.556464 42 H 11.840122 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667259 5.397769 5.926845 44 H 11.044426 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868327 7.052359 6.736043 46 H 4.596569 5.573804 4.582306 6.085361 3.783651 47 H 2.676179 8.956406 7.685818 9.113620 8.221444 48 H 2.676178 8.048920 6.775303 8.409802 6.060334 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931377 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420191 7.187041 4.508452 5.357789 4.701604 43 H 6.815402 5.592366 6.667638 8.347287 9.354830 44 H 7.266328 8.338925 3.662989 4.661170 7.154569 45 H 8.031566 6.781774 7.433688 9.307567 11.178288 46 H 5.501301 4.870221 4.465245 6.052540 9.516675 47 H 9.757899 8.562236 8.810791 10.753835 13.285724 48 H 7.826682 7.162504 6.520177 8.117423 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610406 0.000000 44 H 5.807192 4.167815 9.291433 0.000000 45 H 11.654948 9.149078 2.249735 10.010249 0.000000 46 H 8.508109 8.074485 4.798808 7.531600 4.298448 47 H 13.207342 11.061491 4.700640 11.199066 2.451514 48 H 10.550377 10.211675 6.348172 9.065098 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120499200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1451 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000568 -0.000003108 -0.000002170 2 9 0.000000303 -0.000002316 -0.000000776 3 9 -0.000000195 0.000001411 -0.000000218 4 8 -0.000000211 0.000001510 0.000000590 5 7 0.000000028 -0.000000916 0.000002826 6 7 0.000000103 -0.000000193 -0.000001525 7 7 -0.000000289 0.000000246 0.000003958 8 7 -0.000000179 -0.000000961 0.000005280 9 7 -0.000000339 0.000002430 -0.000000001 10 6 -0.000000057 0.000000082 0.000000139 11 6 0.000000075 -0.000000359 -0.000001729 12 6 0.000000050 -0.000001255 0.000001327 13 6 -0.000000091 0.000000392 -0.000000030 14 6 -0.000000027 0.000001080 -0.000002864 15 6 0.000000085 -0.000001133 -0.000001513 16 6 0.000000149 -0.000000766 -0.000000446 17 6 -0.000000193 0.000001980 0.000000417 18 6 0.000000240 -0.000001240 -0.000001222 19 6 0.000000095 -0.000000483 -0.000000469 20 6 -0.000000294 0.000002350 0.000000249 21 6 0.000000265 -0.000002124 0.000003861 22 6 0.000000348 -0.000002839 -0.000001866 23 6 -0.000000116 0.000001096 -0.000000124 24 6 0.000000090 -0.000000448 -0.000001172 25 6 -0.000000117 0.000000220 0.000005017 26 6 0.000000292 -0.000001339 -0.000001260 27 6 -0.000000113 0.000001247 -0.000000833 28 6 0.000000102 -0.000000609 -0.000001019 29 6 -0.000000183 0.000001976 -0.000000446 30 6 -0.000000146 0.000001039 -0.000000528 31 6 -0.000000130 0.000001839 -0.000000314 32 1 0.000000260 -0.000001358 -0.000002130 33 1 0.000000115 -0.000001513 0.000001434 34 1 0.000000289 -0.000002508 0.000000870 35 1 -0.000000152 0.000002075 -0.000002448 36 1 -0.000000074 0.000001578 -0.000002908 37 1 0.000000073 0.000000717 -0.000004102 38 1 -0.000000240 0.000001524 0.000001793 39 1 -0.000000391 0.000002939 0.000000644 40 1 0.000000202 -0.000001456 -0.000000819 41 1 -0.000000457 0.000003570 0.000000527 42 1 0.000000211 -0.000003015 0.000003469 43 1 0.000000509 -0.000003809 -0.000002063 44 1 -0.000000397 0.000001219 0.000006076 45 1 0.000000377 -0.000002639 -0.000001611 46 1 -0.000000230 0.000001922 -0.000000652 47 1 0.000000189 -0.000001325 -0.000001093 48 1 -0.000000397 0.000003266 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 8.95D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.57840046D-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= 4.19018959D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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D121 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.614752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714696 2.562753 2 9 0 -3.569171 -1.142493 1.732034 3 9 0 -7.010389 -1.112121 -1.438012 4 8 0 -0.873536 0.290038 -1.258593 5 7 0 -2.130534 2.040722 0.730529 6 7 0 1.550230 -1.017789 0.229943 7 7 0 -1.823186 2.743052 -0.382421 8 7 0 -3.484546 3.761617 0.750816 9 7 0 8.660736 0.930176 -1.670589 10 6 0 -1.561268 -0.209904 -0.138850 11 6 0 -0.886746 -1.562358 0.256224 12 6 0 -1.438015 0.801597 1.025488 13 6 0 -3.038200 -0.457647 -0.476213 14 6 0 -0.805344 -2.513853 -0.940637 15 6 0 0.478386 -1.383444 0.866270 16 6 0 -3.968976 -0.907361 0.461954 17 6 0 -3.519367 -0.242665 -1.770084 18 6 0 2.652127 -0.968657 1.055301 19 6 0 -5.304185 -1.134714 0.170931 20 6 0 -4.851025 -0.456759 -2.113530 21 6 0 -3.121942 2.659746 1.390044 22 6 0 2.404188 -1.316198 2.361073 23 6 0 -5.722448 -0.899758 -1.130594 24 6 0 3.948809 -0.565558 0.491510 25 6 0 -2.665473 3.762669 -0.326773 26 6 0 5.113884 -0.523105 1.273426 27 6 0 4.033610 -0.211604 -0.863680 28 6 0 6.325796 -0.139705 0.723537 29 6 0 5.240577 0.173427 -1.425460 30 6 0 6.396667 0.211824 -0.633138 31 6 0 7.644500 0.607731 -1.204972 32 1 0 -1.527097 -2.012028 1.021017 33 1 0 -0.380003 1.026576 1.182286 34 1 0 -1.859176 0.401380 1.947527 35 1 0 -0.152178 -2.100719 -1.710643 36 1 0 -1.796867 -2.678096 -1.370172 37 1 0 -0.403999 -3.479868 -0.623407 38 1 0 -1.072143 1.245315 -1.315348 39 1 0 -2.815615 0.095400 -2.522221 40 1 0 -5.989095 -1.482379 0.935046 41 1 0 -5.210914 -0.286379 -3.121916 42 1 0 -3.535342 2.283131 2.315320 43 1 0 3.087300 -1.361193 3.197145 44 1 0 -2.679760 4.528942 -1.089823 45 1 0 5.081124 -0.792744 2.323743 46 1 0 3.135053 -0.242844 -1.469287 47 1 0 7.219528 -0.111095 1.337589 48 1 0 5.294148 0.445205 -2.474366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753041 4.678899 0.000000 4 O 4.611106 4.273458 6.297556 0.000000 5 N 5.076039 3.633943 6.201288 2.932839 0.000000 6 N 2.562360 5.336674 8.722108 3.130622 4.811767 7 N 5.930804 4.755717 6.548565 2.772505 1.351440 8 N 7.156604 5.002025 6.401240 4.786122 2.189804 9 N 9.352698 12.862520 15.805354 9.564615 11.110814 10 C 3.861584 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672707 2.969937 6.386118 2.407770 1.449832 13 C 5.017680 2.372193 4.139043 2.420108 2.919235 14 C 3.916130 4.081977 6.380816 2.822685 5.029222 15 C 1.749960 4.146121 7.839966 3.023785 4.306948 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746965 3.660024 18 C 2.538004 6.260410 9.980050 4.400991 5.660007 19 C 6.536680 2.333962 2.345280 4.868686 4.524223 20 C 7.405270 4.111173 2.355563 4.136308 4.661239 21 C 5.959391 3.843695 6.111047 4.205487 1.342028 22 C 1.711998 6.008900 10.154257 5.140569 5.872928 23 C 7.497773 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641451 11.141176 5.200953 6.618779 25 C 7.072936 5.395923 6.623951 4.017274 2.090252 26 C 4.702433 8.717191 12.437718 6.551452 7.703866 27 C 4.977163 8.087433 11.095526 4.948503 6.753603 28 C 6.077531 9.996651 13.545174 7.479566 8.732917 29 C 6.294672 9.450559 12.318237 6.117501 7.903693 30 C 6.767082 10.331802 13.496288 7.297476 8.827096 31 C 8.191656 11.723298 14.757302 8.524127 10.067320 32 H 2.767172 2.330601 6.076441 3.305038 4.107712 33 H 3.271162 3.895880 7.443252 2.596912 2.072905 34 H 3.416398 2.313885 6.347248 3.356052 2.059650 35 H 4.384918 4.944296 6.934458 2.537800 5.198533 36 H 4.784358 3.888807 5.444050 3.110436 5.176052 37 H 3.821330 4.585819 7.064998 3.851768 5.940621 38 H 5.208350 4.606877 6.390252 0.977354 2.436899 39 H 6.469739 4.494320 4.497749 2.325147 3.851492 40 H 6.938204 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453941 42 H 5.866910 3.475093 6.139315 4.881648 2.131621 43 H 2.446120 6.819310 11.113507 6.186145 6.699479 44 H 8.006103 6.396805 7.120195 4.610773 3.131544 45 H 4.433169 8.677560 12.667181 7.033031 7.910428 46 H 4.909699 7.483612 10.182663 4.049339 6.146566 47 H 6.775566 10.845063 14.532603 8.508746 9.613663 48 H 7.118541 9.938462 12.445920 6.288284 8.242751 6 7 8 9 10 6 N 0.000000 7 N 5.089091 0.000000 8 N 6.961537 2.254289 0.000000 9 N 7.613533 10.717206 12.703863 0.000000 10 C 3.235755 2.974538 4.501498 10.398816 0.000000 11 C 2.497218 4.452117 5.944569 10.053842 1.562113 12 C 3.587849 2.428952 3.609079 10.453235 1.547258 13 C 4.676121 3.424840 4.416675 11.841355 1.535096 14 C 3.026086 5.383554 7.029983 10.099546 2.553912 15 C 1.299024 4.887169 6.495368 8.873519 2.558837 16 C 5.525184 4.317742 4.702922 12.939625 2.577686 17 C 5.504702 3.703666 4.731853 12.236845 2.548754 18 C 1.377609 5.989345 7.754157 6.865816 4.444592 19 C 6.855666 5.240288 5.255608 14.236361 3.867901 20 C 6.839787 4.733216 5.278868 13.589977 3.844840 21 C 6.057994 2.198941 1.324467 12.295950 3.606676 22 C 2.315168 6.471086 7.940675 7.774631 4.816465 23 C 7.399786 5.388327 5.502393 14.509178 4.332998 24 C 2.454814 6.710185 8.605025 5.395752 5.557409 25 C 6.398036 1.323694 1.353544 11.752101 4.127460 26 C 3.746092 7.844269 9.621069 4.833156 6.830101 27 C 2.830746 6.577512 8.655389 4.833741 5.641636 28 C 4.880646 8.714318 10.557645 3.511186 7.934383 29 C 4.216399 7.588652 9.681893 3.511445 6.933066 30 C 5.073934 8.604415 10.590313 2.591977 7.984417 31 C 6.468495 9.740291 11.731486 1.163402 9.303296 32 H 3.329302 4.966698 6.102426 10.940441 2.143387 33 H 2.968532 2.734479 4.159904 9.480672 2.160942 34 H 4.072859 3.303540 3.919839 11.137276 2.194398 35 H 2.799429 5.293256 7.178471 9.319624 2.833946 36 H 4.064486 5.510461 6.986899 11.066677 2.768327 37 H 3.257153 6.387245 7.988578 10.134816 3.502390 38 H 3.792942 1.917715 4.052221 9.744457 1.934181 39 H 5.279602 3.545943 4.959979 11.538144 2.710545 40 H 7.586464 6.078222 5.814311 15.074060 4.730549 41 H 7.581754 5.306504 5.862139 14.000322 4.714281 42 H 6.411545 3.228129 2.153178 12.902026 4.016857 43 H 3.359285 7.332870 8.684289 7.746508 5.836396 44 H 7.099353 2.103222 2.150446 11.911979 4.961052 45 H 4.111186 8.215514 9.827869 5.633539 7.108125 46 H 2.449406 5.889056 8.048830 5.652403 4.881249 47 H 5.847215 9.637182 11.398220 3.494347 8.904607 48 H 4.844643 7.766130 9.922997 3.495020 7.271901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505906 2.910729 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815318 4.491008 17 C 3.574662 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456899 5.914938 4.280830 2.221020 19 C 4.438910 4.407589 2.451918 4.834995 5.829536 20 C 4.749062 4.804741 2.442773 4.687734 6.175805 21 C 4.909971 2.534014 3.634290 6.129015 5.439125 22 C 3.914234 4.585996 6.197329 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178735 6.532362 24 C 4.942830 5.583200 7.054533 5.333749 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174327 6.689072 8.337986 6.625890 4.732210 27 C 5.223852 5.876582 7.086690 5.359268 4.123780 28 C 7.366349 7.826493 9.445895 7.698001 5.979922 29 C 6.586737 7.141802 8.356882 6.633980 5.509477 30 C 7.548959 8.030013 9.459891 7.706674 6.310242 31 C 8.923371 9.354390 10.760400 9.011883 7.720623 32 H 1.094149 2.815039 2.634621 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828877 4.236819 3.133513 35 H 2.167484 4.190851 3.542969 1.090969 2.748195 36 H 2.172177 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718959 38 H 3.222924 2.410448 2.733059 3.787207 3.751529 39 H 3.766756 3.870754 2.131092 3.653874 4.951696 40 H 5.147928 5.092844 3.427755 5.608333 6.468603 41 H 5.633683 5.711342 3.427793 5.397098 7.034011 42 H 5.103208 2.873568 3.943561 6.408214 5.626147 43 H 4.947982 5.465549 7.199424 5.796771 3.498558 44 H 6.490815 4.462014 5.036970 7.289489 6.982584 45 H 6.362579 6.835683 8.595084 6.947582 4.863985 46 H 4.570927 5.312976 6.256309 4.578612 3.716675 47 H 8.305854 8.711112 10.422619 8.681137 6.876338 48 H 7.049106 7.595921 8.616020 6.950695 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826214 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781939 4.309100 6.827681 4.543825 4.997735 22 C 6.662658 7.301194 1.373789 8.015526 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925215 7.809784 1.470284 9.276023 9.177971 25 C 4.912269 4.342233 7.250686 5.585237 5.076683 26 C 9.127130 9.158310 2.511244 10.494081 10.524984 27 C 8.141423 7.607234 2.482764 9.440179 8.975465 28 C 10.326668 10.156574 3.780619 11.685542 11.535632 29 C 9.462891 8.776589 3.762793 10.744845 10.134644 30 C 10.483242 9.991343 4.273867 11.805491 11.364380 31 C 11.829919 11.210462 5.702423 13.137643 12.573654 32 H 2.737812 3.858760 4.307634 3.969725 4.826256 33 H 4.140014 4.492557 3.631927 5.471890 5.749150 34 H 2.893266 4.122094 4.798429 4.169408 5.116615 35 H 4.551069 3.846279 4.098309 5.569260 4.994406 36 H 3.348171 3.009694 5.347771 4.130170 3.849000 37 H 4.528230 4.636795 4.296993 5.490223 5.579937 38 H 4.022991 2.899962 4.938809 5.077769 4.220675 39 H 3.352770 1.084097 6.620202 3.867716 2.148209 40 H 2.152984 3.867062 8.657314 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715137 4.803169 7.102573 4.405551 5.371474 43 H 7.581442 8.341014 2.220576 8.923356 9.593658 44 H 5.798575 4.892436 7.953249 6.368211 5.533496 45 H 9.240330 9.540988 2.745891 10.611606 10.883467 46 H 7.391787 6.661216 2.670874 8.643292 8.014877 47 H 11.250929 11.180287 4.655777 12.619520 12.558980 48 H 9.811060 8.868328 4.630101 11.037138 10.191579 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078022 8.854793 0.000000 24 C 7.823393 2.538618 9.812040 0.000000 25 C 2.090996 7.662955 5.632890 7.946815 0.000000 26 C 8.830231 3.025629 11.106182 1.403779 9.024794 27 C 8.032799 3.778118 9.783940 1.403216 7.807743 28 C 9.876281 4.409611 12.213750 2.425955 9.857718 29 C 9.167364 4.960032 11.019374 2.426837 8.751880 30 C 10.034416 5.219199 12.180149 2.803776 9.737800 31 C 11.263266 6.624127 13.451891 4.232350 10.817598 32 H 4.950271 4.211286 4.844331 5.688428 6.038176 33 H 3.198224 3.824898 6.132039 4.663762 3.871284 34 H 2.646806 4.614906 5.108098 6.065282 4.137732 35 H 6.410599 4.871277 5.727711 4.901458 6.527716 36 H 6.153630 5.781506 4.316256 6.398553 6.582295 37 H 7.009712 4.634058 5.932968 5.355668 7.593195 38 H 3.677150 5.671181 5.124531 5.635065 3.138957 39 H 4.687805 7.285980 3.372928 7.434842 4.276844 40 H 5.058141 8.515184 2.162733 9.989956 6.336338 41 H 5.779380 9.439993 2.145523 9.850651 5.539574 42 H 1.081145 6.945162 5.175765 8.213028 3.150613 43 H 7.615002 1.080595 9.826185 2.948847 8.471503 44 H 3.136743 8.480617 6.223375 8.508376 1.081491 45 H 8.948842 2.727890 11.342886 2.165832 9.369461 46 H 7.466645 4.044491 8.888284 2.147339 7.141119 47 H 10.706368 5.068264 13.198814 3.408811 10.746600 48 H 9.521997 5.902193 11.179448 3.409985 8.886692 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810525 6.141261 8.078492 7.520830 8.394509 33 H 5.708994 5.019866 6.821906 6.254528 7.062778 34 H 7.066304 6.557710 8.293654 7.863555 8.651861 35 H 6.254994 4.669789 7.192702 5.859597 7.028246 36 H 7.706561 6.350952 8.763830 7.593409 8.719453 37 H 6.541212 5.516489 7.632895 6.771343 7.738070 38 H 6.935128 5.328727 7.797746 6.404022 7.570775 39 H 8.812857 7.053857 9.703382 8.130879 9.404697 40 H 11.149478 10.261818 12.389676 11.593930 12.599072 41 H 11.223927 9.516641 12.161608 10.598257 11.881842 42 H 9.152575 8.580140 10.278422 9.770417 10.565440 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583789 8.221512 10.304590 9.045159 10.061193 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.382546 3.251915 0.000000 34 H 10.015023 2.606384 1.778881 0.000000 35 H 8.269196 3.059450 4.266253 4.749373 0.000000 36 H 9.998169 2.496839 4.716688 4.527050 1.776031 37 H 9.045718 2.473871 4.854806 4.877636 1.774132 38 H 8.740627 4.034337 2.600977 3.460925 3.492641 39 H 10.555171 4.319267 4.530195 4.581162 3.546195 40 H 13.957907 4.494145 6.149626 4.650796 6.438292 41 H 13.028269 5.806227 6.602099 6.116079 5.556468 42 H 11.840114 4.914943 3.580344 2.546722 6.846337 43 H 6.635011 5.143130 4.667257 5.397762 5.926846 44 H 11.044433 6.969115 4.766333 5.189954 7.122254 45 H 4.580837 6.844877 5.868284 7.052321 6.736061 46 H 4.596569 5.573803 4.582345 6.085390 3.783629 47 H 2.676179 8.956407 7.685785 9.113590 8.221459 48 H 2.676178 8.048919 6.775330 8.409822 6.060320 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990161 4.822090 0.000000 39 H 3.171331 4.712104 2.412165 0.000000 40 H 4.931383 6.132865 6.056485 4.951066 0.000000 41 H 4.521574 6.288669 4.768564 2.498569 4.300573 42 H 6.420196 7.187043 4.508455 5.357796 4.701609 43 H 6.815403 5.592367 6.667642 8.347288 9.354824 44 H 7.266326 8.338925 3.662990 4.661171 7.154563 45 H 8.031583 6.781806 7.433664 9.307559 11.178274 46 H 5.501283 4.870187 4.465290 6.052564 9.516688 47 H 9.757913 8.562261 8.810774 10.753831 13.285714 48 H 7.826670 7.162481 6.520212 8.117445 11.943670 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807190 4.167815 9.291435 0.000000 45 H 11.654941 9.149020 2.249733 10.010199 0.000000 46 H 8.508129 8.074527 4.798810 7.531666 4.298448 47 H 13.207340 11.061443 4.700639 11.199026 2.451514 48 H 10.550397 10.211708 6.348173 9.065157 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3120101456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3043 1662. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000275 -0.000003172 -0.000002048 2 9 0.000000320 -0.000002336 -0.000000719 3 9 -0.000000116 0.000001418 -0.000000200 4 8 -0.000000193 0.000001445 0.000000614 5 7 -0.000000053 -0.000001083 0.000003017 6 7 0.000000049 -0.000000297 -0.000001187 7 7 -0.000000073 0.000000478 0.000003533 8 7 0.000000009 -0.000001320 0.000005261 9 7 -0.000000244 0.000002448 -0.000000053 10 6 0.000000056 0.000000067 0.000000042 11 6 0.000000174 -0.000000430 -0.000001586 12 6 0.000000183 -0.000001456 0.000001289 13 6 -0.000000009 0.000000450 0.000000009 14 6 -0.000000012 0.000001101 -0.000002858 15 6 0.000000330 -0.000000989 -0.000001784 16 6 0.000000064 -0.000000785 -0.000000384 17 6 -0.000000324 0.000001995 0.000000253 18 6 0.000000188 -0.000001099 -0.000001796 19 6 0.000000054 -0.000000490 -0.000000505 20 6 -0.000000284 0.000002339 0.000000304 21 6 -0.000000103 -0.000001635 0.000003905 22 6 0.000000467 -0.000002816 -0.000001853 23 6 -0.000000152 0.000001097 -0.000000183 24 6 0.000000139 -0.000000430 -0.000001193 25 6 -0.000000276 0.000000280 0.000005248 26 6 0.000000087 -0.000001359 -0.000001330 27 6 -0.000000149 0.000001189 -0.000000599 28 6 0.000000104 -0.000000655 -0.000000886 29 6 -0.000000341 0.000001968 -0.000000461 30 6 -0.000000084 0.000001071 -0.000000631 31 6 -0.000000223 0.000001811 -0.000000254 32 1 0.000000235 -0.000001346 -0.000002135 33 1 0.000000139 -0.000001481 0.000001434 34 1 0.000000245 -0.000002507 0.000000891 35 1 -0.000000165 0.000002067 -0.000002434 36 1 -0.000000080 0.000001574 -0.000002915 37 1 0.000000061 0.000000735 -0.000004107 38 1 -0.000000281 0.000001563 0.000001839 39 1 -0.000000366 0.000002952 0.000000664 40 1 0.000000210 -0.000001459 -0.000000816 41 1 -0.000000449 0.000003566 0.000000549 42 1 0.000000257 -0.000003042 0.000003406 43 1 0.000000604 -0.000003815 -0.000001952 44 1 -0.000000361 0.000001156 0.000006095 45 1 0.000000378 -0.000002653 -0.000001631 46 1 -0.000000163 0.000001943 -0.000000633 47 1 0.000000243 -0.000001331 -0.000001089 48 1 -0.000000371 0.000003274 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 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= -4.55D-13 DEPred=-2.61D-12 R= 1.74D-01 Trust test= 1.74D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.30074951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 0.00000 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2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 0.00000 0.00000 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-0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.992411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714695 2.562766 2 9 0 -3.569173 -1.142478 1.732042 3 9 0 -7.010387 -1.112130 -1.438008 4 8 0 -0.873532 0.290022 -1.258596 5 7 0 -2.130529 2.040727 0.730508 6 7 0 1.550228 -1.017789 0.229955 7 7 0 -1.823174 2.743047 -0.382447 8 7 0 -3.484538 3.761624 0.750775 9 7 0 8.660720 0.930206 -1.670591 10 6 0 -1.561267 -0.209909 -0.138848 11 6 0 -0.886747 -1.562360 0.256239 12 6 0 -1.438012 0.801603 1.025480 13 6 0 -3.038199 -0.457652 -0.476211 14 6 0 -0.805347 -2.513867 -0.940613 15 6 0 0.478385 -1.383443 0.866283 16 6 0 -3.968976 -0.907356 0.461959 17 6 0 -3.519364 -0.242681 -1.770084 18 6 0 2.652127 -0.968659 1.055310 19 6 0 -5.304185 -1.134710 0.170937 20 6 0 -4.851022 -0.456776 -2.113530 21 6 0 -3.121939 2.659758 1.390013 22 6 0 2.404190 -1.316200 2.361082 23 6 0 -5.722447 -0.899765 -1.130591 24 6 0 3.948807 -0.565558 0.491515 25 6 0 -2.665461 3.762666 -0.326811 26 6 0 5.113902 -0.523193 1.273406 27 6 0 4.033585 -0.211512 -0.863652 28 6 0 6.325811 -0.139785 0.723516 29 6 0 5.240548 0.173528 -1.425434 30 6 0 6.396658 0.211839 -0.633136 31 6 0 7.644487 0.607755 -1.204973 32 1 0 -1.527100 -2.012022 1.021036 33 1 0 -0.380000 1.026581 1.182278 34 1 0 -1.859177 0.401395 1.947522 35 1 0 -0.152179 -2.100742 -1.710622 36 1 0 -1.796870 -2.678112 -1.370147 37 1 0 -0.404003 -3.479879 -0.623374 38 1 0 -1.072136 1.245300 -1.315358 39 1 0 -2.815610 0.095377 -2.522223 40 1 0 -5.989096 -1.482368 0.935054 41 1 0 -5.210909 -0.286404 -3.121918 42 1 0 -3.535343 2.283152 2.315291 43 1 0 3.087304 -1.361189 3.197154 44 1 0 -2.679743 4.528932 -1.089867 45 1 0 5.081161 -0.792914 2.323703 46 1 0 3.135012 -0.242686 -1.469239 47 1 0 7.219559 -0.111245 1.337547 48 1 0 5.294101 0.445379 -2.474322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611111 4.273459 6.297555 0.000000 5 N 5.076052 3.633945 6.201289 2.932838 0.000000 6 N 2.562360 5.336673 8.722105 3.130617 4.811761 7 N 5.930814 4.755720 6.548570 2.772505 1.351440 8 N 7.156619 5.002026 6.401239 4.786120 2.189804 9 N 9.352698 12.862512 15.805342 9.564598 11.110787 10 C 3.861590 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672719 2.969937 6.386118 2.407770 1.449832 13 C 5.017685 2.372193 4.139043 2.420108 2.919235 14 C 3.916125 4.081976 6.380814 2.822686 5.029222 15 C 1.749960 4.146122 7.839966 3.023785 4.306948 16 C 5.229517 1.352123 3.591934 3.738422 3.484709 17 C 6.259431 3.616214 3.612957 2.746965 3.660024 18 C 2.538005 6.260411 9.980049 4.400989 5.660008 19 C 6.536685 2.333962 2.345280 4.868686 4.524225 20 C 7.405273 4.111173 2.355563 4.136308 4.661239 21 C 5.959406 3.843696 6.111045 4.205486 1.342028 22 C 1.711999 6.008905 10.154260 5.140572 5.872938 23 C 7.497777 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641451 11.141173 5.200948 6.618773 25 C 7.072948 5.395925 6.623955 4.017273 2.090252 26 C 4.702435 8.717205 12.437725 6.551467 7.703909 27 C 4.977161 8.087413 11.095508 4.948466 6.753534 28 C 6.077532 9.996661 13.545177 7.479575 8.732947 29 C 6.294671 9.450540 12.318217 6.117465 7.903625 30 C 6.767082 10.331796 13.496279 7.297463 8.827076 31 C 8.191656 11.723291 14.757291 8.524112 10.067296 32 H 2.767172 2.330600 6.076442 3.305038 4.107712 33 H 3.271174 3.895880 7.443253 2.596913 2.072905 34 H 3.416412 2.313885 6.347247 3.356052 2.059650 35 H 4.384913 4.944295 6.934456 2.537800 5.198533 36 H 4.784354 3.888805 5.444049 3.110436 5.176052 37 H 3.821321 4.585818 7.064996 3.851769 5.940621 38 H 5.208356 4.606878 6.390253 0.977354 2.436897 39 H 6.469742 4.494320 4.497749 2.325147 3.851491 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360962 5.195103 2.599133 4.755742 5.453941 42 H 5.866928 3.475092 6.139310 4.881647 2.131622 43 H 2.446121 6.819316 11.113510 6.186148 6.699488 44 H 8.006114 6.396808 7.120201 4.610773 3.131544 45 H 4.433171 8.677588 12.667198 7.033064 7.910516 46 H 4.909696 7.483577 10.182634 4.049269 6.146445 47 H 6.775568 10.845082 14.532613 8.508766 9.613721 48 H 7.118540 9.938431 12.445891 6.288229 8.242645 6 7 8 9 10 6 N 0.000000 7 N 5.089083 0.000000 8 N 6.961531 2.254290 0.000000 9 N 7.613531 10.717170 12.703827 0.000000 10 C 3.235751 2.974539 4.501497 10.398803 0.000000 11 C 2.497218 4.452117 5.944569 10.053840 1.562113 12 C 3.587845 2.428952 3.609079 10.453216 1.547258 13 C 4.676118 3.424843 4.416674 11.841343 1.535096 14 C 3.026088 5.383555 7.029982 10.099551 2.553912 15 C 1.299024 4.887169 6.495369 8.873517 2.558837 16 C 5.525182 4.317746 4.702921 12.939615 2.577687 17 C 5.504699 3.703669 4.731850 12.236830 2.548755 18 C 1.377609 5.989342 7.754159 6.865815 4.444592 19 C 6.855664 5.240292 5.255608 14.236350 3.867902 20 C 6.839784 4.733220 5.278865 13.589962 3.844841 21 C 6.057989 2.198941 1.324467 12.295922 3.606675 22 C 2.315168 6.471093 7.940687 7.774631 4.816469 23 C 7.399784 5.388332 5.502392 14.509165 4.332998 24 C 2.454814 6.710174 8.605018 5.395752 5.557405 25 C 6.398029 1.323694 1.353544 11.752061 4.127460 26 C 3.746090 7.844310 9.621121 4.833157 6.830116 27 C 2.830745 6.577431 8.655308 4.833741 5.641605 28 C 4.880644 8.714347 10.557684 3.511186 7.934392 29 C 4.216397 7.588571 9.681810 3.511445 6.933037 30 C 5.073933 8.604388 10.590289 2.591977 7.984406 31 C 6.468494 9.740259 11.731456 1.163402 9.303284 32 H 3.329302 4.966699 6.102425 10.940440 2.143387 33 H 2.968527 2.734478 4.159905 9.480653 2.160942 34 H 4.072857 3.303541 3.919839 11.137262 2.194398 35 H 2.799431 5.293256 7.178470 9.319626 2.833946 36 H 4.064487 5.510463 6.986897 11.066680 2.768326 37 H 3.257158 6.387245 7.988577 10.134828 3.502389 38 H 3.792935 1.917714 4.052219 9.744433 1.934181 39 H 5.279598 3.545945 4.959975 11.538127 2.710545 40 H 7.586462 6.078227 5.814312 15.074051 4.730549 41 H 7.581751 5.306508 5.862136 14.000307 4.714281 42 H 6.411542 3.228129 2.153177 12.902003 4.016856 43 H 3.359285 7.332877 8.684301 7.746509 5.836400 44 H 7.099345 2.103221 2.150446 11.911934 4.961052 45 H 4.111185 8.215602 9.827976 5.633540 7.108157 46 H 2.449405 5.888916 8.048690 5.652404 4.881193 47 H 5.847213 9.637240 11.398294 3.494347 8.904627 48 H 4.844642 7.766004 9.922864 3.495020 7.271857 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070719 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815317 4.491009 17 C 3.574662 3.638369 1.397083 3.634859 4.922780 18 C 3.676224 4.456900 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834994 5.829536 20 C 4.749062 4.804741 2.442773 4.687733 6.175805 21 C 4.909971 2.534015 3.634289 6.129014 5.439126 22 C 3.914234 4.586005 6.197332 4.757806 2.438784 23 C 5.074083 5.089172 2.798011 5.178734 6.532363 24 C 4.942829 5.583195 7.054530 5.333749 3.585138 25 C 5.644438 3.478967 4.239380 6.575077 6.147331 26 C 6.174325 6.689106 8.337998 6.625871 4.732209 27 C 5.223850 5.876529 7.086665 5.359292 4.123778 28 C 7.366347 7.826516 9.445902 7.697987 5.979921 29 C 6.586734 7.141752 8.356857 6.634001 5.509475 30 C 7.548957 8.029999 9.459881 7.706677 6.310240 31 C 8.923368 9.354373 10.760389 9.011887 7.720621 32 H 1.094149 2.815039 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828875 4.236819 3.133515 35 H 2.167484 4.190850 3.542968 1.090969 2.748194 36 H 2.172178 4.239838 2.696379 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147927 5.092845 3.427755 5.608331 6.468603 41 H 5.633683 5.711341 3.427793 5.397098 7.034011 42 H 5.103208 2.873569 3.943558 6.408213 5.626149 43 H 4.947983 5.465558 7.199428 5.796767 3.498558 44 H 6.490815 4.462014 5.036972 7.289489 6.982583 45 H 6.362577 6.835751 8.595110 6.947547 4.863984 46 H 4.570926 5.312882 6.256265 4.578661 3.716673 47 H 8.305851 8.711155 10.422635 8.681113 6.876337 48 H 7.049104 7.595845 8.615981 6.950731 6.139654 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647919 6.826213 0.000000 19 C 1.385340 2.783678 8.007033 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781939 4.309097 6.827684 4.543824 4.997732 22 C 6.662662 7.301196 1.373789 8.015530 8.567313 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925213 7.809780 1.470284 9.276021 9.177967 25 C 4.912272 4.342234 7.250685 5.585241 5.076685 26 C 9.127142 9.158319 2.511244 10.494090 10.524992 27 C 8.141402 7.607209 2.482763 9.440159 8.975443 28 C 10.326675 10.156579 3.780619 11.685548 11.535636 29 C 9.462869 8.776563 3.762792 10.744825 10.134620 30 C 10.483234 9.991332 4.273867 11.805484 11.364370 31 C 11.829910 11.210449 5.702423 13.137634 12.573641 32 H 2.737812 3.858761 4.307634 3.969725 4.826256 33 H 4.140014 4.492557 3.631928 5.471890 5.749150 34 H 2.893265 4.122093 4.798432 4.169407 5.116614 35 H 4.551068 3.846279 4.098307 5.569259 4.994405 36 H 3.348169 3.009694 5.347769 4.130168 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899963 4.938807 5.077770 4.220677 39 H 3.352770 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657315 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715134 4.803164 7.102578 4.405546 5.371468 43 H 7.581447 8.341017 2.220576 8.923361 9.593661 44 H 5.798579 4.892438 7.953246 6.368215 5.533500 45 H 9.240356 9.541010 2.745891 10.611627 10.883486 46 H 7.391750 6.661173 2.670872 8.643259 8.014841 47 H 11.250946 11.180301 4.655777 12.619534 12.558991 48 H 9.811027 8.868289 4.630101 11.037107 10.191544 21 22 23 24 25 21 C 0.000000 22 C 6.876723 0.000000 23 C 5.078020 8.854796 0.000000 24 C 7.823388 2.538618 9.812037 0.000000 25 C 2.090996 7.662963 5.632894 7.946805 0.000000 26 C 8.830280 3.025630 11.106190 1.403779 9.024842 27 C 8.032728 3.778117 9.783920 1.403216 7.807656 28 C 9.876317 4.409613 12.213754 2.425954 9.857752 29 C 9.167293 4.960031 11.019353 2.426836 8.751791 30 C 10.034397 5.219199 12.180140 2.803776 9.737772 31 C 11.263241 6.624127 13.451880 4.232350 10.817563 32 H 4.950271 4.211286 4.844331 5.688427 6.038177 33 H 3.198225 3.824908 6.132039 4.663758 3.871284 34 H 2.646807 4.614917 5.108096 6.065281 4.137732 35 H 6.410598 4.871273 5.727710 4.901457 6.527715 36 H 6.153629 5.781503 4.316255 6.398552 6.582296 37 H 7.009711 4.634051 5.932967 5.355670 7.593195 38 H 3.677148 5.671185 5.124532 5.635057 3.138956 39 H 4.687801 7.285981 3.372928 7.434836 4.276843 40 H 5.058141 8.515188 2.162733 9.989955 6.336343 41 H 5.779377 9.439995 2.145523 9.850646 5.539576 42 H 1.081145 6.945177 5.175759 8.213027 3.150613 43 H 7.615015 1.080595 9.826189 2.948847 8.471512 44 H 3.136743 8.480624 6.223380 8.508365 1.081491 45 H 8.948942 2.727893 11.342905 2.165832 9.369561 46 H 7.466521 4.044488 8.888251 2.147339 7.140972 47 H 10.706437 5.068266 13.198825 3.408811 10.746669 48 H 9.521884 5.902192 11.179416 3.409985 8.886552 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810522 6.141262 8.078490 7.520831 8.394508 33 H 5.709034 5.019805 6.821934 6.254472 7.062764 34 H 7.066338 6.557666 8.293678 7.863513 8.651851 35 H 6.254974 4.669814 7.192686 5.859619 7.028248 36 H 7.706544 6.350972 8.763816 7.593428 8.719455 37 H 6.541181 5.516534 7.632872 6.771384 7.738079 38 H 6.935153 5.328670 7.797762 6.403967 7.570756 39 H 8.812865 7.053829 9.703386 8.130850 9.404684 40 H 11.149488 10.261801 12.389682 11.593912 12.599066 41 H 11.223933 9.516619 12.161611 10.598233 11.881830 42 H 9.152625 8.580076 10.278460 9.770353 10.565425 43 H 2.917215 4.325200 4.254250 5.325423 5.300694 44 H 9.583837 8.221420 10.304624 9.045062 10.061160 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382529 3.251914 0.000000 34 H 10.015011 2.606383 1.778881 0.000000 35 H 8.269198 3.059450 4.266254 4.749373 0.000000 36 H 9.998171 2.496840 4.716688 4.527049 1.776031 37 H 9.045729 2.473871 4.854806 4.877635 1.774132 38 H 8.740605 4.034336 2.600976 3.460924 3.492642 39 H 10.555156 4.319267 4.530195 4.581160 3.546195 40 H 13.957899 4.494145 6.149626 4.650795 6.438291 41 H 13.028255 5.806227 6.602099 6.116077 5.556467 42 H 11.840094 4.914942 3.580346 2.546723 6.846335 43 H 6.635012 5.143131 4.667266 5.397773 5.926842 44 H 11.044393 6.969116 4.766332 5.189954 7.122253 45 H 4.580837 6.844872 5.868364 7.052388 6.736025 46 H 4.596570 5.573805 4.582237 6.085311 3.783684 47 H 2.676179 8.956404 7.685835 9.113633 8.221433 48 H 2.676178 8.048921 6.775245 8.409757 6.060358 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990162 4.822091 0.000000 39 H 3.171332 4.712105 2.412166 0.000000 40 H 4.931381 6.132864 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420194 7.187042 4.508452 5.357791 4.701606 43 H 6.815400 5.592361 6.667645 8.347290 9.354829 44 H 7.266327 8.338925 3.662989 4.661171 7.154569 45 H 8.031551 6.781745 7.433717 9.307580 11.178296 46 H 5.501325 4.870271 4.465185 6.052517 9.516659 47 H 9.757890 8.562220 8.810808 10.753843 13.285728 48 H 7.826702 7.162546 6.520126 8.117402 11.943642 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485522 7.610411 0.000000 44 H 5.807194 4.167815 9.291442 0.000000 45 H 11.654958 9.149120 2.249738 10.010301 0.000000 46 H 8.508094 8.074415 4.798807 7.531510 4.298448 47 H 13.207349 11.061512 4.700642 11.199097 2.451514 48 H 10.550362 10.211606 6.348172 9.065004 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478970 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741235 0.0623014 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3123854879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000576 -0.000003159 -0.000002089 2 9 0.000000310 -0.000002318 -0.000000773 3 9 -0.000000170 0.000001412 -0.000000219 4 8 -0.000000204 0.000001499 0.000000606 5 7 0.000000024 -0.000001053 0.000003047 6 7 0.000000080 -0.000000187 -0.000001402 7 7 -0.000000167 0.000000382 0.000003761 8 7 -0.000000001 -0.000001078 0.000005334 9 7 -0.000000303 0.000002421 -0.000000015 10 6 -0.000000054 0.000000057 0.000000070 11 6 0.000000079 -0.000000346 -0.000001742 12 6 0.000000116 -0.000001397 0.000001341 13 6 -0.000000034 0.000000414 0.000000070 14 6 -0.000000027 0.000001125 -0.000002848 15 6 0.000000159 -0.000001095 -0.000001669 16 6 0.000000112 -0.000000787 -0.000000431 17 6 -0.000000241 0.000001984 0.000000342 18 6 0.000000213 -0.000001302 -0.000001358 19 6 0.000000072 -0.000000484 -0.000000514 20 6 -0.000000297 0.000002353 0.000000262 21 6 0.000000030 -0.000001876 0.000003743 22 6 0.000000396 -0.000002755 -0.000001881 23 6 -0.000000120 0.000001089 -0.000000094 24 6 0.000000042 -0.000000454 -0.000001129 25 6 -0.000000306 0.000000243 0.000005081 26 6 0.000000219 -0.000001354 -0.000001268 27 6 -0.000000089 0.000001236 -0.000000786 28 6 0.000000149 -0.000000566 -0.000001076 29 6 -0.000000129 0.000001965 -0.000000463 30 6 -0.000000118 0.000001046 -0.000000555 31 6 -0.000000234 0.000001827 -0.000000267 32 1 0.000000226 -0.000001356 -0.000002127 33 1 0.000000136 -0.000001494 0.000001434 34 1 0.000000273 -0.000002509 0.000000907 35 1 -0.000000157 0.000002068 -0.000002447 36 1 -0.000000085 0.000001574 -0.000002911 37 1 0.000000079 0.000000714 -0.000004100 38 1 -0.000000238 0.000001538 0.000001782 39 1 -0.000000388 0.000002946 0.000000636 40 1 0.000000212 -0.000001455 -0.000000826 41 1 -0.000000446 0.000003574 0.000000537 42 1 0.000000251 -0.000003057 0.000003440 43 1 0.000000487 -0.000003806 -0.000002035 44 1 -0.000000371 0.000001198 0.000006082 45 1 0.000000392 -0.000002618 -0.000001591 46 1 -0.000000236 0.000001911 -0.000000661 47 1 0.000000175 -0.000001321 -0.000001095 48 1 -0.000000393 0.000003253 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000030 Search for a local minimum. Step number 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= 4.00D-11 DEPred=-6.99D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.14359076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23152 0.76848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 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1.89055 A36 1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A38 2.19319 0.00000 0.00000 -0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 0.00000 0.00000 -0.00000 0.00000 2.05663 A44 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 -0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06648 -0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 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2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A76 2.09846 -0.00000 -0.00000 0.00000 -0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A79 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12090 0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 -0.00000 0.00001 -0.00000 0.00001 3.14019 D5 -2.80453 0.00000 -0.00000 0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 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0.00000 -0.00000 0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92411 -0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24692 0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 -0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17209 -0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 -0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15755 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92708 0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02711 0.00000 0.00000 -0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D102 0.00241 -0.00000 -0.00001 -0.00000 -0.00001 0.00240 D103 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 -3.13953 -0.00000 -0.00001 0.00000 -0.00001 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D111 3.13959 0.00000 0.00001 -0.00000 0.00001 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.474334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714678 2.562761 2 9 0 -3.569174 -1.142497 1.732032 3 9 0 -7.010383 -1.112132 -1.438024 4 8 0 -0.873534 0.290044 -1.258586 5 7 0 -2.130543 2.040724 0.730531 6 7 0 1.550232 -1.017785 0.229947 7 7 0 -1.823189 2.743056 -0.382416 8 7 0 -3.484562 3.761614 0.750811 9 7 0 8.660739 0.930157 -1.670600 10 6 0 -1.561269 -0.209901 -0.138845 11 6 0 -0.886744 -1.562353 0.256231 12 6 0 -1.438021 0.801601 1.025493 13 6 0 -3.038199 -0.457647 -0.476213 14 6 0 -0.805341 -2.513850 -0.940629 15 6 0 0.478387 -1.383435 0.866276 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519363 -0.242665 -1.770085 18 6 0 2.652129 -0.968650 1.055304 19 6 0 -5.304183 -1.134721 0.170924 20 6 0 -4.851019 -0.456762 -2.113535 21 6 0 -3.121959 2.659743 1.390040 22 6 0 2.404190 -1.316183 2.361077 23 6 0 -5.722444 -0.899765 -1.130602 24 6 0 3.948812 -0.565556 0.491509 25 6 0 -2.665482 3.762671 -0.326773 26 6 0 5.113892 -0.523125 1.273419 27 6 0 4.033608 -0.211588 -0.863677 28 6 0 6.325805 -0.139730 0.723527 29 6 0 5.240574 0.173439 -1.425460 30 6 0 6.396670 0.211815 -0.633144 31 6 0 7.644504 0.607717 -1.204982 32 1 0 -1.527095 -2.012023 1.021025 33 1 0 -0.380011 1.026583 1.182295 34 1 0 -1.859185 0.401383 1.947530 35 1 0 -0.152176 -2.100716 -1.710635 36 1 0 -1.796864 -2.678095 -1.370163 37 1 0 -0.403993 -3.479863 -0.623397 38 1 0 -1.072142 1.245321 -1.315341 39 1 0 -2.815609 0.095403 -2.522219 40 1 0 -5.989095 -1.482389 0.935036 41 1 0 -5.210905 -0.286382 -3.121922 42 1 0 -3.535364 2.283126 2.315313 43 1 0 3.087303 -1.361172 3.197150 44 1 0 -2.679766 4.528944 -1.089821 45 1 0 5.081135 -0.792779 2.323732 46 1 0 3.135047 -0.242812 -1.469278 47 1 0 7.219541 -0.111137 1.337574 48 1 0 5.294142 0.445230 -2.474363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611101 4.273458 6.297556 0.000000 5 N 5.076035 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336678 8.722107 3.130621 4.811774 7 N 5.930797 4.755721 6.548569 2.772506 1.351440 8 N 7.156601 5.002025 6.401235 4.786120 2.189804 9 N 9.352698 12.862526 15.805350 9.564615 11.110832 10 C 3.861582 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672703 2.969937 6.386118 2.407769 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916132 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259427 3.616214 3.612957 2.746966 3.660023 18 C 2.538005 6.260415 9.980050 4.400988 5.660014 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959390 3.843695 6.111042 4.205485 1.342028 22 C 1.711999 6.008905 10.154259 5.140564 5.872930 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641457 11.141175 5.200952 6.618790 25 C 7.072930 5.395925 6.623952 4.017274 2.090252 26 C 4.702433 8.717201 12.437720 6.551455 7.703888 27 C 4.977162 8.087434 11.095521 4.948497 6.753604 28 C 6.077531 9.996661 13.545175 7.479569 8.732940 29 C 6.294672 9.450561 12.318230 6.117496 7.903697 30 C 6.767082 10.331808 13.496285 7.297476 8.827111 31 C 8.191656 11.723304 14.757299 8.524128 10.067336 32 H 2.767173 2.330599 6.076444 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596913 2.072905 34 H 3.416397 2.313886 6.347247 3.356052 2.059650 35 H 4.384920 4.944291 6.934451 2.537802 5.198534 36 H 4.784359 3.888799 5.444045 3.110440 5.176052 37 H 3.821334 4.585815 7.064995 3.851770 5.940621 38 H 5.208343 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866912 3.475090 6.139305 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186140 6.699479 44 H 8.006097 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677573 12.667186 7.033036 7.910458 46 H 4.909698 7.483609 10.182654 4.049327 6.146555 47 H 6.775566 10.845076 14.532607 8.508751 9.613692 48 H 7.118541 9.938461 12.445911 6.288277 8.242749 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961544 2.254290 0.000000 9 N 7.613533 10.717219 12.703886 0.000000 10 C 3.235756 2.974539 4.501497 10.398820 0.000000 11 C 2.497218 4.452118 5.944568 10.053841 1.562113 12 C 3.587857 2.428952 3.609079 10.453249 1.547258 13 C 4.676121 3.424843 4.416672 11.841356 1.535096 14 C 3.026083 5.383556 7.029981 10.099540 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525186 4.317746 4.702920 12.939628 2.577687 17 C 5.504700 3.703668 4.731847 12.236842 2.548755 18 C 1.377609 5.989347 7.754166 6.865815 4.444593 19 C 6.855666 5.240292 5.255605 14.236362 3.867901 20 C 6.839785 4.733219 5.278862 13.589972 3.844840 21 C 6.058002 2.198941 1.324467 12.295973 3.606674 22 C 2.315168 6.471083 7.940678 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509175 4.332998 24 C 2.454814 6.710191 8.605038 5.395752 5.557412 25 C 6.398041 1.323694 1.353544 11.752119 4.127460 26 C 3.746091 7.844286 9.621097 4.833157 6.830108 27 C 2.830746 6.577508 8.655390 4.833741 5.641633 28 C 4.880645 8.714337 10.557676 3.511186 7.934389 29 C 4.216399 7.588652 9.681898 3.511445 6.933065 30 C 5.073934 8.604425 10.590333 2.591977 7.984420 31 C 6.468495 9.740303 11.731508 1.163402 9.303300 32 H 3.329302 4.966699 6.102423 10.940440 2.143387 33 H 2.968542 2.734477 4.159905 9.480690 2.160943 34 H 4.072868 3.303541 3.919839 11.137292 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064484 5.510465 6.986896 11.066671 2.768327 37 H 3.257149 6.387246 7.988576 10.134806 3.502390 38 H 3.792941 1.917716 4.052220 9.744461 1.934181 39 H 5.279600 3.545944 4.959972 11.538139 2.710545 40 H 7.586465 6.078227 5.814309 15.074063 4.730549 41 H 7.581751 5.306506 5.862132 14.000316 4.714281 42 H 6.411555 3.228129 2.153177 12.902052 4.016855 43 H 3.359285 7.332866 8.684291 7.746508 5.836395 44 H 7.099357 2.103221 2.150446 11.911995 4.961052 45 H 4.111186 8.215538 9.827906 5.633539 7.108134 46 H 2.449406 5.889039 8.048816 5.652403 4.881241 47 H 5.847214 9.637207 11.398259 3.494347 8.904616 48 H 4.844643 7.766122 9.922993 3.495020 7.271898 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456906 5.914939 4.280828 2.221020 19 C 4.438909 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178731 6.532363 24 C 4.942829 5.583210 7.054534 5.333745 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689091 8.337991 6.625882 4.732209 27 C 5.223851 5.876584 7.086686 5.359268 4.123779 28 C 7.366348 7.826511 9.445899 7.697993 5.979922 29 C 6.586736 7.141806 8.356879 6.633979 5.509477 30 C 7.548959 8.030025 9.459892 7.706669 6.310241 31 C 8.923370 9.354404 10.760401 9.011877 7.720623 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748194 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465550 7.199425 5.796771 3.498558 44 H 6.490816 4.462014 5.036972 7.289490 6.982584 45 H 6.362577 6.835706 8.595091 6.947571 4.863984 46 H 4.570927 5.312968 6.256301 4.578618 3.716675 47 H 8.305853 8.711135 10.422625 8.681127 6.876337 48 H 7.049105 7.595921 8.616014 6.950697 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309094 6.827692 4.543821 4.997728 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342232 7.250691 5.585239 5.076682 26 C 9.127136 9.158311 2.511244 10.494086 10.524985 27 C 8.141422 7.607227 2.482763 9.440176 8.975458 28 C 10.326674 10.156575 3.780619 11.685547 11.535632 29 C 9.462890 8.776583 3.762792 10.744843 10.134636 30 C 10.483244 9.991341 4.273867 11.805492 11.364376 31 C 11.829922 11.210460 5.702423 13.137644 12.573650 32 H 2.737813 3.858763 4.307634 3.969726 4.826259 33 H 4.140015 4.492557 3.631935 5.471890 5.749150 34 H 2.893265 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846276 4.098306 5.569254 4.994401 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579936 38 H 4.022992 2.899963 4.938807 5.077771 4.220677 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102586 4.405542 5.371464 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892437 7.953251 6.368214 5.533498 45 H 9.240340 9.540992 2.745890 10.611614 10.883471 46 H 7.391781 6.661205 2.670873 8.643285 8.014867 47 H 11.250938 11.180290 4.655777 12.619527 12.558982 48 H 9.811056 8.868319 4.630101 11.037132 10.191569 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078017 8.854796 0.000000 24 C 7.823408 2.538618 9.812040 0.000000 25 C 2.090996 7.662954 5.632891 7.946824 0.000000 26 C 8.830260 3.025629 11.106185 1.403779 9.024816 27 C 8.032802 3.778118 9.783935 1.403215 7.807739 28 C 9.876311 4.409611 12.213752 2.425955 9.857742 29 C 9.167372 4.960032 11.019368 2.426836 8.751881 30 C 10.034436 5.219198 12.180147 2.803776 9.737814 31 C 11.263288 6.624127 13.451889 4.232350 10.817614 32 H 4.950268 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824899 6.132039 4.663775 3.871284 34 H 2.646806 4.614913 5.108097 6.065294 4.137732 35 H 6.410598 4.871277 5.727705 4.901454 6.527717 36 H 6.153626 5.781506 4.316251 6.398549 6.582296 37 H 7.009710 4.634058 5.932966 5.355661 7.593195 38 H 3.677149 5.671175 5.124532 5.635065 3.138957 39 H 4.687799 7.285977 3.372928 7.434838 4.276841 40 H 5.058138 8.515189 2.162733 9.989959 6.336341 41 H 5.779373 9.439992 2.145523 9.850647 5.539573 42 H 1.081145 6.945172 5.175755 8.213046 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471501 44 H 3.136743 8.480614 6.223378 8.508383 1.081491 45 H 8.948879 2.727890 11.342892 2.165832 9.369492 46 H 7.466635 4.044490 8.888275 2.147339 7.141102 47 H 10.706406 5.068264 13.198818 3.408811 10.746632 48 H 9.521997 5.902193 11.179440 3.409985 8.886685 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394508 33 H 5.709016 5.019870 6.821929 6.254536 7.062794 34 H 7.066325 6.557715 8.293675 7.863562 8.651876 35 H 6.254986 4.669789 7.192694 5.859596 7.028241 36 H 7.706554 6.350952 8.763822 7.593408 8.719448 37 H 6.541198 5.516490 7.632881 6.771341 7.738061 38 H 6.935134 5.328720 7.797753 6.404018 7.570778 39 H 8.812856 7.053848 9.703381 8.130871 9.404692 40 H 11.149485 10.261816 12.389682 11.593929 12.599075 41 H 11.223926 9.516632 12.161606 10.598248 11.881836 42 H 9.152607 8.580146 10.278455 9.770427 10.565463 43 H 2.917213 4.325200 4.254248 5.325423 5.300694 44 H 9.583810 8.221506 10.304613 9.045157 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382563 3.251912 0.000000 34 H 10.015039 2.606381 1.778881 0.000000 35 H 8.269190 3.059450 4.266257 4.749374 0.000000 36 H 9.998163 2.496839 4.716689 4.527047 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740631 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319270 4.530194 4.581160 3.546193 40 H 13.957909 4.494146 6.149626 4.650795 6.438286 41 H 13.028262 5.806230 6.602099 6.116077 5.556463 42 H 11.840139 4.914939 3.580346 2.546722 6.846333 43 H 6.635011 5.143131 4.667256 5.397767 5.926846 44 H 11.044448 6.969115 4.766332 5.189954 7.122255 45 H 4.580837 6.844875 5.868311 7.052347 6.736050 46 H 4.596569 5.573803 4.582339 6.085386 3.783635 47 H 2.676179 8.956406 7.685812 9.113615 8.221448 48 H 2.676178 8.048919 6.775332 8.409825 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412166 0.000000 40 H 4.931374 6.132860 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420189 7.187040 4.508452 5.357788 4.701602 43 H 6.815403 5.592368 6.667635 8.347285 9.354830 44 H 7.266328 8.338926 3.662990 4.661170 7.154568 45 H 8.031572 6.781786 7.433675 9.307561 11.178284 46 H 5.501288 4.870197 4.465274 6.052552 9.516682 47 H 9.757903 8.562242 8.810785 10.753832 13.285723 48 H 7.826671 7.162484 6.520203 8.117434 11.943666 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807191 4.167815 9.291430 0.000000 45 H 11.654943 9.149061 2.249733 10.010228 0.000000 46 H 8.508117 8.074519 4.798809 7.531646 4.298448 47 H 13.207339 11.061484 4.700639 11.199057 2.451514 48 H 10.550385 10.211710 6.348172 9.065147 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118714328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3485 3057. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000458 -0.000003132 -0.000002136 2 9 0.000000298 -0.000002319 -0.000000772 3 9 -0.000000169 0.000001410 -0.000000212 4 8 -0.000000198 0.000001474 0.000000587 5 7 0.000000103 -0.000001102 0.000002951 6 7 0.000000084 -0.000000229 -0.000001329 7 7 -0.000000227 0.000000365 0.000003769 8 7 -0.000000025 -0.000001063 0.000005155 9 7 -0.000000299 0.000002445 -0.000000025 10 6 -0.000000005 0.000000040 0.000000116 11 6 0.000000093 -0.000000349 -0.000001668 12 6 0.000000115 -0.000001351 0.000001323 13 6 -0.000000048 0.000000430 -0.000000033 14 6 -0.000000027 0.000001083 -0.000002853 15 6 0.000000195 -0.000001087 -0.000001657 16 6 0.000000090 -0.000000801 -0.000000361 17 6 -0.000000253 0.000001984 0.000000335 18 6 0.000000175 -0.000001210 -0.000001481 19 6 0.000000083 -0.000000480 -0.000000496 20 6 -0.000000320 0.000002338 0.000000287 21 6 0.000000070 -0.000001852 0.000003815 22 6 0.000000448 -0.000002814 -0.000001851 23 6 -0.000000095 0.000001113 -0.000000163 24 6 0.000000105 -0.000000448 -0.000001139 25 6 -0.000000294 0.000000273 0.000005215 26 6 0.000000220 -0.000001356 -0.000001308 27 6 -0.000000115 0.000001242 -0.000000758 28 6 0.000000099 -0.000000633 -0.000000982 29 6 -0.000000229 0.000001980 -0.000000450 30 6 -0.000000088 0.000001060 -0.000000571 31 6 -0.000000215 0.000001807 -0.000000266 32 1 0.000000250 -0.000001351 -0.000002140 33 1 0.000000117 -0.000001490 0.000001435 34 1 0.000000263 -0.000002508 0.000000899 35 1 -0.000000149 0.000002077 -0.000002457 36 1 -0.000000083 0.000001574 -0.000002914 37 1 0.000000071 0.000000722 -0.000004107 38 1 -0.000000254 0.000001554 0.000001790 39 1 -0.000000376 0.000002942 0.000000650 40 1 0.000000207 -0.000001457 -0.000000816 41 1 -0.000000446 0.000003570 0.000000538 42 1 0.000000224 -0.000003057 0.000003488 43 1 0.000000525 -0.000003811 -0.000002017 44 1 -0.000000373 0.000001178 0.000006089 45 1 0.000000397 -0.000002646 -0.000001606 46 1 -0.000000208 0.000001938 -0.000000650 47 1 0.000000197 -0.000001335 -0.000001096 48 1 -0.000000391 0.000003280 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000017 Search for a local minimum. Step number 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=-2.47D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.42642405D-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: 0.66882 0.33118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 -0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 0.00000 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A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 0.00000 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D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.434879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714688 2.562761 2 9 0 -3.569174 -1.142489 1.732036 3 9 0 -7.010385 -1.112129 -1.438016 4 8 0 -0.873534 0.290034 -1.258591 5 7 0 -2.130536 2.040724 0.730523 6 7 0 1.550230 -1.017788 0.229949 7 7 0 -1.823182 2.743052 -0.382428 8 7 0 -3.484549 3.761619 0.750798 9 7 0 8.660731 0.930180 -1.670595 10 6 0 -1.561268 -0.209905 -0.138847 11 6 0 -0.886746 -1.562357 0.256233 12 6 0 -1.438017 0.801601 1.025487 13 6 0 -3.038199 -0.457649 -0.476212 14 6 0 -0.805344 -2.513857 -0.940624 15 6 0 0.478386 -1.383440 0.866278 16 6 0 -3.968977 -0.907360 0.461955 17 6 0 -3.519364 -0.242671 -1.770084 18 6 0 2.652128 -0.968655 1.055305 19 6 0 -5.304185 -1.134715 0.170930 20 6 0 -4.851021 -0.456766 -2.113532 21 6 0 -3.121948 2.659749 1.390030 22 6 0 2.404190 -1.316192 2.361078 23 6 0 -5.722446 -0.899763 -1.130596 24 6 0 3.948809 -0.565557 0.491512 25 6 0 -2.665471 3.762669 -0.326788 26 6 0 5.113894 -0.523147 1.273415 27 6 0 4.033599 -0.211562 -0.863668 28 6 0 6.325805 -0.139746 0.723525 29 6 0 5.240564 0.173471 -1.425450 30 6 0 6.396664 0.211826 -0.633140 31 6 0 7.644496 0.607734 -1.204977 32 1 0 -1.527097 -2.012024 1.021028 33 1 0 -0.380005 1.026580 1.182287 34 1 0 -1.859180 0.401387 1.947527 35 1 0 -0.152178 -2.100727 -1.710631 36 1 0 -1.796867 -2.678102 -1.370158 37 1 0 -0.403998 -3.479871 -0.623390 38 1 0 -1.072140 1.245311 -1.315348 39 1 0 -2.815610 0.095393 -2.522221 40 1 0 -5.989096 -1.482379 0.935044 41 1 0 -5.210908 -0.286389 -3.121920 42 1 0 -3.535352 2.283137 2.315306 43 1 0 3.087302 -1.361181 3.197151 44 1 0 -2.679754 4.528939 -1.089839 45 1 0 5.081143 -0.792824 2.323723 46 1 0 3.135035 -0.242770 -1.469265 47 1 0 7.219545 -0.111170 1.337567 48 1 0 5.294127 0.445283 -2.474348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611106 4.273459 6.297555 0.000000 5 N 5.076042 3.633945 6.201288 2.932839 0.000000 6 N 2.562360 5.336676 8.722106 3.130619 4.811767 7 N 5.930805 4.755720 6.548569 2.772506 1.351440 8 N 7.156608 5.002026 6.401238 4.786120 2.189804 9 N 9.352698 12.862520 15.805347 9.564608 11.110810 10 C 3.861585 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672709 2.969937 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916129 4.081975 6.380813 2.822686 5.029222 15 C 1.749960 4.146123 7.839967 3.023784 4.306948 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259429 3.616214 3.612957 2.746965 3.660023 18 C 2.538004 6.260413 9.980050 4.400989 5.660010 19 C 6.536684 2.333962 2.345280 4.868686 4.524225 20 C 7.405272 4.111173 2.355563 4.136308 4.661239 21 C 5.959396 3.843696 6.111044 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140567 5.872932 23 C 7.497776 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641454 11.141174 5.200950 6.618781 25 C 7.072938 5.395925 6.623954 4.017274 2.090252 26 C 4.702434 8.717201 12.437722 6.551459 7.703891 27 C 4.977162 8.087426 11.095517 4.948486 6.753576 28 C 6.077531 9.996659 13.545175 7.479570 8.732938 29 C 6.294672 9.450553 12.318226 6.117485 7.903668 30 C 6.767082 10.331803 13.496283 7.297471 8.827094 31 C 8.191656 11.723298 14.757296 8.524121 10.067317 32 H 2.767173 2.330600 6.076443 3.305038 4.107712 33 H 3.271163 3.895880 7.443253 2.596913 2.072905 34 H 3.416403 2.313886 6.347247 3.356052 2.059650 35 H 4.384917 4.944294 6.934454 2.537801 5.198533 36 H 4.784357 3.888803 5.444047 3.110438 5.176052 37 H 3.821328 4.585817 7.064996 3.851769 5.940621 38 H 5.208349 4.606878 6.390253 0.977354 2.436898 39 H 6.469740 4.494320 4.497749 2.325147 3.851491 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360960 5.195102 2.599133 4.755741 5.453940 42 H 5.866918 3.475091 6.139309 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186143 6.699482 44 H 8.006104 6.396808 7.120199 4.610773 3.131544 45 H 4.433170 8.677577 12.667190 7.033045 7.910473 46 H 4.909698 7.483598 10.182647 4.049306 6.146514 47 H 6.775567 10.845076 14.532608 8.508756 9.613697 48 H 7.118541 9.938450 12.445905 6.288260 8.242709 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961538 2.254289 0.000000 9 N 7.613532 10.717197 12.703858 0.000000 10 C 3.235754 2.974539 4.501497 10.398813 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587851 2.428952 3.609079 10.453234 1.547258 13 C 4.676120 3.424843 4.416673 11.841351 1.535096 14 C 3.026086 5.383555 7.029982 10.099546 2.553912 15 C 1.299024 4.887168 6.495369 8.873518 2.558837 16 C 5.525184 4.317745 4.702921 12.939623 2.577687 17 C 5.504700 3.703669 4.731849 12.236837 2.548755 18 C 1.377609 5.989344 7.754161 6.865815 4.444592 19 C 6.855666 5.240292 5.255607 14.236357 3.867901 20 C 6.839785 4.733219 5.278864 13.589969 3.844841 21 C 6.057995 2.198941 1.324467 12.295948 3.606675 22 C 2.315168 6.471086 7.940680 7.774631 4.816466 23 C 7.399785 5.388331 5.502391 14.509172 4.332998 24 C 2.454814 6.710182 8.605027 5.395752 5.557409 25 C 6.398035 1.323694 1.353544 11.752092 4.127460 26 C 3.746091 7.844291 9.621100 4.833157 6.830110 27 C 2.830746 6.577478 8.655358 4.833741 5.641623 28 C 4.880645 8.714336 10.557672 3.511186 7.934389 29 C 4.216398 7.588620 9.681862 3.511445 6.933055 30 C 5.073933 8.604408 10.590311 2.591977 7.984414 31 C 6.468495 9.740282 11.731483 1.163402 9.303293 32 H 3.329302 4.966699 6.102425 10.940441 2.143387 33 H 2.968534 2.734478 4.159905 9.480672 2.160942 34 H 4.072862 3.303541 3.919839 11.137278 2.194398 35 H 2.799429 5.293257 7.178470 9.319623 2.833946 36 H 4.064486 5.510464 6.986897 11.066676 2.768327 37 H 3.257153 6.387246 7.988576 10.134816 3.502389 38 H 3.792938 1.917715 4.052220 9.744448 1.934181 39 H 5.279599 3.545945 4.959974 11.538134 2.710545 40 H 7.586464 6.078226 5.814311 15.074058 4.730549 41 H 7.581751 5.306507 5.862135 14.000313 4.714281 42 H 6.411549 3.228129 2.153177 12.902028 4.016856 43 H 3.359285 7.332869 8.684294 7.746508 5.836397 44 H 7.099351 2.103221 2.150446 11.911967 4.961052 45 H 4.111185 8.215557 9.827925 5.633539 7.108141 46 H 2.449406 5.888994 8.048770 5.652403 4.881224 47 H 5.847214 9.637213 11.398264 3.494347 8.904618 48 H 4.844643 7.766078 9.922943 3.495020 7.271883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815315 4.491009 17 C 3.574662 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456902 5.914938 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834992 5.829536 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634288 6.129014 5.439127 22 C 3.914234 4.586000 6.197331 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178733 6.532363 24 C 4.942829 5.583202 7.054532 5.333747 3.585139 25 C 5.644438 3.478967 4.239379 6.575077 6.147331 26 C 6.174326 6.689093 8.337992 6.625880 4.732209 27 C 5.223851 5.876562 7.086679 5.359278 4.123779 28 C 7.366348 7.826509 9.445899 7.697992 5.979922 29 C 6.586736 7.141784 8.356871 6.633988 5.509476 30 C 7.548958 8.030013 9.459888 7.706674 6.310241 31 C 8.923370 9.354389 10.760396 9.011882 7.720622 32 H 1.094149 2.815038 2.634622 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190851 3.542967 1.090969 2.748194 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733060 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092845 3.427755 5.608330 6.468604 41 H 5.633683 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947983 5.465552 7.199426 5.796770 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835718 8.595097 6.947564 4.863984 46 H 4.570927 5.312937 6.256288 4.578633 3.716674 47 H 8.305852 8.711138 10.422628 8.681124 6.876337 48 H 7.049105 7.595892 8.616002 6.950710 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647920 6.826213 0.000000 19 C 1.385340 2.783678 8.007034 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781938 4.309096 6.827687 4.543823 4.997731 22 C 6.662662 7.301194 1.373789 8.015530 8.567312 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925215 7.809781 1.470284 9.276023 9.177968 25 C 4.912272 4.342233 7.250687 5.585240 5.076684 26 C 9.127137 9.158313 2.511244 10.494087 10.524987 27 C 8.141415 7.607221 2.482763 9.440170 8.975453 28 C 10.326674 10.156576 3.780619 11.685546 11.535633 29 C 9.462882 8.776576 3.762792 10.744836 10.134631 30 C 10.483240 9.991338 4.273867 11.805489 11.364374 31 C 11.829917 11.210456 5.702423 13.137640 12.573647 32 H 2.737813 3.858762 4.307635 3.969726 4.826257 33 H 4.140015 4.492557 3.631930 5.471890 5.749150 34 H 2.893265 4.122093 4.798434 4.169408 5.116614 35 H 4.551066 3.846277 4.098307 5.569257 4.994403 36 H 3.348167 3.009694 5.347770 4.130166 3.848999 37 H 4.528229 4.636795 4.296991 5.490221 5.579937 38 H 4.022992 2.899963 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715133 4.803163 7.102581 4.405545 5.371467 43 H 7.581446 8.341015 2.220576 8.923360 9.593659 44 H 5.798578 4.892437 7.953248 6.368214 5.533499 45 H 9.240344 9.540998 2.745891 10.611618 10.883476 46 H 7.391770 6.661195 2.670873 8.643276 8.014859 47 H 11.250940 11.180293 4.655777 12.619528 12.558984 48 H 9.811045 8.868308 4.630101 11.037124 10.191561 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078019 8.854796 0.000000 24 C 7.823397 2.538618 9.812039 0.000000 25 C 2.090996 7.662957 5.632892 7.946814 0.000000 26 C 8.830262 3.025629 11.106187 1.403779 9.024821 27 C 8.032773 3.778117 9.783930 1.403216 7.807707 28 C 9.876307 4.409612 12.213752 2.425954 9.857740 29 C 9.167340 4.960031 11.019363 2.426836 8.751845 30 C 10.034417 5.219199 12.180145 2.803776 9.737794 31 C 11.263265 6.624127 13.451886 4.232350 10.817590 32 H 4.950270 4.211287 4.844332 5.688428 6.038176 33 H 3.198225 3.824901 6.132039 4.663765 3.871284 34 H 2.646807 4.614913 5.108097 6.065287 4.137732 35 H 6.410598 4.871276 5.727708 4.901457 6.527716 36 H 6.153628 5.781505 4.316253 6.398551 6.582296 37 H 7.009711 4.634056 5.932967 5.355666 7.593195 38 H 3.677149 5.671179 5.124532 5.635061 3.138956 39 H 4.687801 7.285979 3.372928 7.434837 4.276843 40 H 5.058140 8.515188 2.162733 9.989957 6.336342 41 H 5.779375 9.439993 2.145523 9.850647 5.539575 42 H 1.081145 6.945172 5.175758 8.213035 3.150613 43 H 7.615009 1.080595 9.826188 2.948847 8.471504 44 H 3.136743 8.480617 6.223379 8.508373 1.081491 45 H 8.948896 2.727891 11.342896 2.165832 9.369511 46 H 7.466593 4.044490 8.888267 2.147339 7.141054 47 H 10.706410 5.068265 13.198820 3.408811 10.746639 48 H 9.521953 5.902192 11.179432 3.409985 8.886634 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709019 5.019844 6.821926 6.254510 7.062779 34 H 7.066326 6.557696 8.293672 7.863542 8.651863 35 H 6.254983 4.669799 7.192693 5.859605 7.028245 36 H 7.706552 6.350960 8.763822 7.593416 8.719452 37 H 6.541195 5.516507 7.632881 6.771358 7.738070 38 H 6.935139 5.328702 7.797755 6.403998 7.570768 39 H 8.812859 7.053842 9.703382 8.130864 9.404690 40 H 11.149485 10.261811 12.389681 11.593923 12.599071 41 H 11.223929 9.516628 12.161608 10.598243 11.881834 42 H 9.152608 8.580118 10.278451 9.770397 10.565444 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583815 8.221473 10.304611 9.045119 10.061184 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382547 3.251913 0.000000 34 H 10.015025 2.606382 1.778881 0.000000 35 H 8.269195 3.059450 4.266255 4.749374 0.000000 36 H 9.998168 2.496839 4.716688 4.527049 1.776031 37 H 9.045719 2.473871 4.854807 4.877635 1.774132 38 H 8.740620 4.034336 2.600976 3.460924 3.492642 39 H 10.555163 4.319268 4.530195 4.581161 3.546194 40 H 13.957905 4.494146 6.149626 4.650796 6.438289 41 H 13.028260 5.806228 6.602099 6.116078 5.556465 42 H 11.840117 4.914941 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667259 5.397768 5.926845 44 H 11.044422 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844874 5.868326 7.052358 6.736043 46 H 4.596570 5.573804 4.582301 6.085358 3.783653 47 H 2.676179 8.956406 7.685815 9.113617 8.221445 48 H 2.676178 8.048920 6.775298 8.409798 6.060336 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171334 4.712105 2.412166 0.000000 40 H 4.931378 6.132863 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420192 7.187041 4.508453 5.357790 4.701605 43 H 6.815402 5.592366 6.667639 8.347287 9.354829 44 H 7.266327 8.338925 3.662990 4.661170 7.154568 45 H 8.031566 6.781775 7.433688 9.307567 11.178287 46 H 5.501302 4.870224 4.465242 6.052540 9.516674 47 H 9.757900 8.562238 8.810791 10.753835 13.285723 48 H 7.826683 7.162507 6.520175 8.117423 11.943658 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485520 7.610405 0.000000 44 H 5.807192 4.167815 9.291434 0.000000 45 H 11.654948 9.149076 2.249735 10.010249 0.000000 46 H 8.508110 8.074480 4.798808 7.531596 4.298448 47 H 13.207342 11.061487 4.700640 11.199064 2.451514 48 H 10.550377 10.211669 6.348172 9.065093 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3121001667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1285 574. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003138 -0.000002094 2 9 0.000000317 -0.000002322 -0.000000771 3 9 -0.000000168 0.000001413 -0.000000214 4 8 -0.000000194 0.000001486 0.000000611 5 7 -0.000000020 -0.000001000 0.000002945 6 7 0.000000072 -0.000000266 -0.000001381 7 7 -0.000000156 0.000000360 0.000003738 8 7 -0.000000064 -0.000001143 0.000005256 9 7 -0.000000253 0.000002446 -0.000000043 10 6 -0.000000014 0.000000078 0.000000073 11 6 0.000000115 -0.000000392 -0.000001671 12 6 0.000000117 -0.000001352 0.000001302 13 6 -0.000000058 0.000000415 0.000000019 14 6 -0.000000025 0.000001092 -0.000002854 15 6 0.000000195 -0.000001043 -0.000001657 16 6 0.000000121 -0.000000775 -0.000000416 17 6 -0.000000248 0.000001991 0.000000345 18 6 0.000000187 -0.000001173 -0.000001465 19 6 0.000000081 -0.000000486 -0.000000494 20 6 -0.000000293 0.000002348 0.000000270 21 6 0.000000068 -0.000001877 0.000003868 22 6 0.000000400 -0.000002829 -0.000001853 23 6 -0.000000128 0.000001090 -0.000000138 24 6 0.000000091 -0.000000443 -0.000001174 25 6 -0.000000232 0.000000253 0.000005159 26 6 0.000000252 -0.000001336 -0.000001273 27 6 -0.000000094 0.000001235 -0.000000782 28 6 0.000000129 -0.000000577 -0.000001109 29 6 -0.000000124 0.000001971 -0.000000390 30 6 -0.000000035 0.000001073 -0.000000605 31 6 -0.000000416 0.000001755 -0.000000177 32 1 0.000000247 -0.000001356 -0.000002132 33 1 0.000000124 -0.000001498 0.000001435 34 1 0.000000266 -0.000002507 0.000000882 35 1 -0.000000157 0.000002072 -0.000002446 36 1 -0.000000076 0.000001576 -0.000002911 37 1 0.000000070 0.000000724 -0.000004106 38 1 -0.000000259 0.000001541 0.000001815 39 1 -0.000000384 0.000002947 0.000000654 40 1 0.000000208 -0.000001460 -0.000000819 41 1 -0.000000452 0.000003572 0.000000536 42 1 0.000000236 -0.000003039 0.000003442 43 1 0.000000539 -0.000003816 -0.000002011 44 1 -0.000000371 0.000001188 0.000006081 45 1 0.000000373 -0.000002630 -0.000001601 46 1 -0.000000217 0.000001912 -0.000000650 47 1 0.000000176 -0.000001321 -0.000001085 48 1 -0.000000403 0.000003242 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 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 0.000000025 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= 1.36D-12 DEPred=-4.43D-12 R=-3.08D-01 Trust test=-3.08D-01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.43807380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35870 0.64130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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-3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-5.333177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714682 2.562761 2 9 0 -3.569174 -1.142494 1.732034 3 9 0 -7.010384 -1.112131 -1.438022 4 8 0 -0.873534 0.290040 -1.258588 5 7 0 -2.130540 2.040724 0.730528 6 7 0 1.550231 -1.017786 0.229948 7 7 0 -1.823186 2.743054 -0.382421 8 7 0 -3.484557 3.761616 0.750806 9 7 0 8.660736 0.930166 -1.670598 10 6 0 -1.561268 -0.209902 -0.138845 11 6 0 -0.886745 -1.562355 0.256232 12 6 0 -1.438020 0.801601 1.025491 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513852 -0.940627 15 6 0 0.478387 -1.383437 0.866277 16 6 0 -3.968977 -0.907363 0.461952 17 6 0 -3.519363 -0.242667 -1.770084 18 6 0 2.652128 -0.968652 1.055304 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851020 -0.456763 -2.113534 21 6 0 -3.121954 2.659746 1.390036 22 6 0 2.404190 -1.316186 2.361078 23 6 0 -5.722444 -0.899764 -1.130600 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665477 3.762670 -0.326778 26 6 0 5.113893 -0.523133 1.273417 27 6 0 4.033605 -0.211578 -0.863674 28 6 0 6.325805 -0.139735 0.723526 29 6 0 5.240571 0.173451 -1.425456 30 6 0 6.396668 0.211819 -0.633142 31 6 0 7.644501 0.607724 -1.204980 32 1 0 -1.527096 -2.012023 1.021026 33 1 0 -0.380009 1.026582 1.182293 34 1 0 -1.859183 0.401384 1.947529 35 1 0 -0.152177 -2.100720 -1.710634 36 1 0 -1.796865 -2.678098 -1.370161 37 1 0 -0.403995 -3.479866 -0.623395 38 1 0 -1.072141 1.245317 -1.315343 39 1 0 -2.815609 0.095400 -2.522220 40 1 0 -5.989095 -1.482386 0.935039 41 1 0 -5.210906 -0.286384 -3.121921 42 1 0 -3.535359 2.283130 2.315310 43 1 0 3.087303 -1.361176 3.197151 44 1 0 -2.679761 4.528942 -1.089828 45 1 0 5.081138 -0.792795 2.323729 46 1 0 3.135042 -0.242797 -1.469273 47 1 0 7.219542 -0.111148 1.337571 48 1 0 5.294137 0.445249 -2.474357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611103 4.273459 6.297556 0.000000 5 N 5.076038 3.633945 6.201288 2.932838 0.000000 6 N 2.562360 5.336677 8.722107 3.130620 4.811771 7 N 5.930800 4.755721 6.548569 2.772506 1.351440 8 N 7.156604 5.002026 6.401236 4.786120 2.189804 9 N 9.352697 12.862524 15.805349 9.564612 11.110823 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672706 2.969938 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081973 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843696 6.111043 4.205485 1.342028 22 C 1.711999 6.008905 10.154260 5.140565 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200951 6.618787 25 C 7.072933 5.395925 6.623953 4.017274 2.090252 26 C 4.702434 8.717201 12.437721 6.551456 7.703889 27 C 4.977162 8.087431 11.095519 4.948493 6.753594 28 C 6.077531 9.996660 13.545175 7.479569 8.732939 29 C 6.294672 9.450558 12.318229 6.117492 7.903686 30 C 6.767082 10.331806 13.496284 7.297474 8.827104 31 C 8.191656 11.723302 14.757298 8.524125 10.067329 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596913 2.072905 34 H 3.416400 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934452 2.537801 5.198534 36 H 4.784358 3.888800 5.444045 3.110439 5.176052 37 H 3.821332 4.585816 7.064995 3.851769 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229013 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866914 3.475091 6.139307 4.881646 2.131621 43 H 2.446120 6.819316 11.113510 6.186141 6.699480 44 H 8.006099 6.396808 7.120199 4.610773 3.131544 45 H 4.433169 8.677574 12.667188 7.033039 7.910463 46 H 4.909698 7.483605 10.182651 4.049319 6.146540 47 H 6.775566 10.845076 14.532607 8.508753 9.613693 48 H 7.118541 9.938457 12.445908 6.288270 8.242734 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613532 10.717210 12.703875 0.000000 10 C 3.235755 2.974539 4.501497 10.398817 0.000000 11 C 2.497218 4.452117 5.944569 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453243 1.547258 13 C 4.676121 3.424843 4.416673 11.841354 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317746 4.702920 12.939626 2.577687 17 C 5.504700 3.703668 4.731847 12.236840 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855666 5.240292 5.255606 14.236360 3.867901 20 C 6.839785 4.733219 5.278862 13.589971 3.844841 21 C 6.058000 2.198941 1.324467 12.295964 3.606674 22 C 2.315168 6.471084 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502390 14.509174 4.332998 24 C 2.454814 6.710187 8.605034 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752108 4.127460 26 C 3.746091 7.844288 9.621098 4.833156 6.830108 27 C 2.830746 6.577496 8.655378 4.833741 5.641629 28 C 4.880645 8.714336 10.557674 3.511186 7.934389 29 C 4.216398 7.588639 9.681885 3.511445 6.933061 30 C 5.073934 8.604418 10.590324 2.591977 7.984417 31 C 6.468495 9.740295 11.731498 1.163402 9.303297 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968540 2.734477 4.159905 9.480683 2.160943 34 H 4.072866 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293257 7.178469 9.319619 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134810 3.502389 38 H 3.792940 1.917715 4.052220 9.744456 1.934181 39 H 5.279599 3.545944 4.959973 11.538137 2.710545 40 H 7.586465 6.078227 5.814311 15.074061 4.730549 41 H 7.581751 5.306506 5.862133 14.000314 4.714281 42 H 6.411553 3.228129 2.153178 12.902043 4.016855 43 H 3.359285 7.332867 8.684292 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911983 4.961052 45 H 4.111186 8.215545 9.827913 5.633539 7.108136 46 H 2.449406 5.889023 8.048799 5.652403 4.881235 47 H 5.847214 9.637209 11.398260 3.494347 8.904617 48 H 4.844643 7.766106 9.922975 3.495020 7.271892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689092 8.337991 6.625881 4.732209 27 C 5.223851 5.876576 7.086684 5.359272 4.123779 28 C 7.366348 7.826510 9.445899 7.697993 5.979922 29 C 6.586736 7.141798 8.356876 6.633982 5.509477 30 C 7.548958 8.030021 9.459890 7.706671 6.310241 31 C 8.923370 9.354398 10.760399 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149985 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748194 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943556 6.408210 5.626151 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036972 7.289490 6.982583 45 H 6.362578 6.835711 8.595094 6.947569 4.863984 46 H 4.570927 5.312957 6.256296 4.578623 3.716675 47 H 8.305853 8.711136 10.422626 8.681126 6.876337 48 H 7.049105 7.595910 8.616010 6.950701 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309094 6.827690 4.543822 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177968 25 C 4.912272 4.342232 7.250689 5.585240 5.076683 26 C 9.127137 9.158312 2.511244 10.494087 10.524986 27 C 8.141419 7.607225 2.482763 9.440174 8.975456 28 C 10.326674 10.156575 3.780619 11.685546 11.535633 29 C 9.462887 8.776580 3.762792 10.744840 10.134634 30 C 10.483243 9.991339 4.273867 11.805491 11.364375 31 C 11.829920 11.210458 5.702423 13.137643 12.573648 32 H 2.737813 3.858763 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749150 34 H 2.893265 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009695 5.347769 4.130163 3.848998 37 H 4.528227 4.636796 4.296989 5.490219 5.579937 38 H 4.022992 2.899963 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803161 7.102585 4.405544 5.371465 43 H 7.581447 8.341014 2.220576 8.923361 9.593659 44 H 5.798578 4.892436 7.953250 6.368214 5.533498 45 H 9.240342 9.540994 2.745891 10.611616 10.883473 46 H 7.391777 6.661201 2.670873 8.643282 8.014864 47 H 11.250939 11.180291 4.655777 12.619528 12.558983 48 H 9.811052 8.868315 4.630101 11.037129 10.191566 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854796 0.000000 24 C 7.823404 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632892 7.946820 0.000000 26 C 8.830260 3.025629 11.106186 1.403779 9.024818 27 C 8.032791 3.778118 9.783933 1.403216 7.807727 28 C 9.876309 4.409612 12.213752 2.425954 9.857741 29 C 9.167360 4.960032 11.019366 2.426836 8.751867 30 C 10.034429 5.219198 12.180146 2.803776 9.737806 31 C 11.263279 6.624127 13.451887 4.232350 10.817604 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663772 3.871284 34 H 2.646807 4.614913 5.108097 6.065292 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634057 5.932966 5.355663 7.593195 38 H 3.677148 5.671177 5.124532 5.635063 3.138956 39 H 4.687799 7.285978 3.372928 7.434838 4.276841 40 H 5.058139 8.515189 2.162733 9.989959 6.336342 41 H 5.779374 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945172 5.175756 8.213042 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480615 6.223378 8.508379 1.081491 45 H 8.948885 2.727890 11.342893 2.165832 9.369499 46 H 7.466620 4.044490 8.888272 2.147339 7.141084 47 H 10.706408 5.068264 13.198818 3.408811 10.746634 48 H 9.521981 5.902193 11.179437 3.409985 8.886666 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709017 5.019861 6.821928 6.254526 7.062789 34 H 7.066325 6.557708 8.293674 7.863555 8.651871 35 H 6.254985 4.669793 7.192694 5.859599 7.028242 36 H 7.706553 6.350955 8.763822 7.593411 8.719449 37 H 6.541197 5.516496 7.632881 6.771348 7.738065 38 H 6.935136 5.328713 7.797753 6.404010 7.570774 39 H 8.812857 7.053846 9.703381 8.130868 9.404691 40 H 11.149485 10.261814 12.389682 11.593926 12.599073 41 H 11.223927 9.516631 12.161607 10.598246 11.881835 42 H 9.152607 8.580135 10.278454 9.770416 10.565456 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583811 8.221494 10.304611 9.045142 10.061196 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382557 3.251913 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740626 4.034336 2.600976 3.460924 3.492643 39 H 10.555165 4.319269 4.530194 4.581160 3.546193 40 H 13.957907 4.494146 6.149626 4.650795 6.438287 41 H 13.028261 5.806230 6.602099 6.116077 5.556464 42 H 11.840131 4.914940 3.580346 2.546723 6.846334 43 H 6.635011 5.143131 4.667257 5.397768 5.926846 44 H 11.044437 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868316 7.052351 6.736048 46 H 4.596569 5.573804 4.582326 6.085376 3.783642 47 H 2.676179 8.956406 7.685813 9.113616 8.221447 48 H 2.676178 8.048919 6.775320 8.409815 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132861 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357788 4.701604 43 H 6.815403 5.592367 6.667637 8.347286 9.354830 44 H 7.266328 8.338925 3.662990 4.661169 7.154568 45 H 8.031570 6.781782 7.433680 9.307563 11.178286 46 H 5.501293 4.870207 4.465262 6.052547 9.516679 47 H 9.757902 8.562241 8.810787 10.753833 13.285723 48 H 7.826676 7.162492 6.520193 8.117430 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610405 0.000000 44 H 5.807191 4.167815 9.291431 0.000000 45 H 11.654945 9.149067 2.249734 10.010235 0.000000 46 H 8.508114 8.074505 4.798809 7.531627 4.298448 47 H 13.207340 11.061485 4.700639 11.199058 2.451514 48 H 10.550382 10.211695 6.348172 9.065126 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119544420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2822 2624. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.65D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003146 -0.000002095 2 9 0.000000313 -0.000002323 -0.000000756 3 9 -0.000000160 0.000001415 -0.000000211 4 8 -0.000000204 0.000001480 0.000000607 5 7 -0.000000032 -0.000000985 0.000002961 6 7 0.000000085 -0.000000237 -0.000001370 7 7 -0.000000160 0.000000361 0.000003728 8 7 -0.000000073 -0.000001151 0.000005313 9 7 -0.000000296 0.000002434 -0.000000024 10 6 -0.000000009 0.000000073 0.000000079 11 6 0.000000106 -0.000000384 -0.000001690 12 6 0.000000118 -0.000001366 0.000001315 13 6 -0.000000047 0.000000420 0.000000007 14 6 -0.000000021 0.000001096 -0.000002861 15 6 0.000000198 -0.000001060 -0.000001656 16 6 0.000000104 -0.000000778 -0.000000418 17 6 -0.000000246 0.000001987 0.000000344 18 6 0.000000190 -0.000001201 -0.000001467 19 6 0.000000077 -0.000000484 -0.000000497 20 6 -0.000000298 0.000002345 0.000000273 21 6 0.000000062 -0.000001877 0.000003862 22 6 0.000000412 -0.000002813 -0.000001861 23 6 -0.000000130 0.000001093 -0.000000135 24 6 0.000000091 -0.000000446 -0.000001156 25 6 -0.000000208 0.000000240 0.000005118 26 6 0.000000212 -0.000001350 -0.000001275 27 6 -0.000000114 0.000001230 -0.000000763 28 6 0.000000114 -0.000000610 -0.000001004 29 6 -0.000000210 0.000001974 -0.000000444 30 6 -0.000000098 0.000001061 -0.000000584 31 6 -0.000000214 0.000001817 -0.000000268 32 1 0.000000244 -0.000001355 -0.000002127 33 1 0.000000127 -0.000001496 0.000001435 34 1 0.000000269 -0.000002506 0.000000882 35 1 -0.000000161 0.000002070 -0.000002439 36 1 -0.000000075 0.000001577 -0.000002909 37 1 0.000000070 0.000000724 -0.000004104 38 1 -0.000000257 0.000001542 0.000001810 39 1 -0.000000379 0.000002944 0.000000650 40 1 0.000000209 -0.000001456 -0.000000820 41 1 -0.000000451 0.000003570 0.000000534 42 1 0.000000245 -0.000003031 0.000003429 43 1 0.000000532 -0.000003813 -0.000002017 44 1 -0.000000376 0.000001199 0.000006072 45 1 0.000000384 -0.000002645 -0.000001614 46 1 -0.000000213 0.000001929 -0.000000646 47 1 0.000000203 -0.000001333 -0.000001088 48 1 -0.000000394 0.000003267 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 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 0.000000006 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.23D-11 DEPred=-5.33D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.45036516D-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= 4.19018961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 -0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 -0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98138 -0.00000 0.00000 0.00000 0.00000 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1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 -0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 -0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 -0.00000 0.00000 -0.00000 -0.00000 -1.07245 D58 3.10750 -0.00000 0.00000 -0.00000 -0.00000 3.10750 D59 1.01962 -0.00000 0.00000 -0.00000 -0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06215 0.00000 0.00000 -0.00000 -0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 D64 -1.24510 -0.00000 0.00000 -0.00000 -0.00000 -1.24510 D65 -2.17213 0.00000 0.00000 -0.00000 -0.00000 -2.17214 D66 0.93813 0.00000 0.00000 -0.00000 -0.00000 0.93813 D67 -0.10990 0.00000 0.00000 -0.00000 -0.00000 -0.10990 D68 3.00036 0.00000 0.00000 -0.00000 -0.00000 3.00036 D69 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D74 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D87 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11762 -0.00000 0.00000 -0.00000 -0.00000 -3.11762 D90 0.02433 -0.00000 0.00000 -0.00000 -0.00000 0.02432 D91 0.02311 -0.00000 0.00000 -0.00000 -0.00000 0.02311 D92 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D106 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D109 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.639667D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562760 2 9 0 -3.569174 -1.142494 1.732034 3 9 0 -7.010384 -1.112130 -1.438021 4 8 0 -0.873534 0.290041 -1.258588 5 7 0 -2.130541 2.040724 0.730529 6 7 0 1.550231 -1.017786 0.229947 7 7 0 -1.823187 2.743055 -0.382420 8 7 0 -3.484557 3.761615 0.750808 9 7 0 8.660737 0.930165 -1.670598 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256231 12 6 0 -1.438019 0.801601 1.025491 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513852 -0.940628 15 6 0 0.478387 -1.383437 0.866276 16 6 0 -3.968976 -0.907363 0.461952 17 6 0 -3.519363 -0.242667 -1.770085 18 6 0 2.652128 -0.968652 1.055304 19 6 0 -5.304184 -1.134719 0.170926 20 6 0 -4.851020 -0.456763 -2.113534 21 6 0 -3.121954 2.659745 1.390037 22 6 0 2.404190 -1.316186 2.361077 23 6 0 -5.722445 -0.899764 -1.130600 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665478 3.762670 -0.326777 26 6 0 5.113892 -0.523130 1.273418 27 6 0 4.033606 -0.211581 -0.863675 28 6 0 6.325804 -0.139733 0.723527 29 6 0 5.240572 0.173447 -1.425457 30 6 0 6.396668 0.211818 -0.633142 31 6 0 7.644501 0.607723 -1.204980 32 1 0 -1.527096 -2.012023 1.021025 33 1 0 -0.380009 1.026582 1.182292 34 1 0 -1.859183 0.401384 1.947529 35 1 0 -0.152177 -2.100719 -1.710635 36 1 0 -1.796865 -2.678097 -1.370162 37 1 0 -0.403995 -3.479866 -0.623396 38 1 0 -1.072141 1.245318 -1.315343 39 1 0 -2.815610 0.095400 -2.522220 40 1 0 -5.989095 -1.482386 0.935039 41 1 0 -5.210907 -0.286384 -3.121921 42 1 0 -3.535359 2.283129 2.315311 43 1 0 3.087302 -1.361176 3.197150 44 1 0 -2.679763 4.528942 -1.089826 45 1 0 5.081137 -0.792790 2.323730 46 1 0 3.135044 -0.242802 -1.469275 47 1 0 7.219541 -0.111143 1.337573 48 1 0 5.294138 0.445243 -2.474359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611103 4.273458 6.297556 0.000000 5 N 5.076038 3.633945 6.201287 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130621 4.811772 7 N 5.930800 4.755720 6.548569 2.772506 1.351440 8 N 7.156604 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862524 15.805350 9.564613 11.110824 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672705 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081974 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660013 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111042 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140565 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618787 25 C 7.072933 5.395925 6.623952 4.017274 2.090252 26 C 4.702434 8.717200 12.437721 6.551456 7.703888 27 C 4.977162 8.087432 11.095520 4.948495 6.753596 28 C 6.077531 9.996660 13.545175 7.479569 8.732938 29 C 6.294672 9.450559 12.318230 6.117494 7.903689 30 C 6.767082 10.331806 13.496285 7.297475 8.827105 31 C 8.191656 11.723302 14.757298 8.524126 10.067330 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271158 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934452 2.537801 5.198534 36 H 4.784359 3.888801 5.444046 3.110439 5.176052 37 H 3.821332 4.585816 7.064995 3.851770 5.940621 38 H 5.208345 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453939 42 H 5.866913 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186141 6.699480 44 H 8.006099 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677573 12.667187 7.033038 7.910460 46 H 4.909698 7.483606 10.182652 4.049322 6.146544 47 H 6.775566 10.845075 14.532607 8.508752 9.613692 48 H 7.118541 9.938458 12.445910 6.288272 8.242737 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613533 10.717212 12.703877 0.000000 10 C 3.235755 2.974539 4.501497 10.398817 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587855 2.428952 3.609079 10.453244 1.547258 13 C 4.676121 3.424842 4.416672 11.841355 1.535096 14 C 3.026084 5.383556 7.029981 10.099542 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702920 12.939626 2.577687 17 C 5.504700 3.703668 4.731848 12.236841 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855666 5.240292 5.255606 14.236361 3.867901 20 C 6.839785 4.733219 5.278862 13.589972 3.844841 21 C 6.058000 2.198941 1.324467 12.295965 3.606674 22 C 2.315168 6.471084 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502389 14.509174 4.332998 24 C 2.454814 6.710188 8.605034 5.395752 5.557411 25 C 6.398039 1.323694 1.353544 11.752110 4.127460 26 C 3.746091 7.844287 9.621097 4.833156 6.830108 27 C 2.830746 6.577500 8.655381 4.833741 5.641630 28 C 4.880645 8.714336 10.557673 3.511186 7.934389 29 C 4.216398 7.588643 9.681888 3.511445 6.933062 30 C 5.073934 8.604420 10.590325 2.591977 7.984418 31 C 6.468495 9.740296 11.731500 1.163402 9.303298 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968540 2.734477 4.159905 9.480683 2.160943 34 H 4.072866 3.303541 3.919839 11.137287 2.194398 35 H 2.799427 5.293258 7.178470 9.319619 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257150 6.387246 7.988576 10.134809 3.502389 38 H 3.792941 1.917715 4.052220 9.744457 1.934181 39 H 5.279600 3.545944 4.959973 11.538138 2.710545 40 H 7.586465 6.078226 5.814309 15.074061 4.730549 41 H 7.581752 5.306506 5.862133 14.000315 4.714281 42 H 6.411553 3.228129 2.153177 12.902044 4.016855 43 H 3.359285 7.332867 8.684292 7.746508 5.836395 44 H 7.099355 2.103221 2.150446 11.911986 4.961052 45 H 4.111186 8.215542 9.827910 5.633539 7.108135 46 H 2.449406 5.889028 8.048804 5.652403 4.881237 47 H 5.847214 9.637207 11.398258 3.494347 8.904616 48 H 4.844643 7.766110 9.922979 3.495020 7.271894 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583207 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689090 8.337991 6.625882 4.732209 27 C 5.223851 5.876578 7.086684 5.359271 4.123779 28 C 7.366348 7.826509 9.445899 7.697993 5.979922 29 C 6.586736 7.141800 8.356877 6.633981 5.509477 30 C 7.548959 8.030021 9.459891 7.706671 6.310241 31 C 8.923370 9.354398 10.760400 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608328 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835708 8.595093 6.947570 4.863984 46 H 4.570927 5.312960 6.256298 4.578622 3.716675 47 H 8.305853 8.711134 10.422626 8.681127 6.876337 48 H 7.049105 7.595913 8.616011 6.950700 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827690 4.543821 4.997729 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276025 9.177969 25 C 4.912271 4.342232 7.250689 5.585239 5.076682 26 C 9.127136 9.158312 2.511244 10.494086 10.524986 27 C 8.141420 7.607226 2.482763 9.440174 8.975457 28 C 10.326674 10.156575 3.780619 11.685546 11.535633 29 C 9.462888 8.776582 3.762792 10.744841 10.134635 30 C 10.483243 9.991340 4.273867 11.805491 11.364376 31 C 11.829920 11.210459 5.702423 13.137643 12.573649 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893265 4.122093 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994401 36 H 3.348165 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077770 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102584 4.405544 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798578 4.892436 7.953250 6.368213 5.533497 45 H 9.240341 9.540994 2.745891 10.611615 10.883472 46 H 7.391778 6.661203 2.670873 8.643283 8.014865 47 H 11.250938 11.180291 4.655777 12.619527 12.558982 48 H 9.811053 8.868316 4.630101 11.037130 10.191567 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823404 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632891 7.946821 0.000000 26 C 8.830259 3.025629 11.106185 1.403779 9.024817 27 C 8.032794 3.778118 9.783934 1.403216 7.807731 28 C 9.876308 4.409612 12.213752 2.425954 9.857741 29 C 9.167362 4.960032 11.019367 2.426836 8.751871 30 C 10.034429 5.219198 12.180147 2.803776 9.737808 31 C 11.263280 6.624127 13.451888 4.232350 10.817607 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663771 3.871284 34 H 2.646807 4.614912 5.108097 6.065291 4.137732 35 H 6.410598 4.871277 5.727706 4.901455 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634057 5.932966 5.355663 7.593195 38 H 3.677149 5.671177 5.124532 5.635064 3.138957 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058138 8.515189 2.162733 9.989958 6.336341 41 H 5.779374 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945171 5.175756 8.213042 3.150613 43 H 7.615007 1.080595 9.826188 2.948847 8.471502 44 H 3.136743 8.480615 6.223378 8.508380 1.081491 45 H 8.948882 2.727890 11.342893 2.165832 9.369496 46 H 7.466624 4.044490 8.888273 2.147339 7.141090 47 H 10.706405 5.068264 13.198818 3.408811 10.746632 48 H 9.521985 5.902193 11.179438 3.409985 8.886671 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709016 5.019862 6.821927 6.254528 7.062789 34 H 7.066324 6.557709 8.293672 7.863556 8.651871 35 H 6.254986 4.669792 7.192694 5.859599 7.028242 36 H 7.706554 6.350954 8.763823 7.593411 8.719449 37 H 6.541198 5.516495 7.632882 6.771346 7.738064 38 H 6.935136 5.328716 7.797753 6.404013 7.570775 39 H 8.812857 7.053847 9.703381 8.130870 9.404692 40 H 11.149484 10.261815 12.389681 11.593927 12.599073 41 H 11.223927 9.516632 12.161607 10.598247 11.881836 42 H 9.152605 8.580137 10.278452 9.770418 10.565456 43 H 2.917213 4.325200 4.254248 5.325424 5.300694 44 H 9.583810 8.221498 10.304611 9.045147 10.061198 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382557 3.251913 0.000000 34 H 10.015034 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266257 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045712 2.473871 4.854807 4.877635 1.774132 38 H 8.740627 4.034336 2.600976 3.460924 3.492643 39 H 10.555166 4.319269 4.530194 4.581161 3.546193 40 H 13.957908 4.494146 6.149626 4.650795 6.438287 41 H 13.028262 5.806229 6.602099 6.116077 5.556464 42 H 11.840131 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397767 5.926846 44 H 11.044440 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868314 7.052348 6.736049 46 H 4.596569 5.573803 4.582329 6.085378 3.783640 47 H 2.676179 8.956406 7.685811 9.113614 8.221448 48 H 2.676178 8.048919 6.775322 8.409817 6.060326 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592368 6.667637 8.347286 9.354829 44 H 7.266328 8.338926 3.662990 4.661170 7.154567 45 H 8.031571 6.781784 7.433678 9.307563 11.178285 46 H 5.501292 4.870204 4.465266 6.052549 9.516680 47 H 9.757903 8.562242 8.810786 10.753833 13.285722 48 H 7.826675 7.162490 6.520196 8.117432 11.943664 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807191 4.167815 9.291432 0.000000 45 H 11.654944 9.149063 2.249734 10.010233 0.000000 46 H 8.508116 8.074509 4.798809 7.531633 4.298448 47 H 13.207340 11.061482 4.700639 11.199057 2.451514 48 H 10.550383 10.211698 6.348172 9.065132 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119540298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2882 1265. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000465 -0.000003136 -0.000002106 2 9 0.000000301 -0.000002323 -0.000000760 3 9 -0.000000170 0.000001413 -0.000000218 4 8 -0.000000193 0.000001471 0.000000600 5 7 0.000000010 -0.000001066 0.000002977 6 7 0.000000073 -0.000000233 -0.000001371 7 7 -0.000000177 0.000000355 0.000003782 8 7 -0.000000052 -0.000001101 0.000005213 9 7 -0.000000304 0.000002463 -0.000000030 10 6 -0.000000025 0.000000071 0.000000102 11 6 0.000000105 -0.000000379 -0.000001668 12 6 0.000000106 -0.000001352 0.000001318 13 6 -0.000000064 0.000000413 -0.000000002 14 6 -0.000000024 0.000001092 -0.000002856 15 6 0.000000188 -0.000001067 -0.000001654 16 6 0.000000119 -0.000000778 -0.000000422 17 6 -0.000000245 0.000001987 0.000000353 18 6 0.000000202 -0.000001209 -0.000001464 19 6 0.000000084 -0.000000486 -0.000000485 20 6 -0.000000289 0.000002348 0.000000268 21 6 0.000000087 -0.000001879 0.000003819 22 6 0.000000410 -0.000002818 -0.000001856 23 6 -0.000000126 0.000001095 -0.000000138 24 6 0.000000102 -0.000000448 -0.000001177 25 6 -0.000000252 0.000000292 0.000005149 26 6 0.000000235 -0.000001403 -0.000001297 27 6 -0.000000129 0.000001280 -0.000000736 28 6 0.000000124 -0.000000666 -0.000001014 29 6 -0.000000234 0.000002027 -0.000000427 30 6 -0.000000108 0.000001054 -0.000000567 31 6 -0.000000200 0.000001801 -0.000000267 32 1 0.000000249 -0.000001350 -0.000002135 33 1 0.000000128 -0.000001497 0.000001437 34 1 0.000000269 -0.000002502 0.000000878 35 1 -0.000000154 0.000002071 -0.000002449 36 1 -0.000000079 0.000001576 -0.000002912 37 1 0.000000070 0.000000722 -0.000004103 38 1 -0.000000253 0.000001550 0.000001803 39 1 -0.000000381 0.000002945 0.000000651 40 1 0.000000205 -0.000001458 -0.000000819 41 1 -0.000000452 0.000003570 0.000000534 42 1 0.000000229 -0.000003041 0.000003450 43 1 0.000000538 -0.000003810 -0.000002017 44 1 -0.000000370 0.000001180 0.000006090 45 1 0.000000388 -0.000002678 -0.000001619 46 1 -0.000000214 0.000001960 -0.000000637 47 1 0.000000207 -0.000001361 -0.000001100 48 1 -0.000000398 0.000003302 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000058 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 Trust test= 0.00D+00 RLast= 5.59D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.03041863D-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: 0.00398 0.99602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69962 0.00000 0.00000 -0.00000 -0.00000 2.69962 A1 1.56318 0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.97254 0.00000 -0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A27 2.14813 -0.00000 0.00000 -0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92646 0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 0.00000 -0.00000 0.00000 -0.00000 2.25473 A60 2.06902 0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 -0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A81 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D5 -2.80453 -0.00000 0.00000 -0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 0.00000 -0.00000 0.00000 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3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.004628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562760 2 9 0 -3.569174 -1.142493 1.732034 3 9 0 -7.010384 -1.112130 -1.438021 4 8 0 -0.873534 0.290040 -1.258588 5 7 0 -2.130540 2.040724 0.730528 6 7 0 1.550231 -1.017786 0.229948 7 7 0 -1.823187 2.743054 -0.382421 8 7 0 -3.484556 3.761616 0.750806 9 7 0 8.660736 0.930167 -1.670598 10 6 0 -1.561268 -0.209902 -0.138846 11 6 0 -0.886745 -1.562355 0.256231 12 6 0 -1.438019 0.801601 1.025490 13 6 0 -3.038199 -0.457648 -0.476213 14 6 0 -0.805342 -2.513853 -0.940628 15 6 0 0.478387 -1.383437 0.866276 16 6 0 -3.968976 -0.907362 0.461953 17 6 0 -3.519363 -0.242667 -1.770085 18 6 0 2.652128 -0.968652 1.055304 19 6 0 -5.304184 -1.134718 0.170927 20 6 0 -4.851020 -0.456764 -2.113534 21 6 0 -3.121954 2.659746 1.390036 22 6 0 2.404190 -1.316187 2.361077 23 6 0 -5.722445 -0.899764 -1.130599 24 6 0 3.948811 -0.565557 0.491510 25 6 0 -2.665477 3.762670 -0.326779 26 6 0 5.113893 -0.523133 1.273418 27 6 0 4.033605 -0.211578 -0.863674 28 6 0 6.325805 -0.139735 0.723527 29 6 0 5.240571 0.173451 -1.425456 30 6 0 6.396668 0.211819 -0.633142 31 6 0 7.644501 0.607724 -1.204979 32 1 0 -1.527096 -2.012023 1.021026 33 1 0 -0.380008 1.026582 1.182291 34 1 0 -1.859183 0.401384 1.947529 35 1 0 -0.152177 -2.100720 -1.710634 36 1 0 -1.796865 -2.678098 -1.370161 37 1 0 -0.403995 -3.479866 -0.623395 38 1 0 -1.072141 1.245317 -1.315344 39 1 0 -2.815610 0.095399 -2.522220 40 1 0 -5.989095 -1.482385 0.935040 41 1 0 -5.210907 -0.286385 -3.121921 42 1 0 -3.535358 2.283130 2.315310 43 1 0 3.087302 -1.361177 3.197151 44 1 0 -2.679761 4.528942 -1.089828 45 1 0 5.081138 -0.792795 2.323729 46 1 0 3.135042 -0.242796 -1.469273 47 1 0 7.219542 -0.111148 1.337572 48 1 0 5.294137 0.445250 -2.474357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611103 4.273458 6.297556 0.000000 5 N 5.076038 3.633945 6.201288 2.932839 0.000000 6 N 2.562360 5.336677 8.722107 3.130620 4.811771 7 N 5.930801 4.755720 6.548569 2.772506 1.351440 8 N 7.156604 5.002025 6.401236 4.786120 2.189804 9 N 9.352697 12.862523 15.805349 9.564613 11.110822 10 C 3.861583 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672706 2.969937 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916131 4.081974 6.380812 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229515 1.352123 3.591934 3.738422 3.484708 17 C 6.259428 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980050 4.400988 5.660012 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405271 4.111173 2.355563 4.136308 4.661238 21 C 5.959392 3.843695 6.111043 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140566 5.872931 23 C 7.497776 3.590287 1.341042 4.994392 5.001204 24 C 3.979136 7.641456 11.141175 5.200952 6.618786 25 C 7.072934 5.395925 6.623952 4.017274 2.090252 26 C 4.702434 8.717200 12.437721 6.551456 7.703888 27 C 4.977162 8.087431 11.095519 4.948493 6.753593 28 C 6.077531 9.996660 13.545175 7.479569 8.732938 29 C 6.294672 9.450558 12.318229 6.117492 7.903685 30 C 6.767082 10.331806 13.496285 7.297474 8.827103 31 C 8.191656 11.723302 14.757298 8.524125 10.067328 32 H 2.767173 2.330600 6.076443 3.305038 4.107711 33 H 3.271159 3.895880 7.443252 2.596913 2.072905 34 H 3.416399 2.313886 6.347247 3.356052 2.059650 35 H 4.384919 4.944292 6.934452 2.537801 5.198534 36 H 4.784358 3.888801 5.444046 3.110439 5.176052 37 H 3.821331 4.585816 7.064995 3.851769 5.940621 38 H 5.208346 4.606878 6.390253 0.977354 2.436898 39 H 6.469738 4.494320 4.497749 2.325147 3.851490 40 H 6.938208 2.570359 2.609892 5.841443 5.229012 41 H 8.360959 5.195102 2.599133 4.755742 5.453940 42 H 5.866914 3.475090 6.139307 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186142 6.699480 44 H 8.006100 6.396807 7.120198 4.610773 3.131544 45 H 4.433169 8.677574 12.667187 7.033040 7.910463 46 H 4.909698 7.483604 10.182652 4.049319 6.146539 47 H 6.775566 10.845076 14.532607 8.508753 9.613693 48 H 7.118541 9.938457 12.445909 6.288270 8.242733 6 7 8 9 10 6 N 0.000000 7 N 5.089093 0.000000 8 N 6.961542 2.254290 0.000000 9 N 7.613532 10.717210 12.703874 0.000000 10 C 3.235755 2.974539 4.501497 10.398817 0.000000 11 C 2.497218 4.452117 5.944568 10.053841 1.562113 12 C 3.587854 2.428952 3.609079 10.453242 1.547258 13 C 4.676121 3.424843 4.416672 11.841354 1.535096 14 C 3.026084 5.383556 7.029981 10.099543 2.553912 15 C 1.299024 4.887169 6.495369 8.873518 2.558837 16 C 5.525185 4.317745 4.702920 12.939626 2.577687 17 C 5.504700 3.703668 4.731848 12.236840 2.548755 18 C 1.377609 5.989346 7.754164 6.865815 4.444593 19 C 6.855666 5.240292 5.255606 14.236360 3.867901 20 C 6.839785 4.733219 5.278862 13.589971 3.844841 21 C 6.057999 2.198941 1.324467 12.295962 3.606674 22 C 2.315168 6.471085 7.940679 7.774630 4.816465 23 C 7.399786 5.388331 5.502390 14.509174 4.332998 24 C 2.454814 6.710187 8.605033 5.395752 5.557410 25 C 6.398039 1.323694 1.353544 11.752107 4.127460 26 C 3.746091 7.844288 9.621098 4.833156 6.830108 27 C 2.830746 6.577496 8.655377 4.833741 5.641629 28 C 4.880645 8.714336 10.557673 3.511186 7.934389 29 C 4.216398 7.588639 9.681884 3.511445 6.933061 30 C 5.073934 8.604418 10.590323 2.591977 7.984417 31 C 6.468495 9.740294 11.731498 1.163402 9.303297 32 H 3.329302 4.966699 6.102424 10.940440 2.143387 33 H 2.968539 2.734477 4.159905 9.480682 2.160943 34 H 4.072865 3.303541 3.919839 11.137286 2.194398 35 H 2.799428 5.293257 7.178469 9.319620 2.833946 36 H 4.064485 5.510464 6.986896 11.066673 2.768327 37 H 3.257151 6.387246 7.988576 10.134810 3.502389 38 H 3.792940 1.917715 4.052220 9.744456 1.934181 39 H 5.279600 3.545944 4.959973 11.538137 2.710545 40 H 7.586464 6.078226 5.814310 15.074061 4.730549 41 H 7.581751 5.306506 5.862133 14.000315 4.714281 42 H 6.411552 3.228129 2.153177 12.902042 4.016855 43 H 3.359285 7.332868 8.684292 7.746508 5.836396 44 H 7.099355 2.103221 2.150446 11.911984 4.961052 45 H 4.111186 8.215545 9.827913 5.633539 7.108136 46 H 2.449406 5.889022 8.048798 5.652403 4.881235 47 H 5.847214 9.637209 11.398259 3.494347 8.904616 48 H 4.844643 7.766105 9.922974 3.495020 7.271892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815314 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456904 5.914938 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585999 6.197330 4.757810 2.438784 23 C 5.074083 5.089172 2.798011 5.178732 6.532363 24 C 4.942829 5.583206 7.054533 5.333746 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689091 8.337991 6.625882 4.732209 27 C 5.223851 5.876575 7.086684 5.359272 4.123779 28 C 7.366348 7.826510 9.445899 7.697993 5.979922 29 C 6.586736 7.141797 8.356876 6.633982 5.509477 30 C 7.548958 8.030020 9.459890 7.706671 6.310241 31 C 8.923370 9.354397 10.760399 9.011879 7.720622 32 H 1.094149 2.815037 2.634623 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149984 2.577770 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190851 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147927 5.092845 3.427755 5.608329 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408211 5.626150 43 H 4.947982 5.465551 7.199426 5.796771 3.498558 44 H 6.490815 4.462014 5.036971 7.289490 6.982584 45 H 6.362578 6.835710 8.595094 6.947569 4.863984 46 H 4.570927 5.312956 6.256296 4.578624 3.716675 47 H 8.305853 8.711135 10.422626 8.681126 6.876337 48 H 7.049105 7.595909 8.616010 6.950702 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826213 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781937 4.309095 6.827689 4.543822 4.997730 22 C 6.662662 7.301193 1.373789 8.015530 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925217 7.809782 1.470284 9.276024 9.177969 25 C 4.912271 4.342232 7.250689 5.585239 5.076683 26 C 9.127137 9.158312 2.511244 10.494086 10.524986 27 C 8.141419 7.607225 2.482763 9.440174 8.975456 28 C 10.326674 10.156575 3.780619 11.685546 11.535633 29 C 9.462887 8.776581 3.762792 10.744840 10.134635 30 C 10.483243 9.991340 4.273867 11.805491 11.364376 31 C 11.829920 11.210458 5.702423 13.137643 12.573649 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893265 4.122093 4.798436 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848998 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102584 4.405544 5.371466 43 H 7.581446 8.341014 2.220576 8.923360 9.593659 44 H 5.798578 4.892436 7.953250 6.368214 5.533497 45 H 9.240341 9.540995 2.745891 10.611615 10.883473 46 H 7.391777 6.661201 2.670873 8.643282 8.014864 47 H 11.250938 11.180291 4.655777 12.619527 12.558983 48 H 9.811052 8.868315 4.630101 11.037129 10.191566 21 22 23 24 25 21 C 0.000000 22 C 6.876716 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823403 2.538618 9.812039 0.000000 25 C 2.090996 7.662955 5.632891 7.946820 0.000000 26 C 8.830259 3.025629 11.106186 1.403779 9.024818 27 C 8.032790 3.778118 9.783933 1.403216 7.807727 28 C 9.876308 4.409612 12.213752 2.425954 9.857741 29 C 9.167359 4.960032 11.019366 2.426836 8.751867 30 C 10.034428 5.219198 12.180146 2.803776 9.737806 31 C 11.263278 6.624127 13.451888 4.232350 10.817604 32 H 4.950269 4.211287 4.844333 5.688427 6.038176 33 H 3.198226 3.824900 6.132039 4.663771 3.871284 34 H 2.646807 4.614913 5.108097 6.065291 4.137732 35 H 6.410598 4.871277 5.727706 4.901456 6.527716 36 H 6.153627 5.781506 4.316252 6.398550 6.582296 37 H 7.009710 4.634057 5.932966 5.355664 7.593195 38 H 3.677149 5.671177 5.124532 5.635064 3.138957 39 H 4.687800 7.285978 3.372928 7.434838 4.276842 40 H 5.058139 8.515189 2.162733 9.989958 6.336341 41 H 5.779374 9.439993 2.145523 9.850647 5.539573 42 H 1.081145 6.945172 5.175757 8.213041 3.150613 43 H 7.615008 1.080595 9.826188 2.948847 8.471503 44 H 3.136743 8.480616 6.223378 8.508379 1.081491 45 H 8.948885 2.727890 11.342893 2.165832 9.369499 46 H 7.466619 4.044490 8.888272 2.147339 7.141084 47 H 10.706406 5.068264 13.198818 3.408811 10.746634 48 H 9.521980 5.902193 11.179437 3.409985 8.886665 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141261 8.078491 7.520830 8.394509 33 H 5.709016 5.019860 6.821927 6.254525 7.062788 34 H 7.066324 6.557707 8.293673 7.863553 8.651870 35 H 6.254985 4.669793 7.192694 5.859600 7.028243 36 H 7.706553 6.350955 8.763822 7.593411 8.719450 37 H 6.541197 5.516496 7.632881 6.771348 7.738065 38 H 6.935136 5.328714 7.797754 6.404010 7.570774 39 H 8.812858 7.053846 9.703382 8.130869 9.404692 40 H 11.149485 10.261814 12.389681 11.593926 12.599073 41 H 11.223927 9.516631 12.161607 10.598246 11.881835 42 H 9.152606 8.580134 10.278452 9.770415 10.565455 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583811 8.221494 10.304612 9.045143 10.061196 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382556 3.251913 0.000000 34 H 10.015032 2.606382 1.778881 0.000000 35 H 8.269192 3.059450 4.266256 4.749374 0.000000 36 H 9.998165 2.496839 4.716689 4.527048 1.776031 37 H 9.045713 2.473871 4.854807 4.877635 1.774132 38 H 8.740626 4.034336 2.600976 3.460924 3.492643 39 H 10.555165 4.319269 4.530194 4.581161 3.546193 40 H 13.957907 4.494146 6.149626 4.650795 6.438287 41 H 13.028262 5.806229 6.602099 6.116077 5.556464 42 H 11.840129 4.914940 3.580346 2.546722 6.846334 43 H 6.635011 5.143131 4.667257 5.397767 5.926846 44 H 11.044437 6.969115 4.766332 5.189954 7.122254 45 H 4.580837 6.844875 5.868316 7.052350 6.736048 46 H 4.596569 5.573804 4.582324 6.085375 3.783642 47 H 2.676179 8.956406 7.685812 9.113615 8.221448 48 H 2.676178 8.048919 6.775319 8.409814 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822091 0.000000 39 H 3.171335 4.712106 2.412166 0.000000 40 H 4.931376 6.132862 6.056486 4.951066 0.000000 41 H 4.521574 6.288669 4.768565 2.498569 4.300572 42 H 6.420190 7.187040 4.508453 5.357789 4.701603 43 H 6.815403 5.592367 6.667637 8.347286 9.354829 44 H 7.266328 8.338926 3.662990 4.661170 7.154567 45 H 8.031570 6.781783 7.433680 9.307563 11.178285 46 H 5.501294 4.870207 4.465262 6.052548 9.516679 47 H 9.757902 8.562241 8.810787 10.753833 13.285723 48 H 7.826676 7.162493 6.520192 8.117430 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610404 0.000000 44 H 5.807191 4.167815 9.291432 0.000000 45 H 11.654945 9.149065 2.249734 10.010236 0.000000 46 H 8.508115 8.074504 4.798809 7.531627 4.298448 47 H 13.207341 11.061484 4.700639 11.199059 2.451514 48 H 10.550382 10.211694 6.348172 9.065126 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741239 0.0623012 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3119765827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 1 cycles NFock= 1 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 0.000000454 -0.000003134 -0.000002099 2 9 0.000000309 -0.000002333 -0.000000757 3 9 -0.000000155 0.000001411 -0.000000215 4 8 -0.000000199 0.000001493 0.000000606 5 7 0.000000000 -0.000001021 0.000002950 6 7 0.000000087 -0.000000251 -0.000001362 7 7 -0.000000177 0.000000393 0.000003762 8 7 -0.000000097 -0.000001133 0.000005300 9 7 -0.000000282 0.000002411 -0.000000029 10 6 -0.000000009 0.000000075 0.000000086 11 6 0.000000113 -0.000000392 -0.000001683 12 6 0.000000119 -0.000001367 0.000001317 13 6 -0.000000044 0.000000420 0.000000007 14 6 -0.000000020 0.000001101 -0.000002860 15 6 0.000000192 -0.000001063 -0.000001661 16 6 0.000000102 -0.000000783 -0.000000407 17 6 -0.000000262 0.000001998 0.000000332 18 6 0.000000202 -0.000001192 -0.000001477 19 6 0.000000075 -0.000000496 -0.000000502 20 6 -0.000000298 0.000002351 0.000000278 21 6 0.000000068 -0.000001880 0.000003833 22 6 0.000000413 -0.000002804 -0.000001863 23 6 -0.000000128 0.000001095 -0.000000141 24 6 0.000000096 -0.000000441 -0.000001156 25 6 -0.000000192 0.000000238 0.000005114 26 6 0.000000193 -0.000001295 -0.000001274 27 6 -0.000000109 0.000001183 -0.000000755 28 6 0.000000101 -0.000000573 -0.000000983 29 6 -0.000000204 0.000001919 -0.000000460 30 6 -0.000000100 0.000001055 -0.000000585 31 6 -0.000000223 0.000001831 -0.000000264 32 1 0.000000243 -0.000001355 -0.000002130 33 1 0.000000126 -0.000001495 0.000001436 34 1 0.000000269 -0.000002511 0.000000885 35 1 -0.000000159 0.000002072 -0.000002443 36 1 -0.000000078 0.000001575 -0.000002911 37 1 0.000000071 0.000000722 -0.000004105 38 1 -0.000000254 0.000001538 0.000001809 39 1 -0.000000380 0.000002951 0.000000653 40 1 0.000000209 -0.000001462 -0.000000821 41 1 -0.000000450 0.000003573 0.000000538 42 1 0.000000236 -0.000003042 0.000003440 43 1 0.000000536 -0.000003811 -0.000002015 44 1 -0.000000380 0.000001199 0.000006083 45 1 0.000000376 -0.000002609 -0.000001606 46 1 -0.000000202 0.000001903 -0.000000654 47 1 0.000000197 -0.000001302 -0.000001083 48 1 -0.000000384 0.000003235 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000057 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= 9.09D-13 DEPred=-3.00D-12 R=-3.03D-01 Trust test=-3.03D-01 RLast= 5.27D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.08468403D-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: 0.49476 0.50524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.713920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714666 2.562767 2 9 0 -3.569179 -1.142504 1.732029 3 9 0 -7.010377 -1.112138 -1.438038 4 8 0 -0.873532 0.290048 -1.258578 5 7 0 -2.130549 2.040725 0.730536 6 7 0 1.550232 -1.017784 0.229950 7 7 0 -1.823188 2.743060 -0.382408 8 7 0 -3.484571 3.761613 0.750808 9 7 0 8.660740 0.930144 -1.670613 10 6 0 -1.561269 -0.209899 -0.138840 11 6 0 -0.886743 -1.562350 0.256237 12 6 0 -1.438028 0.801602 1.025499 13 6 0 -3.038198 -0.457647 -0.476213 14 6 0 -0.805339 -2.513847 -0.940622 15 6 0 0.478388 -1.383430 0.866281 16 6 0 -3.968977 -0.907369 0.461947 17 6 0 -3.519359 -0.242662 -1.770085 18 6 0 2.652130 -0.968646 1.055306 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851013 -0.456761 -2.113540 21 6 0 -3.121970 2.659741 1.390037 22 6 0 2.404192 -1.316173 2.361081 23 6 0 -5.722440 -0.899769 -1.130611 24 6 0 3.948813 -0.565556 0.491508 25 6 0 -2.665482 3.762673 -0.326769 26 6 0 5.113896 -0.523131 1.273414 27 6 0 4.033606 -0.211584 -0.863677 28 6 0 6.325808 -0.139739 0.723520 29 6 0 5.240573 0.173440 -1.425463 30 6 0 6.396670 0.211809 -0.633150 31 6 0 7.644504 0.607707 -1.204991 32 1 0 -1.527093 -2.012020 1.021031 33 1 0 -0.380018 1.026585 1.182306 34 1 0 -1.859195 0.401383 1.947535 35 1 0 -0.152176 -2.100713 -1.710629 36 1 0 -1.796862 -2.678096 -1.370155 37 1 0 -0.403989 -3.479860 -0.623390 38 1 0 -1.072138 1.245325 -1.315332 39 1 0 -2.815603 0.095410 -2.522217 40 1 0 -5.989096 -1.482400 0.935024 41 1 0 -5.210897 -0.286379 -3.121928 42 1 0 -3.535382 2.283121 2.315306 43 1 0 3.087305 -1.361158 3.197154 44 1 0 -2.679761 4.528948 -1.089816 45 1 0 5.081142 -0.792789 2.323727 46 1 0 3.135043 -0.242802 -1.469276 47 1 0 7.219547 -0.111152 1.337564 48 1 0 5.294138 0.445233 -2.474365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.753049 4.678899 0.000000 4 O 4.611096 4.273459 6.297556 0.000000 5 N 5.076032 3.633949 6.201288 2.932838 0.000000 6 N 2.562360 5.336681 8.722105 3.130618 4.811778 7 N 5.930790 4.755727 6.548576 2.772506 1.351440 8 N 7.156600 5.002031 6.401235 4.786118 2.189804 9 N 9.352698 12.862532 15.805344 9.564613 11.110842 10 C 3.861580 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090258 6.369627 2.392952 3.841115 12 C 3.672700 2.969939 6.386118 2.407770 1.449832 13 C 5.017682 2.372193 4.139043 2.420108 2.919235 14 C 3.916134 4.081967 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229519 1.352123 3.591934 3.738422 3.484711 17 C 6.259428 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260420 9.980050 4.400984 5.660018 19 C 6.536689 2.333962 2.345280 4.868687 4.524227 20 C 7.405273 4.111173 2.355563 4.136308 4.661237 21 C 5.959390 3.843699 6.111038 4.205483 1.342028 22 C 1.711999 6.008912 10.154263 5.140559 5.872930 23 C 7.497780 3.590287 1.341042 4.994392 5.001205 24 C 3.979136 7.641463 11.141174 5.200949 6.618797 25 C 7.072925 5.395932 6.623958 4.017273 2.090252 26 C 4.702434 8.717209 12.437721 6.551453 7.703899 27 C 4.977162 8.087437 11.095515 4.948493 6.753608 28 C 6.077531 9.996669 13.545174 7.479567 8.732952 29 C 6.294672 9.450565 12.318224 6.117493 7.903703 30 C 6.767082 10.331814 13.496281 7.297473 8.827120 31 C 8.191656 11.723310 14.757294 8.524125 10.067346 32 H 2.767174 2.330598 6.076447 3.305038 4.107710 33 H 3.271148 3.895881 7.443252 2.596914 2.072905 34 H 3.416399 2.313887 6.347245 3.356052 2.059650 35 H 4.384921 4.944286 6.934444 2.537803 5.198534 36 H 4.784361 3.888790 5.444040 3.110444 5.176052 37 H 3.821336 4.585810 7.064992 3.851771 5.940621 38 H 5.208336 4.606880 6.390256 0.977354 2.436897 39 H 6.469737 4.494320 4.497749 2.325147 3.851486 40 H 6.938215 2.570359 2.609892 5.841444 5.229016 41 H 8.360961 5.195102 2.599133 4.755742 5.453937 42 H 5.866916 3.475092 6.139297 4.881643 2.131621 43 H 2.446120 6.819323 11.113514 6.186134 6.699478 44 H 8.006090 6.396815 7.120207 4.610772 3.131544 45 H 4.433169 8.677583 12.667190 7.033035 7.910470 46 H 4.909698 7.483609 10.182646 4.049320 6.146554 47 H 6.775566 10.845086 14.532607 8.508750 9.613706 48 H 7.118541 9.938463 12.445902 6.288272 8.242752 6 7 8 9 10 6 N 0.000000 7 N 5.089095 0.000000 8 N 6.961549 2.254290 0.000000 9 N 7.613532 10.717223 12.703899 0.000000 10 C 3.235757 2.974541 4.501496 10.398821 0.000000 11 C 2.497217 4.452118 5.944568 10.053840 1.562113 12 C 3.587863 2.428952 3.609079 10.453260 1.547258 13 C 4.676121 3.424847 4.416671 11.841355 1.535096 14 C 3.026081 5.383558 7.029980 10.099535 2.553912 15 C 1.299024 4.887166 6.495371 8.873518 2.558837 16 C 5.525187 4.317752 4.702922 12.939630 2.577687 17 C 5.504698 3.703671 4.731842 12.236836 2.548754 18 C 1.377609 5.989345 7.754171 6.865815 4.444594 19 C 6.855667 5.240299 5.255608 14.236361 3.867901 20 C 6.839783 4.733223 5.278857 13.589965 3.844840 21 C 6.058009 2.198941 1.324467 12.295989 3.606673 22 C 2.315168 6.471077 7.940680 7.774631 4.816464 23 C 7.399785 5.388337 5.502388 14.509171 4.332998 24 C 2.454814 6.710191 8.605046 5.395752 5.557413 25 C 6.398042 1.323694 1.353544 11.752124 4.127460 26 C 3.746091 7.844290 9.621111 4.833157 6.830110 27 C 2.830746 6.577505 8.655393 4.833741 5.641633 28 C 4.880645 8.714341 10.557690 3.511186 7.934392 29 C 4.216398 7.588651 9.681904 3.511445 6.933065 30 C 5.073934 8.604428 10.590343 2.591977 7.984421 31 C 6.468495 9.740306 11.731520 1.163402 9.303301 32 H 3.329302 4.966699 6.102423 10.940440 2.143388 33 H 2.968551 2.734476 4.159905 9.480704 2.160943 34 H 4.072877 3.303541 3.919840 11.137307 2.194398 35 H 2.799424 5.293259 7.178467 9.319613 2.833945 36 H 4.064482 5.510469 6.986894 11.066667 2.768328 37 H 3.257145 6.387247 7.988575 10.134798 3.502390 38 H 3.792939 1.917715 4.052217 9.744459 1.934181 39 H 5.279597 3.545944 4.959965 11.538131 2.710545 40 H 7.586466 6.078234 5.814314 15.074064 4.730549 41 H 7.581748 5.306510 5.862126 14.000305 4.714281 42 H 6.411564 3.228129 2.153178 12.902073 4.016852 43 H 3.359285 7.332858 8.684292 7.746508 5.836394 44 H 7.099356 2.103221 2.150446 11.911997 4.961053 45 H 4.111186 8.215544 9.827923 5.633539 7.108138 46 H 2.449406 5.889033 8.048813 5.652403 4.881239 47 H 5.847214 9.637213 11.398277 3.494347 8.904619 48 H 4.844643 7.766120 9.922995 3.495020 7.271897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105460 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914939 4.280826 2.221020 19 C 4.438909 4.407590 2.451918 4.834985 5.829538 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909970 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.586000 6.197331 4.757810 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532364 24 C 4.942829 5.583218 7.054534 5.333742 3.585139 25 C 5.644438 3.478967 4.239381 6.575078 6.147330 26 C 6.174326 6.689102 8.337993 6.625878 4.732209 27 C 5.223851 5.876590 7.086684 5.359266 4.123779 28 C 7.366348 7.826523 9.445901 7.697988 5.979922 29 C 6.586735 7.141814 8.356877 6.633976 5.509476 30 C 7.548958 8.030035 9.459891 7.706665 6.310241 31 C 8.923369 9.354414 10.760401 9.011873 7.720622 32 H 1.094149 2.815035 2.634625 2.149615 2.107375 33 H 2.795883 1.092973 3.466923 4.149986 2.577771 34 H 2.768104 1.089820 2.828875 4.236818 3.133522 35 H 2.167484 4.190853 3.542961 1.090969 2.748194 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164172 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733061 3.787211 3.751522 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092846 3.427755 5.608321 6.468607 41 H 5.633685 5.711340 3.427793 5.397097 7.034010 42 H 5.103205 2.873568 3.943549 6.408207 5.626155 43 H 4.947983 5.465551 7.199427 5.796772 3.498558 44 H 6.490816 4.462014 5.036975 7.289491 6.982581 45 H 6.362578 6.835719 8.595095 6.947566 4.863984 46 H 4.570926 5.312971 6.256296 4.578617 3.716675 47 H 8.305852 8.711148 10.422628 8.681122 6.876337 48 H 7.049104 7.595927 8.616010 6.950694 6.139655 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826211 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160930 2.425642 0.000000 21 C 3.781937 4.309088 6.827699 4.543821 4.997723 22 C 6.662666 7.301192 1.373789 8.015534 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809779 1.470284 9.276027 9.177966 25 C 4.912277 4.342231 7.250690 5.585245 5.076684 26 C 9.127141 9.158310 2.511244 10.494090 10.524984 27 C 8.141421 7.607221 2.482763 9.440174 8.975451 28 C 10.326678 10.156573 3.780619 11.685550 11.535630 29 C 9.462889 8.776577 3.762792 10.744840 10.134629 30 C 10.483246 9.991336 4.273867 11.805493 11.364371 31 C 11.829923 11.210454 5.702423 13.137644 12.573643 32 H 2.737814 3.858767 4.307635 3.969728 4.826263 33 H 4.140015 4.492557 3.631941 5.471891 5.749149 34 H 2.893265 4.122091 4.798449 4.169407 5.116612 35 H 4.551058 3.846272 4.098305 5.569247 4.994396 36 H 3.348157 3.009696 5.347767 4.130155 3.848998 37 H 4.528224 4.636797 4.296985 5.490215 5.579937 38 H 4.022994 2.899964 4.938802 5.077773 4.220678 39 H 3.352770 1.084097 6.620196 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929836 3.401649 1.084155 42 H 3.715127 4.803151 7.102598 4.405538 5.371454 43 H 7.581451 8.341013 2.220576 8.923366 9.593659 44 H 5.798585 4.892438 7.953248 6.368222 5.533501 45 H 9.240347 9.540993 2.745891 10.611621 10.883472 46 H 7.391778 6.661197 2.670873 8.643280 8.014858 47 H 11.250944 11.180289 4.655777 12.619532 12.558980 48 H 9.811053 8.868310 4.630101 11.037128 10.191559 21 22 23 24 25 21 C 0.000000 22 C 6.876721 0.000000 23 C 5.078014 8.854798 0.000000 24 C 7.823418 2.538618 9.812039 0.000000 25 C 2.090996 7.662950 5.632896 7.946826 0.000000 26 C 8.830276 3.025629 11.106186 1.403779 9.024823 27 C 8.032808 3.778118 9.783930 1.403216 7.807738 28 C 9.876328 4.409612 12.213752 2.425955 9.857750 29 C 9.167380 4.960032 11.019363 2.426836 8.751881 30 C 10.034450 5.219199 12.180144 2.803776 9.737819 31 C 11.263303 6.624127 13.451885 4.232350 10.817620 32 H 4.950268 4.211287 4.844337 5.688427 6.038176 33 H 3.198227 3.824898 6.132039 4.663785 3.871283 34 H 2.646807 4.614920 5.108095 6.065306 4.137732 35 H 6.410596 4.871277 5.727699 4.901452 6.527716 36 H 6.153623 5.781506 4.316247 6.398547 6.582298 37 H 7.009709 4.634058 5.932964 5.355657 7.593195 38 H 3.677146 5.671168 5.124534 5.635061 3.138955 39 H 4.687791 7.285974 3.372928 7.434833 4.276838 40 H 5.058140 8.515195 2.162733 9.989962 6.336349 41 H 5.779366 9.439992 2.145523 9.850642 5.539573 42 H 1.081145 6.945182 5.175747 8.213061 3.150613 43 H 7.615012 1.080595 9.826191 2.948847 8.471495 44 H 3.136743 8.480608 6.223385 8.508381 1.081491 45 H 8.948899 2.727891 11.342895 2.165832 9.369501 46 H 7.466636 4.044490 8.888268 2.147339 7.141095 47 H 10.706427 5.068264 13.198819 3.408811 10.746642 48 H 9.522002 5.902193 11.179432 3.409985 8.886682 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810523 6.141260 8.078491 7.520829 8.394508 33 H 5.709029 5.019879 6.821943 6.254547 7.062808 34 H 7.066340 6.557724 8.293691 7.863572 8.651889 35 H 6.254982 4.669787 7.192689 5.859593 7.028236 36 H 7.706550 6.350950 8.763818 7.593405 8.719444 37 H 6.541191 5.516486 7.632873 6.771337 7.738055 38 H 6.935133 5.328715 7.797752 6.404013 7.570775 39 H 8.812852 7.053841 9.703376 8.130863 9.404685 40 H 11.149490 10.261816 12.389687 11.593928 12.599076 41 H 11.223923 9.516624 12.161601 10.598238 11.881828 42 H 9.152628 8.580156 10.278478 9.770439 10.565481 43 H 2.917214 4.325200 4.254249 5.325424 5.300694 44 H 9.583812 8.221501 10.304616 9.045153 10.061205 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382577 3.251909 0.000000 34 H 10.015053 2.606379 1.778881 0.000000 35 H 8.269185 3.059450 4.266261 4.749375 0.000000 36 H 9.998159 2.496839 4.716690 4.527045 1.776031 37 H 9.045701 2.473871 4.854808 4.877635 1.774132 38 H 8.740629 4.034336 2.600975 3.460923 3.492644 39 H 10.555159 4.319273 4.530194 4.581158 3.546192 40 H 13.957910 4.494147 6.149627 4.650795 6.438278 41 H 13.028253 5.806234 6.602098 6.116075 5.556459 42 H 11.840159 4.914937 3.580348 2.546723 6.846331 43 H 6.635011 5.143132 4.667253 5.397774 5.926847 44 H 11.044449 6.969116 4.766331 5.189954 7.122254 45 H 4.580837 6.844875 5.868324 7.052364 6.736045 46 H 4.596569 5.573803 4.582345 6.085391 3.783635 47 H 2.676179 8.956406 7.685827 9.113633 8.221443 48 H 2.676178 8.048918 6.775342 8.409833 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171342 4.712110 2.412166 0.000000 40 H 4.931365 6.132856 6.056489 4.951066 0.000000 41 H 4.521576 6.288670 4.768567 2.498569 4.300572 42 H 6.420183 7.187037 4.508450 5.357779 4.701600 43 H 6.815404 5.592369 6.667627 8.347282 9.354837 44 H 7.266332 8.338926 3.662989 4.661168 7.154577 45 H 8.031568 6.781778 7.433674 9.307559 11.178292 46 H 5.501288 4.870197 4.465266 6.052542 9.516679 47 H 9.757898 8.562233 8.810785 10.753828 13.285729 48 H 7.826669 7.162480 6.520198 8.117424 11.943662 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485519 7.610414 0.000000 44 H 5.807193 4.167815 9.291422 0.000000 45 H 11.654942 9.149086 2.249734 10.010234 0.000000 46 H 8.508107 8.074523 4.798809 7.531636 4.298448 47 H 13.207335 11.061511 4.700640 11.199062 2.451514 48 H 10.550372 10.211719 6.348172 9.065140 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741238 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117301094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2917 1152. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003152 -0.000002122 2 9 0.000000326 -0.000002317 -0.000000719 3 9 -0.000000158 0.000001418 -0.000000204 4 8 -0.000000215 0.000001498 0.000000573 5 7 0.000000005 -0.000000898 0.000002880 6 7 0.000000090 -0.000000235 -0.000001346 7 7 -0.000000251 0.000000322 0.000003779 8 7 -0.000000159 -0.000001061 0.000005356 9 7 -0.000000290 0.000002439 -0.000000022 10 6 -0.000000009 0.000000034 0.000000154 11 6 0.000000076 -0.000000344 -0.000001710 12 6 0.000000096 -0.000001374 0.000001345 13 6 -0.000000022 0.000000437 -0.000000049 14 6 -0.000000021 0.000001091 -0.000002857 15 6 0.000000210 -0.000001079 -0.000001634 16 6 0.000000072 -0.000000782 -0.000000442 17 6 -0.000000219 0.000001978 0.000000372 18 6 0.000000177 -0.000001199 -0.000001467 19 6 0.000000056 -0.000000474 -0.000000516 20 6 -0.000000330 0.000002332 0.000000278 21 6 0.000000147 -0.000001984 0.000003902 22 6 0.000000438 -0.000002820 -0.000001872 23 6 -0.000000105 0.000001104 -0.000000120 24 6 0.000000100 -0.000000448 -0.000001141 25 6 -0.000000098 0.000000165 0.000005046 26 6 0.000000211 -0.000001351 -0.000001298 27 6 -0.000000108 0.000001238 -0.000000785 28 6 0.000000104 -0.000000609 -0.000001008 29 6 -0.000000216 0.000001969 -0.000000434 30 6 -0.000000064 0.000001076 -0.000000574 31 6 -0.000000259 0.000001801 -0.000000252 32 1 0.000000256 -0.000001361 -0.000002136 33 1 0.000000106 -0.000001490 0.000001430 34 1 0.000000281 -0.000002497 0.000000876 35 1 -0.000000159 0.000002069 -0.000002441 36 1 -0.000000078 0.000001572 -0.000002912 37 1 0.000000069 0.000000722 -0.000004109 38 1 -0.000000250 0.000001538 0.000001796 39 1 -0.000000384 0.000002931 0.000000638 40 1 0.000000214 -0.000001449 -0.000000818 41 1 -0.000000447 0.000003570 0.000000524 42 1 0.000000239 -0.000003011 0.000003453 43 1 0.000000529 -0.000003821 -0.000002010 44 1 -0.000000400 0.000001220 0.000006063 45 1 0.000000398 -0.000002642 -0.000001605 46 1 -0.000000206 0.000001927 -0.000000645 47 1 0.000000194 -0.000001330 -0.000001082 48 1 -0.000000398 0.000003272 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001646 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 0.000000026 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 5.91D-12 DEPred=-5.71D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.53324029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95500 0.04500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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-0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14082 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D105 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D106 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D107 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.653654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.714703 2.562753 2 9 0 -3.569170 -1.142483 1.732039 3 9 0 -7.010391 -1.112119 -1.438004 4 8 0 -0.873536 0.290031 -1.258598 5 7 0 -2.130529 2.040722 0.730521 6 7 0 1.550229 -1.017791 0.229945 7 7 0 -1.823185 2.743047 -0.382434 8 7 0 -3.484539 3.761619 0.750806 9 7 0 8.660730 0.930193 -1.670583 10 6 0 -1.561267 -0.209907 -0.138852 11 6 0 -0.886747 -1.562361 0.256225 12 6 0 -1.438010 0.801598 1.025482 13 6 0 -3.038200 -0.457648 -0.476213 14 6 0 -0.805346 -2.513859 -0.940633 15 6 0 0.478385 -1.383447 0.866271 16 6 0 -3.968976 -0.907355 0.461958 17 6 0 -3.519368 -0.242672 -1.770084 18 6 0 2.652126 -0.968660 1.055303 19 6 0 -5.304185 -1.134707 0.170937 20 6 0 -4.851026 -0.456764 -2.113528 21 6 0 -3.121934 2.659751 1.390036 22 6 0 2.404188 -1.316205 2.361073 23 6 0 -5.722450 -0.899757 -1.130588 24 6 0 3.948808 -0.565558 0.491512 25 6 0 -2.665471 3.762666 -0.326787 26 6 0 5.113888 -0.523129 1.273422 27 6 0 4.033603 -0.211577 -0.863671 28 6 0 6.325799 -0.139725 0.723535 29 6 0 5.240569 0.173459 -1.425450 30 6 0 6.396663 0.211832 -0.633133 31 6 0 7.644496 0.607744 -1.204967 32 1 0 -1.527099 -2.012028 1.021019 33 1 0 -0.379998 1.026577 1.182277 34 1 0 -1.859169 0.401385 1.947523 35 1 0 -0.152179 -2.100728 -1.710640 36 1 0 -1.796870 -2.678101 -1.370168 37 1 0 -0.404002 -3.479874 -0.623401 38 1 0 -1.072143 1.245307 -1.315357 39 1 0 -2.815616 0.095388 -2.522223 40 1 0 -5.989095 -1.482367 0.935054 41 1 0 -5.210916 -0.286389 -3.121914 42 1 0 -3.535330 2.283141 2.315317 43 1 0 3.087300 -1.361199 3.197146 44 1 0 -2.679761 4.528935 -1.089840 45 1 0 5.081132 -0.792793 2.323733 46 1 0 3.135043 -0.242799 -1.469273 47 1 0 7.219535 -0.111134 1.337582 48 1 0 5.294136 0.445259 -2.474351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753040 4.678899 0.000000 4 O 4.611110 4.273458 6.297555 0.000000 5 N 5.076045 3.633940 6.201286 2.932840 0.000000 6 N 2.562360 5.336673 8.722108 3.130622 4.811763 7 N 5.930812 4.755713 6.548560 2.772505 1.351440 8 N 7.156610 5.002019 6.401237 4.786123 2.189804 9 N 9.352697 12.862514 15.805353 9.564610 11.110799 10 C 3.861586 2.898552 5.674040 1.405967 2.478952 11 C 2.833204 3.090262 6.369627 2.392952 3.841115 12 C 3.672712 2.969935 6.386118 2.407770 1.449832 13 C 5.017681 2.372193 4.139043 2.420108 2.919234 14 C 3.916128 4.081981 6.380817 2.822685 5.029222 15 C 1.749959 4.146121 7.839966 3.023787 4.306948 16 C 5.229512 1.352123 3.591934 3.738422 3.484706 17 C 6.259428 3.616214 3.612957 2.746965 3.660025 18 C 2.538004 6.260408 9.980050 4.400992 5.660006 19 C 6.536680 2.333962 2.345280 4.868686 4.524221 20 C 7.405269 4.111173 2.355563 4.136308 4.661240 21 C 5.959395 3.843691 6.111048 4.205488 1.342028 22 C 1.711999 6.008898 10.154256 5.140572 5.872931 23 C 7.497772 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641449 11.141176 5.200953 6.618774 25 C 7.072943 5.395917 6.623945 4.017275 2.090252 26 C 4.702434 8.717191 12.437720 6.551458 7.703873 27 C 4.977162 8.087425 11.095523 4.948494 6.753579 28 C 6.077531 9.996650 13.545175 7.479569 8.732920 29 C 6.294672 9.450552 12.318233 6.117491 7.903668 30 C 6.767082 10.331797 13.496287 7.297473 8.827084 31 C 8.191656 11.723293 14.757301 8.524123 10.067306 32 H 2.767171 2.330603 6.076440 3.305038 4.107713 33 H 3.271170 3.895879 7.443252 2.596912 2.072905 34 H 3.416400 2.313885 6.347249 3.356053 2.059650 35 H 4.384916 4.944299 6.934461 2.537799 5.198533 36 H 4.784355 3.888812 5.444052 3.110434 5.176052 37 H 3.821326 4.585823 7.064999 3.851768 5.940621 38 H 5.208356 4.606876 6.390249 0.977354 2.436900 39 H 6.469740 4.494320 4.497749 2.325147 3.851495 40 H 6.938202 2.570359 2.609892 5.841443 5.229008 41 H 8.360958 5.195102 2.599133 4.755741 5.453942 42 H 5.866912 3.475090 6.139320 4.881650 2.131621 43 H 2.446120 6.819308 11.113506 6.186149 6.699482 44 H 8.006111 6.396798 7.120187 4.610774 3.131544 45 H 4.433170 8.677563 12.667185 7.033042 7.910449 46 H 4.909698 7.483601 10.182657 4.049320 6.146528 47 H 6.775566 10.845064 14.532606 8.508753 9.613673 48 H 7.118541 9.938451 12.445915 6.288268 8.242715 6 7 8 9 10 6 N 0.000000 7 N 5.089089 0.000000 8 N 6.961533 2.254290 0.000000 9 N 7.613532 10.717194 12.703845 0.000000 10 C 3.235753 2.974537 4.501498 10.398811 0.000000 11 C 2.497218 4.452116 5.944569 10.053842 1.562113 12 C 3.587844 2.428953 3.609079 10.453222 1.547258 13 C 4.676120 3.424837 4.416674 11.841351 1.535096 14 C 3.026088 5.383553 7.029984 10.099551 2.553912 15 C 1.299024 4.887171 6.495368 8.873518 2.558838 16 C 5.525183 4.317737 4.702918 12.939621 2.577687 17 C 5.504701 3.703664 4.731854 12.236842 2.548755 18 C 1.377609 5.989346 7.754155 6.865815 4.444592 19 C 6.855665 5.240283 5.255604 14.236358 3.867901 20 C 6.839787 4.733213 5.278869 13.589975 3.844841 21 C 6.057989 2.198941 1.324467 12.295932 3.606676 22 C 2.315168 6.471092 7.940678 7.774630 4.816467 23 C 7.399786 5.388322 5.502391 14.509176 4.332998 24 C 2.454814 6.710183 8.605019 5.395752 5.557407 25 C 6.398034 1.323694 1.353544 11.752086 4.127459 26 C 3.746091 7.844281 9.621078 4.833156 6.830104 27 C 2.830746 6.577489 8.655362 4.833741 5.641626 28 C 4.880645 8.714326 10.557650 3.511186 7.934384 29 C 4.216399 7.588628 9.681864 3.511445 6.933057 30 C 5.073934 8.604406 10.590300 2.591977 7.984412 31 C 6.468495 9.740280 11.731470 1.163402 9.303291 32 H 3.329302 4.966698 6.102425 10.940441 2.143387 33 H 2.968526 2.734480 4.159904 9.480657 2.160942 34 H 4.072853 3.303541 3.919839 11.137263 2.194399 35 H 2.799432 5.293255 7.178472 9.319628 2.833946 36 H 4.064488 5.510459 6.986899 11.066681 2.768326 37 H 3.257157 6.387244 7.988578 10.134824 3.502389 38 H 3.792942 1.917715 4.052223 9.744450 1.934181 39 H 5.279602 3.545943 4.959983 11.538141 2.710545 40 H 7.586463 6.078216 5.814305 15.074057 4.730549 41 H 7.581754 5.306501 5.862142 14.000322 4.714281 42 H 6.411539 3.228129 2.153177 12.902006 4.016859 43 H 3.359286 7.332878 8.684292 7.746508 5.836397 44 H 7.099353 2.103221 2.150446 11.911966 4.961051 45 H 4.111186 8.215540 9.827894 5.633539 7.108133 46 H 2.449406 5.889016 8.048787 5.652403 4.881232 47 H 5.847214 9.637198 11.398233 3.494347 8.904611 48 H 4.844643 7.766092 9.922954 3.495020 7.271887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070720 0.000000 15 C 1.505906 2.910728 3.876305 2.488112 0.000000 16 C 3.157768 3.105458 1.395974 3.815320 4.491008 17 C 3.574661 3.638370 1.397083 3.634858 4.922780 18 C 3.676224 4.456895 5.914937 4.280831 2.221020 19 C 4.438910 4.407589 2.451918 4.834998 5.829535 20 C 4.749062 4.804741 2.442773 4.687734 6.175805 21 C 4.909971 2.534015 3.634291 6.129016 5.439124 22 C 3.914234 4.585998 6.197329 4.757809 2.438784 23 C 5.074083 5.089172 2.798011 5.178737 6.532362 24 C 4.942830 5.583193 7.054532 5.333751 3.585139 25 C 5.644438 3.478967 4.239376 6.575077 6.147333 26 C 6.174326 6.689076 8.337988 6.625887 4.732209 27 C 5.223852 5.876561 7.086683 5.359277 4.123779 28 C 7.366348 7.826493 9.445896 7.698000 5.979922 29 C 6.586736 7.141781 8.356875 6.633989 5.509477 30 C 7.548959 8.030002 9.459888 7.706678 6.310241 31 C 8.923370 9.354378 10.760396 9.011887 7.720622 32 H 1.094149 2.815040 2.634621 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149983 2.577769 34 H 2.768103 1.089820 2.828878 4.236819 3.133511 35 H 2.167484 4.190850 3.542970 1.090969 2.748195 36 H 2.172177 4.239838 2.696381 1.092975 3.443047 37 H 2.164172 4.703083 4.011796 1.093114 2.718959 38 H 3.222925 2.410449 2.733057 3.787206 3.751531 39 H 3.766755 3.870755 2.131092 3.653872 4.951695 40 H 5.147929 5.092844 3.427755 5.608336 6.468603 41 H 5.633682 5.711343 3.427793 5.397097 7.034011 42 H 5.103208 2.873568 3.943564 6.408216 5.626145 43 H 4.947982 5.465551 7.199425 5.796770 3.498558 44 H 6.490815 4.462014 5.036967 7.289488 6.982587 45 H 6.362578 6.835697 8.595090 6.947574 4.863985 46 H 4.570927 5.312944 6.256297 4.578628 3.716675 47 H 8.305853 8.711117 10.422622 8.681133 6.876337 48 H 7.049106 7.595893 8.616009 6.950708 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647918 6.826215 0.000000 19 C 1.385340 2.783678 8.007032 0.000000 20 C 2.759379 1.391799 8.160933 2.425642 0.000000 21 C 3.781938 4.309103 6.827678 4.543823 4.997738 22 C 6.662658 7.301194 1.373789 8.015526 8.567311 23 C 2.368740 2.386270 8.655425 1.387125 1.386287 24 C 7.925213 7.809784 1.470284 9.276022 9.177971 25 C 4.912264 4.342232 7.250687 5.585231 5.076680 26 C 9.127131 9.158313 2.511244 10.494082 10.524987 27 C 8.141417 7.607228 2.482764 9.440174 8.975461 28 C 10.326668 10.156576 3.780619 11.685542 11.535634 29 C 9.462884 8.776584 3.762792 10.744840 10.134640 30 C 10.483238 9.991342 4.273867 11.805488 11.364379 31 C 11.829915 11.210460 5.702423 13.137640 12.573652 32 H 2.737812 3.858758 4.307634 3.969724 4.826254 33 H 4.140014 4.492557 3.631924 5.471890 5.749150 34 H 2.893266 4.122096 4.798423 4.169409 5.116617 35 H 4.551072 3.846280 4.098310 5.569263 4.994407 36 H 3.348175 3.009693 5.347771 4.130174 3.848999 37 H 4.528233 4.636794 4.296994 5.490225 5.579937 38 H 4.022989 2.899960 4.938812 5.077767 4.220673 39 H 3.352771 1.084097 6.620203 3.867716 2.148209 40 H 2.152984 3.867062 8.657313 1.083441 3.411878 41 H 3.843456 2.165801 8.929841 3.401649 1.084155 42 H 3.715138 4.803174 7.102567 4.405553 5.371480 43 H 7.581442 8.341015 2.220576 8.923355 9.593659 44 H 5.798569 4.892433 7.953251 6.368203 5.533491 45 H 9.240335 9.540994 2.745891 10.611609 10.883473 46 H 7.391777 6.661206 2.670873 8.643284 8.014870 47 H 11.250932 11.180292 4.655777 12.619522 12.558984 48 H 9.811050 8.868319 4.630101 11.037130 10.191573 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078023 8.854793 0.000000 24 C 7.823385 2.538618 9.812039 0.000000 25 C 2.090996 7.662960 5.632885 7.946812 0.000000 26 C 8.830237 3.025629 11.106184 1.403779 9.024807 27 C 8.032773 3.778118 9.783936 1.403216 7.807717 28 C 9.876282 4.409611 12.213751 2.425954 9.857726 29 C 9.167337 4.960032 11.019369 2.426836 8.751853 30 C 10.034402 5.219198 12.180147 2.803776 9.737790 31 C 11.263249 6.624126 13.451889 4.232350 10.817585 32 H 4.950271 4.211286 4.844330 5.688428 6.038175 33 H 3.198224 3.824902 6.132039 4.663755 3.871285 34 H 2.646806 4.614905 5.108099 6.065274 4.137732 35 H 6.410600 4.871276 5.727714 4.901460 6.527716 36 H 6.153632 5.781505 4.316258 6.398555 6.582294 37 H 7.009712 4.634056 5.932969 5.355672 7.593194 38 H 3.677152 5.671187 5.124528 5.635065 3.138958 39 H 4.687810 7.285981 3.372928 7.434842 4.276846 40 H 5.058138 8.515183 2.162733 9.989954 6.336331 41 H 5.779384 9.439994 2.145523 9.850651 5.539573 42 H 1.081145 6.945160 5.175769 8.213018 3.150613 43 H 7.615003 1.080595 9.826185 2.948847 8.471510 44 H 3.136743 8.480624 6.223368 8.508376 1.081491 45 H 8.948863 2.727890 11.342890 2.165832 9.369489 46 H 7.466606 4.044490 8.888277 2.147339 7.141077 47 H 10.706378 5.068264 13.198816 3.408811 10.746618 48 H 9.521958 5.902193 11.179442 3.409985 8.886650 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141261 8.078491 7.520830 8.394509 33 H 5.708999 5.019841 6.821907 6.254503 7.062766 34 H 7.066305 6.557691 8.293651 7.863535 8.651849 35 H 6.254991 4.669799 7.192700 5.859607 7.028250 36 H 7.706558 6.350960 8.763828 7.593417 8.719456 37 H 6.541207 5.516506 7.632893 6.771359 7.738077 38 H 6.935137 5.328713 7.797752 6.404007 7.570771 39 H 8.812861 7.053851 9.703385 8.130874 9.404696 40 H 11.149478 10.261813 12.389675 11.593925 12.599069 41 H 11.223930 9.516638 12.161611 10.598254 11.881841 42 H 9.152577 8.580113 10.278420 9.770389 10.565424 43 H 2.917214 4.325201 4.254249 5.325424 5.300694 44 H 9.583805 8.221488 10.304602 9.045132 10.061184 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382532 3.251917 0.000000 34 H 10.015010 2.606385 1.778881 0.000000 35 H 8.269200 3.059450 4.266252 4.749373 0.000000 36 H 9.998172 2.496839 4.716688 4.527051 1.776031 37 H 9.045726 2.473870 4.854806 4.877636 1.774132 38 H 8.740622 4.034337 2.600977 3.460925 3.492641 39 H 10.555169 4.319264 4.530195 4.581163 3.546193 40 H 13.957903 4.494145 6.149626 4.650796 6.438296 41 H 13.028268 5.806224 6.602099 6.116080 5.556469 42 H 11.840095 4.914944 3.580343 2.546722 6.846338 43 H 6.635011 5.143130 4.667261 5.397760 5.926845 44 H 11.044422 6.969114 4.766334 5.189954 7.122254 45 H 4.580836 6.844875 5.868302 7.052331 6.736053 46 H 4.596569 5.573804 4.582307 6.085361 3.783647 47 H 2.676179 8.956406 7.685792 9.113593 8.221454 48 H 2.676178 8.048920 6.775296 8.409796 6.060334 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990159 4.822090 0.000000 39 H 3.171327 4.712102 2.412164 0.000000 40 H 4.931388 6.132869 6.056482 4.951066 0.000000 41 H 4.521573 6.288667 4.768562 2.498569 4.300573 42 H 6.420200 7.187044 4.508456 5.357802 4.701610 43 H 6.815402 5.592365 6.667648 8.347290 9.354822 44 H 7.266323 8.338924 3.662991 4.661171 7.154554 45 H 8.031575 6.781792 7.433682 9.307566 11.178277 46 H 5.501298 4.870215 4.465262 6.052554 9.516681 47 H 9.757909 8.562253 8.810786 10.753836 13.285715 48 H 7.826682 7.162504 6.520188 8.117436 11.943663 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485520 7.610392 0.000000 44 H 5.807186 4.167815 9.291444 0.000000 45 H 11.654947 9.149036 2.249734 10.010231 0.000000 46 H 8.508123 8.074488 4.798809 7.531623 4.298448 47 H 13.207344 11.061448 4.700639 11.199048 2.451514 48 H 10.550391 10.211669 6.348173 9.065114 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741240 0.0623013 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3122647468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1285 574. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003129 -0.000002063 2 9 0.000000305 -0.000002337 -0.000000787 3 9 -0.000000146 0.000001415 -0.000000215 4 8 -0.000000175 0.000001458 0.000000652 5 7 -0.000000004 -0.000001251 0.000003092 6 7 0.000000054 -0.000000230 -0.000001413 7 7 -0.000000060 0.000000432 0.000003683 8 7 0.000000087 -0.000001249 0.000005164 9 7 -0.000000313 0.000002423 -0.000000017 10 6 -0.000000012 0.000000154 -0.000000017 11 6 0.000000168 -0.000000462 -0.000001625 12 6 0.000000166 -0.000001344 0.000001244 13 6 -0.000000089 0.000000386 0.000000113 14 6 -0.000000025 0.000001103 -0.000002858 15 6 0.000000152 -0.000001041 -0.000001701 16 6 0.000000136 -0.000000762 -0.000000442 17 6 -0.000000307 0.000001996 0.000000282 18 6 0.000000244 -0.000001205 -0.000001450 19 6 0.000000121 -0.000000495 -0.000000443 20 6 -0.000000228 0.000002364 0.000000265 21 6 -0.000000047 -0.000001646 0.000003738 22 6 0.000000364 -0.000002801 -0.000001837 23 6 -0.000000203 0.000001067 -0.000000172 24 6 0.000000101 -0.000000435 -0.000001204 25 6 -0.000000458 0.000000402 0.000005273 26 6 0.000000198 -0.000001349 -0.000001264 27 6 -0.000000157 0.000001201 -0.000000667 28 6 0.000000125 -0.000000640 -0.000000924 29 6 -0.000000272 0.000001985 -0.000000502 30 6 -0.000000194 0.000001010 -0.000000544 31 6 -0.000000026 0.000001883 -0.000000355 32 1 0.000000227 -0.000001340 -0.000002128 33 1 0.000000161 -0.000001506 0.000001441 34 1 0.000000251 -0.000002522 0.000000892 35 1 -0.000000154 0.000002075 -0.000002447 36 1 -0.000000077 0.000001582 -0.000002909 37 1 0.000000070 0.000000724 -0.000004095 38 1 -0.000000269 0.000001542 0.000001839 39 1 -0.000000376 0.000002965 0.000000673 40 1 0.000000198 -0.000001467 -0.000000824 41 1 -0.000000460 0.000003568 0.000000554 42 1 0.000000239 -0.000003084 0.000003425 43 1 0.000000542 -0.000003803 -0.000002037 44 1 -0.000000337 0.000001140 0.000006117 45 1 0.000000353 -0.000002643 -0.000001632 46 1 -0.000000211 0.000001932 -0.000000652 47 1 0.000000222 -0.000001325 -0.000001111 48 1 -0.000000367 0.000003260 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006117 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 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= -6.37D-12 DEPred=-6.65D-12 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.32710220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19018961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30695 R2 3.23521 0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 -0.00000 0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 0.00000 0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D5 -2.80453 0.00000 0.00000 0.00001 0.00001 -2.80452 D6 -0.72527 -0.00000 0.00000 0.00001 0.00001 -0.72526 D7 1.39719 0.00000 0.00000 0.00001 0.00001 1.39720 D8 3.11389 0.00000 0.00000 -0.00000 -0.00000 3.11389 D9 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D10 -0.98137 -0.00000 0.00000 -0.00002 -0.00002 -0.98138 D11 1.10576 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0.00000 -0.00001 -0.00001 -3.14083 D102 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D104 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D105 3.14109 0.00000 0.00000 0.00001 0.00001 3.14109 D106 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00001 0.00001 3.13960 D112 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.895289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751478 -1.714623 2.562765 2 9 0 -3.569181 -1.142538 1.732011 3 9 0 -7.010366 -1.112153 -1.438071 4 8 0 -0.873533 0.290087 -1.258559 5 7 0 -2.130580 2.040722 0.730574 6 7 0 1.550240 -1.017773 0.229940 7 7 0 -1.823215 2.743080 -0.382355 8 7 0 -3.484623 3.761593 0.750861 9 7 0 8.660775 0.930047 -1.670637 10 6 0 -1.561273 -0.209882 -0.138832 11 6 0 -0.886737 -1.562334 0.256229 12 6 0 -1.438047 0.801603 1.025523 13 6 0 -3.038198 -0.457639 -0.476216 14 6 0 -0.805327 -2.513816 -0.940641 15 6 0 0.478394 -1.383409 0.866274 16 6 0 -3.968977 -0.907385 0.461932 17 6 0 -3.519354 -0.242636 -1.770087 18 6 0 2.652136 -0.968625 1.055299 19 6 0 -5.304179 -1.134753 0.170890 20 6 0 -4.851005 -0.456743 -2.113552 21 6 0 -3.122016 2.659715 1.390075 22 6 0 2.404193 -1.316133 2.361078 23 6 0 -5.722432 -0.899776 -1.130634 24 6 0 3.948823 -0.565552 0.491499 25 6 0 -2.665523 3.762682 -0.326708 26 6 0 5.113886 -0.523039 1.273429 27 6 0 4.033642 -0.211690 -0.863714 28 6 0 6.325805 -0.139673 0.723531 29 6 0 5.240614 0.173307 -1.425503 30 6 0 6.396693 0.211762 -0.633167 31 6 0 7.644534 0.607633 -1.205012 32 1 0 -1.527083 -2.012016 1.021018 33 1 0 -0.380041 1.026594 1.182339 34 1 0 -1.859216 0.401366 1.947550 35 1 0 -0.152168 -2.100668 -1.710645 36 1 0 -1.796849 -2.678068 -1.370175 37 1 0 -0.403968 -3.479829 -0.623421 38 1 0 -1.072147 1.245364 -1.315298 39 1 0 -2.815599 0.095455 -2.522210 40 1 0 -5.989092 -1.482445 0.934990 41 1 0 -5.210886 -0.286346 -3.121938 42 1 0 -3.535433 2.283073 2.315332 43 1 0 3.087305 -1.361115 3.197152 44 1 0 -2.679803 4.528970 -1.089742 45 1 0 5.081111 -0.792603 2.323765 46 1 0 3.135094 -0.242976 -1.469331 47 1 0 7.219528 -0.111016 1.337594 48 1 0 5.294200 0.445013 -2.474427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753050 4.678899 0.000000 4 O 4.611078 4.273458 6.297556 0.000000 5 N 5.076002 3.633951 6.201286 2.932838 0.000000 6 N 2.562361 5.336690 8.722107 3.130624 4.811805 7 N 5.930758 4.755731 6.548579 2.772509 1.351440 8 N 7.156570 5.002030 6.401225 4.786116 2.189804 9 N 9.352698 12.862561 15.805358 9.564643 11.110930 10 C 3.861566 2.898551 5.674040 1.405967 2.478951 11 C 2.833205 3.090255 6.369627 2.392952 3.841115 12 C 3.672673 2.969940 6.386117 2.407769 1.449832 13 C 5.017675 2.372193 4.139043 2.420109 2.919233 14 C 3.916147 4.081957 6.380800 2.822693 5.029222 15 C 1.749960 4.146129 7.839969 3.023774 4.306952 16 C 5.229515 1.352123 3.591934 3.738422 3.484711 17 C 6.259422 3.616214 3.612957 2.746967 3.660017 18 C 2.538005 6.260429 9.980052 4.400981 5.660034 19 C 6.536689 2.333962 2.345280 4.868687 4.524226 20 C 7.405270 4.111173 2.355563 4.136309 4.661233 21 C 5.959362 3.843697 6.111027 4.205481 1.342028 22 C 1.711998 6.008915 10.154263 5.140545 5.872920 23 C 7.497779 3.590287 1.341042 4.994393 5.001203 24 C 3.979136 7.641477 11.141177 5.200956 6.618834 25 C 7.072893 5.395934 6.623956 4.017273 2.090252 26 C 4.702432 8.717210 12.437716 6.551438 7.703886 27 C 4.977164 8.087471 11.095532 4.948540 6.753720 28 C 6.077530 9.996676 13.545173 7.479562 8.732962 29 C 6.294673 9.450601 12.318242 6.117541 7.903823 30 C 6.767082 10.331837 13.496291 7.297496 8.827189 31 C 8.191656 11.723336 14.757306 8.524152 10.067427 32 H 2.767177 2.330594 6.076452 3.305039 4.107707 33 H 3.271113 3.895881 7.443252 2.596913 2.072905 34 H 3.416375 2.313888 6.347245 3.356052 2.059650 35 H 4.384933 4.944277 6.934432 2.537806 5.198536 36 H 4.784372 3.888775 5.444030 3.110452 5.176051 37 H 3.821360 4.585801 7.064987 3.851774 5.940621 38 H 5.208311 4.606881 6.390258 0.977353 2.436897 39 H 6.469729 4.494320 4.497749 2.325148 3.851482 40 H 6.938216 2.570359 2.609892 5.841444 5.229016 41 H 8.360958 5.195102 2.599133 4.755743 5.453933 42 H 5.866891 3.475085 6.139279 4.881639 2.131621 43 H 2.446120 6.819327 11.113516 6.186119 6.699465 44 H 8.006057 6.396818 7.120209 4.610774 3.131544 45 H 4.433166 8.677568 12.667176 7.032997 7.910403 46 H 4.909702 7.483656 10.182672 4.049404 6.146721 47 H 6.775564 10.845084 14.532601 8.508733 9.613686 48 H 7.118543 9.938510 12.445929 6.288344 8.242916 6 7 8 9 10 6 N 0.000000 7 N 5.089119 0.000000 8 N 6.961577 2.254290 0.000000 9 N 7.613535 10.717314 12.704015 0.000000 10 C 3.235768 2.974543 4.501493 10.398853 0.000000 11 C 2.497217 4.452120 5.944566 10.053843 1.562113 12 C 3.587888 2.428952 3.609079 10.453324 1.547258 13 C 4.676128 3.424850 4.416665 11.841380 1.535096 14 C 3.026070 5.383562 7.029977 10.099513 2.553912 15 C 1.299024 4.887166 6.495373 8.873520 2.558836 16 C 5.525193 4.317756 4.702918 12.939654 2.577686 17 C 5.504701 3.703673 4.731832 12.236856 2.548755 18 C 1.377609 5.989355 7.754190 6.865816 4.444598 19 C 6.855672 5.240304 5.255602 14.236382 3.867901 20 C 6.839784 4.733225 5.278846 13.589981 3.844840 21 C 6.058037 2.198941 1.324467 12.296092 3.606669 22 C 2.315168 6.471060 7.940671 7.774630 4.816457 23 C 7.399787 5.388341 5.502379 14.509187 4.332998 24 C 2.454815 6.710223 8.605090 5.395752 5.557425 25 C 6.398067 1.323694 1.353544 11.752234 4.127460 26 C 3.746092 7.844268 9.621098 4.833157 6.830103 27 C 2.830748 6.577625 8.655526 4.833741 5.641677 28 C 4.880647 8.714343 10.557704 3.511186 7.934393 29 C 4.216400 7.588780 9.682052 3.511445 6.933111 30 C 5.073935 8.604497 10.590432 2.591977 7.984446 31 C 6.468497 9.740389 11.731625 1.163402 9.303330 32 H 3.329301 4.966699 6.102419 10.940439 2.143388 33 H 2.968583 2.734473 4.159906 9.480778 2.160943 34 H 4.072902 3.303541 3.919839 11.137369 2.194398 35 H 2.799415 5.293265 7.178466 9.319592 2.833945 36 H 4.064474 5.510475 6.986888 11.066647 2.768328 37 H 3.257126 6.387251 7.988572 10.134754 3.502390 38 H 3.792949 1.917718 4.052217 9.744509 1.934181 39 H 5.279598 3.545944 4.959954 11.538149 2.710545 40 H 7.586471 6.078239 5.814310 15.074084 4.730549 41 H 7.581748 5.306511 5.862113 14.000317 4.714281 42 H 6.411593 3.228129 2.153178 12.902176 4.016847 43 H 3.359285 7.332837 8.684280 7.746507 5.836386 44 H 7.099379 2.103221 2.150446 11.912112 4.961054 45 H 4.111186 8.215465 9.827844 5.633539 7.108109 46 H 2.449407 5.889217 8.049004 5.652403 4.881310 47 H 5.847216 9.637183 11.398254 3.494347 8.904610 48 H 4.844645 7.766304 9.923201 3.495020 7.271960 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530097 0.000000 14 C 1.531158 3.906167 3.070712 0.000000 15 C 1.505905 2.910736 3.876306 2.488112 0.000000 16 C 3.157764 3.105460 1.395974 3.815300 4.491013 17 C 3.574665 3.638366 1.397083 3.634857 4.922779 18 C 3.676224 4.456926 5.914942 4.280822 2.221020 19 C 4.438908 4.407590 2.451918 4.834976 5.829540 20 C 4.749065 4.804738 2.442773 4.687727 6.175805 21 C 4.909967 2.534015 3.634276 6.129006 5.439134 22 C 3.914234 4.585992 6.197327 4.757816 2.438784 23 C 5.074083 5.089171 2.798011 5.178721 6.532365 24 C 4.942829 5.583249 7.054543 5.333732 3.585139 25 C 5.644438 3.478967 4.239380 6.575079 6.147330 26 C 6.174327 6.689093 8.337986 6.625887 4.732209 27 C 5.223852 5.876679 7.086717 5.359227 4.123781 28 C 7.366349 7.826532 9.445901 7.697991 5.979923 29 C 6.586737 7.141905 8.356912 6.633937 5.509478 30 C 7.548960 8.030089 9.459910 7.706647 6.310243 31 C 8.923371 9.354474 10.760423 9.011852 7.720624 32 H 1.094149 2.815032 2.634628 2.149615 2.107376 33 H 2.795884 1.092973 3.466922 4.149990 2.577775 34 H 2.768104 1.089820 2.828874 4.236817 3.133528 35 H 2.167484 4.190856 3.542955 1.090969 2.748195 36 H 2.172177 4.239836 2.696370 1.092975 3.443047 37 H 2.164171 4.703084 4.011791 1.093114 2.718957 38 H 3.222924 2.410445 2.733063 3.787215 3.751517 39 H 3.766762 3.870749 2.131092 3.653882 4.951691 40 H 5.147925 5.092846 3.427755 5.608310 6.468609 41 H 5.633687 5.711338 3.427793 5.397095 7.034010 42 H 5.103201 2.873568 3.943538 6.408198 5.626160 43 H 4.947982 5.465541 7.199423 5.796778 3.498558 44 H 6.490817 4.462014 5.036976 7.289494 6.982581 45 H 6.362578 6.835667 8.595072 6.947595 4.863984 46 H 4.570928 5.313103 6.256348 4.578552 3.716678 47 H 8.305854 8.711135 10.422619 8.681135 6.876338 48 H 7.049106 7.596049 8.616059 6.950640 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647930 6.826211 0.000000 19 C 1.385340 2.783678 8.007042 0.000000 20 C 2.759378 1.391799 8.160929 2.425642 0.000000 21 C 3.781930 4.309077 6.827720 4.543813 4.997710 22 C 6.662667 7.301187 1.373789 8.015536 8.567308 23 C 2.368740 2.386270 8.655428 1.387125 1.386287 24 C 7.925230 7.809784 1.470284 9.276035 9.177968 25 C 4.912277 4.342228 7.250704 5.585246 5.076680 26 C 9.127139 9.158300 2.511244 10.494088 10.524975 27 C 8.141451 7.607248 2.482764 9.440198 8.975472 28 C 10.326682 10.156569 3.780619 11.685552 11.535626 29 C 9.462921 8.776605 3.762793 10.744867 10.134652 30 C 10.483265 9.991350 4.273867 11.805508 11.364381 31 C 11.829946 11.210471 5.702423 13.137663 12.573656 32 H 2.737815 3.858772 4.307634 3.969731 4.826268 33 H 4.140015 4.492556 3.631960 5.471891 5.749148 34 H 2.893265 4.122090 4.798467 4.169407 5.116610 35 H 4.551049 3.846266 4.098302 5.569236 4.994387 36 H 3.348144 3.009698 5.347764 4.130141 3.848996 37 H 4.528217 4.636798 4.296977 5.490208 5.579936 38 H 4.022996 2.899966 4.938801 5.077776 4.220681 39 H 3.352770 1.084097 6.620193 3.867716 2.148209 40 H 2.152985 3.867062 8.657327 1.083441 3.411878 41 H 3.843456 2.165801 8.929834 3.401649 1.084155 42 H 3.715115 4.803137 7.102622 4.405523 5.371437 43 H 7.581452 8.341008 2.220576 8.923369 9.593656 44 H 5.798587 4.892437 7.953259 6.368225 5.533501 45 H 9.240329 9.540969 2.745890 10.611606 10.883451 46 H 7.391822 6.661241 2.670875 8.643316 8.014892 47 H 11.250939 11.180278 4.655777 12.619528 12.558969 48 H 9.811097 8.868354 4.630101 11.037164 10.191594 21 22 23 24 25 21 C 0.000000 22 C 6.876715 0.000000 23 C 5.078003 8.854798 0.000000 24 C 7.823462 2.538618 9.812044 0.000000 25 C 2.090996 7.662935 5.632895 7.946864 0.000000 26 C 8.830268 3.025627 11.106181 1.403779 9.024802 27 C 8.032931 3.778118 9.783951 1.403215 7.807869 28 C 9.876345 4.409610 12.213751 2.425955 9.857756 29 C 9.167513 4.960032 11.019385 2.426837 8.752027 30 C 10.034531 5.219198 12.180156 2.803776 9.737901 31 C 11.263397 6.624126 13.451899 4.232351 10.817718 32 H 4.950262 4.211288 4.844341 5.688427 6.038174 33 H 3.198229 3.824887 6.132038 4.663824 3.871282 34 H 2.646807 4.614917 5.108095 6.065338 4.137732 35 H 6.410594 4.871283 5.727687 4.901443 6.527718 36 H 6.153614 5.781511 4.316238 6.398538 6.582300 37 H 7.009704 4.634068 5.932959 5.355636 7.593196 38 H 3.677145 5.671150 5.124537 5.635075 3.138956 39 H 4.687781 7.285967 3.372929 7.434835 4.276833 40 H 5.058133 8.515199 2.162733 9.989971 6.336351 41 H 5.779353 9.439987 2.145523 9.850643 5.539568 42 H 1.081145 6.945181 5.175730 8.213107 3.150613 43 H 7.615003 1.080595 9.826192 2.948846 8.471476 44 H 3.136743 8.480590 6.223387 8.508417 1.081491 45 H 8.948831 2.727887 11.342879 2.165832 9.369416 46 H 7.466809 4.044492 8.888300 2.147339 7.141291 47 H 10.706411 5.068262 13.198812 3.408811 10.746612 48 H 9.522183 5.902193 11.179464 3.409985 8.886890 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810525 6.141258 8.078491 7.520827 8.394508 33 H 5.709019 5.019987 6.821954 6.254655 7.062871 34 H 7.066337 6.557805 8.293703 7.863656 8.651941 35 H 6.254993 4.669746 7.192694 5.859554 7.028220 36 H 7.706559 6.350916 8.763821 7.593372 8.719428 37 H 6.541205 5.516416 7.632874 6.771266 7.738018 38 H 6.935111 5.328791 7.797746 6.404093 7.570813 39 H 8.812840 7.053867 9.703370 8.130892 9.404698 40 H 11.149490 10.261839 12.389691 11.593953 12.599092 41 H 11.223913 9.516641 12.161595 10.598257 11.881835 42 H 9.152626 8.580273 10.278500 9.770567 10.565563 43 H 2.917210 4.325201 4.254245 5.325423 5.300692 44 H 9.583787 8.221635 10.304619 9.045305 10.061289 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382647 3.251905 0.000000 34 H 10.015111 2.606374 1.778881 0.000000 35 H 8.269167 3.059450 4.266269 4.749376 0.000000 36 H 9.998141 2.496838 4.716693 4.527041 1.776031 37 H 9.045660 2.473872 4.854811 4.877634 1.774132 38 H 8.740674 4.034336 2.600973 3.460923 3.492648 39 H 10.555175 4.319279 4.530192 4.581157 3.546190 40 H 13.957929 4.494148 6.149627 4.650795 6.438266 41 H 13.028263 5.806241 6.602097 6.116074 5.556451 42 H 11.840253 4.914928 3.580351 2.546722 6.846325 43 H 6.635010 5.143132 4.667238 5.397769 5.926854 44 H 11.044551 6.969116 4.766329 5.189954 7.122258 45 H 4.580837 6.844878 5.868263 7.052321 6.736075 46 H 4.596569 5.573799 4.582503 6.085506 3.783562 47 H 2.676179 8.956407 7.685812 9.113625 8.221458 48 H 2.676178 8.048915 6.775484 8.409943 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990178 4.822095 0.000000 39 H 3.171351 4.712114 2.412167 0.000000 40 H 4.931349 6.132846 6.056491 4.951066 0.000000 41 H 4.521577 6.288671 4.768569 2.498569 4.300572 42 H 6.420168 7.187029 4.508447 5.357765 4.701586 43 H 6.815409 5.592380 6.667606 8.347273 9.354843 44 H 7.266336 8.338929 3.662991 4.661165 7.154581 45 H 8.031594 6.781827 7.433617 9.307532 11.178281 46 H 5.501233 4.870086 4.465395 6.052589 9.516712 47 H 9.757911 8.562253 8.810759 10.753813 13.285727 48 H 7.826620 7.162383 6.520315 8.117470 11.943697 41 42 43 44 45 41 H 0.000000 42 H 6.242834 0.000000 43 H 10.485514 7.610412 0.000000 44 H 5.807192 4.167815 9.291399 0.000000 45 H 11.654921 9.149027 2.249727 10.010142 0.000000 46 H 8.508136 8.074685 4.798811 7.531838 4.298448 47 H 13.207323 11.061502 4.700635 11.199026 2.451514 48 H 10.550403 10.211889 6.348173 9.065362 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741248 0.0623006 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3107218000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 5 cycles NFock= 5 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 0.000000377 -0.000003080 -0.000002274 2 9 0.000000268 -0.000002306 -0.000000769 3 9 -0.000000222 0.000001394 -0.000000223 4 8 -0.000000203 0.000001430 0.000000517 5 7 -0.000000039 -0.000000946 0.000003053 6 7 0.000000139 -0.000000251 -0.000001337 7 7 -0.000000197 0.000000284 0.000003624 8 7 -0.000000076 -0.000001196 0.000005168 9 7 -0.000000332 0.000002451 -0.000000016 10 6 -0.000000006 -0.000000102 0.000000240 11 6 0.000000018 -0.000000266 -0.000001717 12 6 0.000000109 -0.000001371 0.000001338 13 6 -0.000000061 0.000000475 -0.000000237 14 6 -0.000000026 0.000001038 -0.000002870 15 6 0.000000222 -0.000001152 -0.000001472 16 6 0.000000060 -0.000000825 -0.000000267 17 6 -0.000000146 0.000001979 0.000000452 18 6 0.000000093 -0.000001143 -0.000001469 19 6 0.000000101 -0.000000473 -0.000000489 20 6 -0.000000423 0.000002316 0.000000277 21 6 0.000000170 -0.000001913 0.000003907 22 6 0.000000480 -0.000002907 -0.000001821 23 6 0.000000019 0.000001166 -0.000000172 24 6 0.000000141 -0.000000443 -0.000001126 25 6 -0.000000222 0.000000354 0.000005257 26 6 0.000000313 -0.000001330 -0.000001304 27 6 -0.000000051 0.000001292 -0.000000936 28 6 0.000000042 -0.000000625 -0.000001034 29 6 -0.000000172 0.000001950 -0.000000337 30 6 -0.000000050 0.000001107 -0.000000652 31 6 -0.000000353 0.000001738 -0.000000182 32 1 0.000000300 -0.000001360 -0.000002140 33 1 0.000000091 -0.000001462 0.000001430 34 1 0.000000259 -0.000002488 0.000000902 35 1 -0.000000150 0.000002080 -0.000002456 36 1 -0.000000068 0.000001573 -0.000002909 37 1 0.000000063 0.000000735 -0.000004121 38 1 -0.000000265 0.000001611 0.000001748 39 1 -0.000000370 0.000002933 0.000000626 40 1 0.000000211 -0.000001456 -0.000000807 41 1 -0.000000443 0.000003575 0.000000513 42 1 0.000000241 -0.000002994 0.000003459 43 1 0.000000551 -0.000003813 -0.000001999 44 1 -0.000000386 0.000001190 0.000006051 45 1 0.000000416 -0.000002652 -0.000001585 46 1 -0.000000194 0.000001940 -0.000000635 47 1 0.000000193 -0.000001337 -0.000001057 48 1 -0.000000419 0.000003279 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 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= -1.64D-11 DEPred=-1.90D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.38529864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39509 0.60491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 -0.00000 0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.622072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751477 -1.714655 2.562764 2 9 0 -3.569177 -1.142512 1.732025 3 9 0 -7.010376 -1.112141 -1.438042 4 8 0 -0.873534 0.290060 -1.258576 5 7 0 -2.130558 2.040724 0.730547 6 7 0 1.550235 -1.017781 0.229945 7 7 0 -1.823199 2.743065 -0.382394 8 7 0 -3.484586 3.761606 0.750827 9 7 0 8.660753 0.930115 -1.670615 10 6 0 -1.561270 -0.209894 -0.138840 11 6 0 -0.886741 -1.562346 0.256231 12 6 0 -1.438031 0.801603 1.025504 13 6 0 -3.038198 -0.457644 -0.476214 14 6 0 -0.805335 -2.513837 -0.940632 15 6 0 0.478390 -1.383425 0.866276 16 6 0 -3.968977 -0.907372 0.461944 17 6 0 -3.519359 -0.242655 -1.770086 18 6 0 2.652132 -0.968640 1.055303 19 6 0 -5.304182 -1.134733 0.170911 20 6 0 -4.851013 -0.456755 -2.113542 21 6 0 -3.121982 2.659733 1.390051 22 6 0 2.404191 -1.316163 2.361079 23 6 0 -5.722439 -0.899770 -1.130614 24 6 0 3.948816 -0.565555 0.491506 25 6 0 -2.665498 3.762675 -0.326750 26 6 0 5.113892 -0.523098 1.273421 27 6 0 4.033619 -0.211621 -0.863689 28 6 0 6.325806 -0.139714 0.723527 29 6 0 5.240588 0.173395 -1.425475 30 6 0 6.396679 0.211795 -0.633153 31 6 0 7.644515 0.607685 -1.204994 32 1 0 -1.527090 -2.012020 1.021024 33 1 0 -0.380023 1.026588 1.182312 34 1 0 -1.859197 0.401378 1.947538 35 1 0 -0.152173 -2.100698 -1.710637 36 1 0 -1.796858 -2.678086 -1.370166 37 1 0 -0.403983 -3.479850 -0.623404 38 1 0 -1.072144 1.245336 -1.315325 39 1 0 -2.815605 0.095422 -2.522215 40 1 0 -5.989094 -1.482410 0.935018 41 1 0 -5.210898 -0.286370 -3.121929 42 1 0 -3.535392 2.283107 2.315318 43 1 0 3.087304 -1.361149 3.197152 44 1 0 -2.679780 4.528953 -1.089794 45 1 0 5.081129 -0.792724 2.323742 46 1 0 3.135062 -0.242863 -1.469295 47 1 0 7.219539 -0.111102 1.337579 48 1 0 5.294161 0.445158 -2.474384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753047 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076023 3.633947 6.201287 2.932838 0.000000 6 N 2.562360 5.336683 8.722107 3.130622 4.811786 7 N 5.930783 4.755725 6.548573 2.772507 1.351440 8 N 7.156590 5.002027 6.401230 4.786118 2.189804 9 N 9.352698 12.862540 15.805352 9.564625 11.110869 10 C 3.861575 2.898552 5.674040 1.405967 2.478951 11 C 2.833205 3.090257 6.369627 2.392952 3.841115 12 C 3.672692 2.969939 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916138 4.081967 6.380807 2.822690 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229515 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980051 4.400986 5.660023 19 C 6.536686 2.333962 2.345280 4.868687 4.524225 20 C 7.405271 4.111173 2.355563 4.136308 4.661236 21 C 5.959380 3.843696 6.111036 4.205484 1.342028 22 C 1.711999 6.008910 10.154261 5.140557 5.872927 23 C 7.497777 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641465 11.141176 5.200954 6.618808 25 C 7.072916 5.395929 6.623954 4.017274 2.090252 26 C 4.702433 8.717206 12.437720 6.551450 7.703891 27 C 4.977163 8.087447 11.095524 4.948512 6.753645 28 C 6.077531 9.996668 13.545174 7.479568 8.732952 29 C 6.294672 9.450576 12.318234 6.117512 7.903742 30 C 6.767082 10.331820 13.496287 7.297483 8.827141 31 C 8.191656 11.723317 14.757301 8.524137 10.067371 32 H 2.767175 2.330598 6.076447 3.305038 4.107710 33 H 3.271140 3.895881 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347246 3.356052 2.059650 35 H 4.384925 4.944286 6.934444 2.537803 5.198535 36 H 4.784364 3.888790 5.444039 3.110445 5.176051 37 H 3.821344 4.585810 7.064992 3.851771 5.940621 38 H 5.208331 4.606879 6.390255 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851486 40 H 6.938212 2.570359 2.609892 5.841444 5.229014 41 H 8.360959 5.195102 2.599133 4.755742 5.453936 42 H 5.866904 3.475088 6.139295 4.881643 2.131621 43 H 2.446120 6.819321 11.113513 6.186132 6.699474 44 H 8.006082 6.396812 7.120202 4.610774 3.131544 45 H 4.433168 8.677574 12.667184 7.033024 7.910444 46 H 4.909699 7.483625 10.182659 4.049352 6.146611 47 H 6.775566 10.845081 14.532605 8.508746 9.613696 48 H 7.118542 9.938478 12.445916 6.288299 8.242807 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961557 2.254290 0.000000 9 N 7.613533 10.717255 12.703935 0.000000 10 C 3.235761 2.974541 4.501495 10.398832 0.000000 11 C 2.497217 4.452119 5.944567 10.053842 1.562113 12 C 3.587869 2.428952 3.609079 10.453278 1.547258 13 C 4.676124 3.424846 4.416669 11.841365 1.535096 14 C 3.026078 5.383559 7.029979 10.099530 2.553912 15 C 1.299024 4.887168 6.495371 8.873519 2.558837 16 C 5.525189 4.317750 4.702918 12.939638 2.577686 17 C 5.504701 3.703670 4.731840 12.236846 2.548755 18 C 1.377609 5.989351 7.754176 6.865816 4.444595 19 C 6.855669 5.240297 5.255603 14.236369 3.867901 20 C 6.839785 4.733221 5.278854 13.589975 3.844840 21 C 6.058016 2.198941 1.324467 12.296019 3.606672 22 C 2.315168 6.471075 7.940677 7.774630 4.816462 23 C 7.399786 5.388335 5.502384 14.509179 4.332998 24 C 2.454814 6.710204 8.605059 5.395752 5.557417 25 C 6.398052 1.323694 1.353544 11.752162 4.127460 26 C 3.746092 7.844283 9.621103 4.833157 6.830107 27 C 2.830747 6.577548 8.655438 4.833741 5.641649 28 C 4.880646 8.714343 10.557691 3.511186 7.934392 29 C 4.216399 7.588697 9.681953 3.511445 6.933081 30 C 5.073934 8.604453 10.590371 2.591977 7.984430 31 C 6.468495 9.740335 11.731553 1.163402 9.303311 32 H 3.329301 4.966699 6.102422 10.940440 2.143387 33 H 2.968559 2.734476 4.159906 9.480723 2.160943 34 H 4.072881 3.303541 3.919839 11.137322 2.194398 35 H 2.799422 5.293261 7.178468 9.319607 2.833945 36 H 4.064480 5.510469 6.986892 11.066662 2.768327 37 H 3.257140 6.387248 7.988574 10.134785 3.502390 38 H 3.792945 1.917717 4.052219 9.744479 1.934181 39 H 5.279599 3.545944 4.959964 11.538142 2.710545 40 H 7.586467 6.078232 5.814309 15.074071 4.730549 41 H 7.581750 5.306508 5.862124 14.000315 4.714281 42 H 6.411570 3.228129 2.153177 12.902100 4.016852 43 H 3.359285 7.332855 8.684288 7.746508 5.836392 44 H 7.099366 2.103221 2.150446 11.912039 4.961053 45 H 4.111186 8.215518 9.827892 5.633539 7.108127 46 H 2.449406 5.889098 8.048879 5.652403 4.881264 47 H 5.847215 9.637203 11.398264 3.494347 8.904615 48 H 4.844644 7.766185 9.923065 3.495020 7.271919 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815308 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456914 5.914940 4.280825 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829538 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634282 6.129010 5.439130 22 C 3.914234 4.585997 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532364 24 C 4.942829 5.583225 7.054538 5.333740 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174326 6.689095 8.337990 6.625883 4.732209 27 C 5.223852 5.876618 7.086697 5.359254 4.123780 28 C 7.366348 7.826522 9.445901 7.697991 5.979922 29 C 6.586736 7.141842 8.356890 6.633964 5.509477 30 C 7.548959 8.030050 9.459899 7.706660 6.310242 31 C 8.923370 9.354431 10.760409 9.011867 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828875 4.236818 3.133522 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733061 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653878 4.951693 40 H 5.147926 5.092845 3.427755 5.608321 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103204 2.873568 3.943548 6.408205 5.626155 43 H 4.947982 5.465547 7.199425 5.796774 3.498558 44 H 6.490816 4.462014 5.036973 7.289492 6.982583 45 H 6.362578 6.835697 8.595087 6.947577 4.863984 46 H 4.570927 5.313014 6.256316 4.578596 3.716676 47 H 8.305853 8.711139 10.422625 8.681128 6.876337 48 H 7.049105 7.595965 8.616029 6.950677 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826212 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759378 1.391799 8.160930 2.425642 0.000000 21 C 3.781934 4.309087 6.827703 4.543817 4.997721 22 C 6.662664 7.301191 1.373789 8.015533 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809783 1.470284 9.276029 9.177969 25 C 4.912274 4.342230 7.250696 5.585242 5.076681 26 C 9.127139 9.158308 2.511244 10.494088 10.524982 27 C 8.141432 7.607234 2.482764 9.440183 8.975462 28 C 10.326678 10.156574 3.780619 11.685550 11.535630 29 C 9.462901 8.776590 3.762792 10.744851 10.134641 30 C 10.483252 9.991344 4.273867 11.805498 11.364378 31 C 11.829931 11.210463 5.702423 13.137651 12.573652 32 H 2.737814 3.858767 4.307634 3.969728 4.826263 33 H 4.140015 4.492556 3.631946 5.471891 5.749149 34 H 2.893266 4.122092 4.798450 4.169408 5.116612 35 H 4.551058 3.846272 4.098305 5.569247 4.994395 36 H 3.348157 3.009696 5.347767 4.130154 3.848997 37 H 4.528223 4.636797 4.296984 5.490215 5.579936 38 H 4.022994 2.899963 4.938805 5.077772 4.220678 39 H 3.352770 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715124 4.803150 7.102601 4.405534 5.371453 43 H 7.581449 8.341012 2.220576 8.923364 9.593658 44 H 5.798582 4.892436 7.953255 6.368218 5.533498 45 H 9.240338 9.540985 2.745890 10.611613 10.883465 46 H 7.391794 6.661216 2.670874 8.643295 8.014874 47 H 11.250940 11.180287 4.655777 12.619529 12.558978 48 H 9.811070 8.868330 4.630101 11.037143 10.191576 21 22 23 24 25 21 C 0.000000 22 C 6.876717 0.000000 23 C 5.078011 8.854797 0.000000 24 C 7.823429 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632892 7.946840 0.000000 26 C 8.830268 3.025628 11.106185 1.403779 9.024816 27 C 8.032847 3.778118 9.783940 1.403216 7.807784 28 C 9.876328 4.409611 12.213752 2.425955 9.857752 29 C 9.167422 4.960032 11.019374 2.426836 8.751932 30 C 10.034473 5.219198 12.180150 2.803776 9.737847 31 C 11.263330 6.624126 13.451892 4.232350 10.817654 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198227 3.824895 6.132039 4.663794 3.871283 34 H 2.646807 4.614915 5.108096 6.065312 4.137732 35 H 6.410596 4.871279 5.727698 4.901450 6.527717 36 H 6.153621 5.781508 4.316246 6.398545 6.582298 37 H 7.009708 4.634061 5.932963 5.355652 7.593196 38 H 3.677147 5.671166 5.124534 5.635069 3.138957 39 H 4.687791 7.285973 3.372928 7.434837 4.276837 40 H 5.058136 8.515194 2.162733 9.989964 6.336345 41 H 5.779364 9.439991 2.145523 9.850645 5.539570 42 H 1.081145 6.945177 5.175745 8.213071 3.150613 43 H 7.615007 1.080595 9.826190 2.948847 8.471492 44 H 3.136743 8.480606 6.223381 8.508396 1.081491 45 H 8.948869 2.727889 11.342889 2.165832 9.369471 46 H 7.466694 4.044491 8.888282 2.147339 7.141165 47 H 10.706415 5.068263 13.198817 3.408811 10.746631 48 H 9.522062 5.902193 11.179447 3.409985 8.886755 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709021 5.019912 6.821942 6.254579 7.062824 34 H 7.066333 6.557747 8.293688 7.863596 8.651901 35 H 6.254987 4.669774 7.192692 5.859581 7.028232 36 H 7.706554 6.350939 8.763821 7.593395 8.719440 37 H 6.541198 5.516464 7.632876 6.771315 7.738045 38 H 6.935128 5.328744 7.797753 6.404044 7.570791 39 H 8.812851 7.053854 9.703377 8.130877 9.404694 40 H 11.149488 10.261824 12.389686 11.593937 12.599081 41 H 11.223922 9.516634 12.161602 10.598250 11.881835 42 H 9.152619 8.580191 10.278477 9.770478 10.565502 43 H 2.917212 4.325200 4.254247 5.325424 5.300693 44 H 9.583806 8.221551 10.304619 9.045209 10.061237 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382595 3.251910 0.000000 34 H 10.015066 2.606379 1.778881 0.000000 35 H 8.269181 3.059450 4.266262 4.749375 0.000000 36 H 9.998154 2.496839 4.716691 4.527045 1.776031 37 H 9.045690 2.473871 4.854809 4.877635 1.774132 38 H 8.740647 4.034336 2.600975 3.460924 3.492645 39 H 10.555169 4.319274 4.530193 4.581159 3.546192 40 H 13.957917 4.494147 6.149627 4.650796 6.438278 41 H 13.028262 5.806234 6.602098 6.116076 5.556459 42 H 11.840183 4.914935 3.580349 2.546722 6.846330 43 H 6.635011 5.143131 4.667250 5.397769 5.926849 44 H 11.044487 6.969116 4.766331 5.189954 7.122256 45 H 4.580837 6.844876 5.868300 7.052343 6.736057 46 H 4.596569 5.573802 4.582395 6.085427 3.783611 47 H 2.676179 8.956406 7.685817 9.113623 8.221450 48 H 2.676178 8.048918 6.775386 8.409866 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990170 4.822093 0.000000 39 H 3.171342 4.712110 2.412166 0.000000 40 H 4.931365 6.132855 6.056488 4.951066 0.000000 41 H 4.521576 6.288670 4.768566 2.498569 4.300572 42 H 6.420181 7.187036 4.508451 5.357778 4.701596 43 H 6.815405 5.592373 6.667625 8.347281 9.354836 44 H 7.266331 8.338927 3.662990 4.661167 7.154573 45 H 8.031578 6.781797 7.433658 9.307551 11.178285 46 H 5.501270 4.870160 4.465314 6.052563 9.516692 47 H 9.757904 8.562243 8.810779 10.753826 13.285726 48 H 7.826653 7.162448 6.520241 8.117445 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485518 7.610409 0.000000 44 H 5.807190 4.167815 9.291419 0.000000 45 H 11.654936 9.149056 2.249732 10.010204 0.000000 46 H 8.508122 8.074576 4.798810 7.531709 4.298448 47 H 13.207334 11.061498 4.700638 11.199052 2.451514 48 H 10.550389 10.211773 6.348172 9.065220 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114218119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3306 2878. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003173 -0.000002037 2 9 0.000000314 -0.000002323 -0.000000742 3 9 -0.000000160 0.000001411 -0.000000209 4 8 -0.000000221 0.000001516 0.000000596 5 7 0.000000044 -0.000000780 0.000002691 6 7 0.000000200 -0.000000241 -0.000001272 7 7 -0.000000342 0.000000331 0.000003982 8 7 -0.000000304 -0.000000899 0.000005367 9 7 -0.000000341 0.000002412 -0.000000004 10 6 -0.000000007 0.000000080 0.000000135 11 6 0.000000049 -0.000000354 -0.000001722 12 6 0.000000057 -0.000001278 0.000001368 13 6 -0.000000027 0.000000417 -0.000000059 14 6 -0.000000018 0.000001082 -0.000002863 15 6 0.000000278 -0.000001047 -0.000001684 16 6 0.000000099 -0.000000792 -0.000000395 17 6 -0.000000240 0.000001989 0.000000358 18 6 0.000000150 -0.000001183 -0.000001596 19 6 0.000000046 -0.000000489 -0.000000522 20 6 -0.000000324 0.000002335 0.000000293 21 6 0.000000235 -0.000002234 0.000003970 22 6 0.000000460 -0.000002782 -0.000001934 23 6 -0.000000088 0.000001111 -0.000000152 24 6 0.000000094 -0.000000451 -0.000001127 25 6 0.000000114 0.000000025 0.000004899 26 6 0.000000055 -0.000001357 -0.000001336 27 6 -0.000000146 0.000001187 -0.000000650 28 6 0.000000076 -0.000000660 -0.000000770 29 6 -0.000000428 0.000001933 -0.000000553 30 6 -0.000000192 0.000001031 -0.000000545 31 6 0.000000120 0.000001927 -0.000000415 32 1 0.000000242 -0.000001366 -0.000002119 33 1 0.000000094 -0.000001515 0.000001430 34 1 0.000000282 -0.000002515 0.000000887 35 1 -0.000000156 0.000002074 -0.000002441 36 1 -0.000000081 0.000001574 -0.000002910 37 1 0.000000071 0.000000723 -0.000004105 38 1 -0.000000234 0.000001520 0.000001789 39 1 -0.000000390 0.000002941 0.000000650 40 1 0.000000213 -0.000001460 -0.000000817 41 1 -0.000000445 0.000003574 0.000000537 42 1 0.000000197 -0.000003010 0.000003475 43 1 0.000000522 -0.000003814 -0.000002000 44 1 -0.000000417 0.000001258 0.000006064 45 1 0.000000413 -0.000002604 -0.000001617 46 1 -0.000000167 0.000001913 -0.000000647 47 1 0.000000247 -0.000001297 -0.000001079 48 1 -0.000000355 0.000003259 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000053 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= 1.55D-11 DEPred=-1.62D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.15029002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27102 0.72898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 -0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 0.00240 -0.00000 -0.00001 0.00000 -0.00001 0.00239 D103 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D104 -3.13954 -0.00000 -0.00000 -0.00000 -0.00001 -3.13955 D105 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D107 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.133325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714662 2.562754 2 9 0 -3.569175 -1.142514 1.732023 3 9 0 -7.010379 -1.112132 -1.438037 4 8 0 -0.873536 0.290065 -1.258579 5 7 0 -2.130557 2.040721 0.730554 6 7 0 1.550236 -1.017782 0.229938 7 7 0 -1.823208 2.743065 -0.382387 8 7 0 -3.484586 3.761603 0.750849 9 7 0 8.660760 0.930108 -1.670607 10 6 0 -1.561271 -0.209893 -0.138843 11 6 0 -0.886741 -1.562346 0.256221 12 6 0 -1.438029 0.801599 1.025504 13 6 0 -3.038200 -0.457642 -0.476215 14 6 0 -0.805335 -2.513832 -0.940647 15 6 0 0.478390 -1.383428 0.866267 16 6 0 -3.968976 -0.907371 0.461944 17 6 0 -3.519363 -0.242649 -1.770085 18 6 0 2.652131 -0.968642 1.055297 19 6 0 -5.304182 -1.134730 0.170913 20 6 0 -4.851018 -0.456748 -2.113539 21 6 0 -3.121976 2.659729 1.390068 22 6 0 2.404190 -1.316168 2.361072 23 6 0 -5.722442 -0.899763 -1.130611 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665506 3.762674 -0.326735 26 6 0 5.113881 -0.523054 1.273433 27 6 0 4.033633 -0.211666 -0.863702 28 6 0 6.325797 -0.139671 0.723542 29 6 0 5.240603 0.173347 -1.425485 30 6 0 6.396683 0.211791 -0.633150 31 6 0 7.644521 0.607679 -1.204988 32 1 0 -1.527090 -2.012025 1.021011 33 1 0 -0.380020 1.026585 1.182309 34 1 0 -1.859191 0.401371 1.947538 35 1 0 -0.152173 -2.100689 -1.710651 36 1 0 -1.796858 -2.678078 -1.370181 37 1 0 -0.403983 -3.479846 -0.623424 38 1 0 -1.072150 1.245341 -1.315326 39 1 0 -2.815609 0.095429 -2.522216 40 1 0 -5.989093 -1.482408 0.935021 41 1 0 -5.210904 -0.286359 -3.121925 42 1 0 -3.535379 2.283101 2.315338 43 1 0 3.087301 -1.361159 3.197146 44 1 0 -2.679795 4.528954 -1.089777 45 1 0 5.081108 -0.792639 2.323764 46 1 0 3.135084 -0.242942 -1.469319 47 1 0 7.219521 -0.111023 1.337604 48 1 0 5.294186 0.445074 -2.474404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076019 3.633943 6.201285 2.932840 0.000000 6 N 2.562360 5.336682 8.722109 3.130626 4.811787 7 N 5.930782 4.755718 6.548564 2.772507 1.351440 8 N 7.156583 5.002022 6.401229 4.786121 2.189804 9 N 9.352697 12.862541 15.805361 9.564634 11.110876 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672687 2.969937 6.386117 2.407770 1.449832 13 C 5.017675 2.372193 4.139043 2.420108 2.919233 14 C 3.916139 4.081971 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259423 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260418 9.980051 4.400988 5.660021 19 C 6.536682 2.333962 2.345280 4.868686 4.524222 20 C 7.405267 4.111173 2.355563 4.136308 4.661236 21 C 5.959371 3.843692 6.111039 4.205486 1.342028 22 C 1.711999 6.008905 10.154259 5.140559 5.872923 23 C 7.497773 3.590287 1.341042 4.994392 5.001201 24 C 3.979136 7.641463 11.141178 5.200958 6.618807 25 C 7.072914 5.395922 6.623945 4.017275 2.090252 26 C 4.702432 8.717195 12.437716 6.551444 7.703866 27 C 4.977164 8.087456 11.095535 4.948532 6.753676 28 C 6.077530 9.996659 13.545173 7.479564 8.732932 29 C 6.294673 9.450584 12.318246 6.117531 7.903771 30 C 6.767082 10.331820 13.496293 7.297491 8.827146 31 C 8.191656 11.723317 14.757309 8.524145 10.067377 32 H 2.767174 2.330600 6.076446 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416381 2.313887 6.347248 3.356053 2.059650 35 H 4.384927 4.944290 6.934448 2.537802 5.198535 36 H 4.784365 3.888796 5.444043 3.110442 5.176051 37 H 3.821346 4.585815 7.064994 3.851770 5.940621 38 H 5.208332 4.606878 6.390251 0.977354 2.436900 39 H 6.469732 4.494320 4.497749 2.325147 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229010 41 H 8.360956 5.195102 2.599133 4.755742 5.453937 42 H 5.866893 3.475088 6.139304 4.881647 2.131621 43 H 2.446120 6.819315 11.113509 6.186134 6.699471 44 H 8.006081 6.396804 7.120190 4.610775 3.131544 45 H 4.433167 8.677555 12.667174 7.033009 7.910396 46 H 4.909701 7.483643 10.182676 4.049388 6.146669 47 H 6.775564 10.845068 14.532600 8.508738 9.613661 48 H 7.118543 9.938492 12.445934 6.288327 8.242855 6 7 8 9 10 6 N 0.000000 7 N 5.089109 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717271 12.703946 0.000000 10 C 3.235762 2.974539 4.501496 10.398837 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587868 2.428953 3.609079 10.453280 1.547259 13 C 4.676125 3.424840 4.416670 11.841371 1.535096 14 C 3.026078 5.383557 7.029980 10.099530 2.553912 15 C 1.299024 4.887170 6.495371 8.873520 2.558837 16 C 5.525190 4.317742 4.702916 12.939642 2.577686 17 C 5.504703 3.703665 4.731844 12.236856 2.548754 18 C 1.377609 5.989354 7.754173 6.865816 4.444595 19 C 6.855670 5.240288 5.255600 14.236374 3.867901 20 C 6.839787 4.733214 5.278857 13.589985 3.844840 21 C 6.058015 2.198941 1.324467 12.296023 3.606674 22 C 2.315168 6.471077 7.940671 7.774630 4.816461 23 C 7.399788 5.388326 5.502383 14.509187 4.332998 24 C 2.454815 6.710210 8.605059 5.395752 5.557418 25 C 6.398056 1.323694 1.353544 11.752179 4.127460 26 C 3.746092 7.844264 9.621071 4.833157 6.830099 27 C 2.830747 6.577589 8.655475 4.833741 5.641663 28 C 4.880647 8.714329 10.557666 3.511186 7.934386 29 C 4.216400 7.588737 9.681990 3.511445 6.933095 30 C 5.073935 8.604466 10.590377 2.591977 7.984434 31 C 6.468496 9.740350 11.731562 1.163402 9.303316 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968558 2.734477 4.159905 9.480724 2.160943 34 H 4.072878 3.303541 3.919839 11.137320 2.194399 35 H 2.799423 5.293259 7.178470 9.319609 2.833946 36 H 4.064480 5.510465 6.986894 11.066663 2.768327 37 H 3.257140 6.387247 7.988575 10.134784 3.502390 38 H 3.792950 1.917717 4.052222 9.744492 1.934181 39 H 5.279602 3.545942 4.959971 11.538153 2.710545 40 H 7.586468 6.078222 5.814304 15.074075 4.730549 41 H 7.581753 5.306501 5.862128 14.000327 4.714281 42 H 6.411567 3.228129 2.153177 12.902098 4.016855 43 H 3.359286 7.332858 8.684282 7.746507 5.836391 44 H 7.099372 2.103221 2.150446 11.912062 4.961052 45 H 4.111187 8.215475 9.827833 5.633539 7.108110 46 H 2.449407 5.889170 8.048948 5.652403 4.881292 47 H 5.847216 9.637175 11.398220 3.494347 8.904604 48 H 4.844644 7.766247 9.923127 3.495020 7.271940 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815312 4.491011 17 C 3.574663 3.638369 1.397083 3.634857 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585992 6.197327 4.757814 2.438784 23 C 5.074083 5.089171 2.798010 5.178730 6.532364 24 C 4.942830 5.583223 7.054539 5.333741 3.585139 25 C 5.644438 3.478967 4.239376 6.575078 6.147333 26 C 6.174327 6.689073 8.337983 6.625894 4.732209 27 C 5.223853 5.876639 7.086710 5.359244 4.123781 28 C 7.366349 7.826504 9.445896 7.698000 5.979922 29 C 6.586738 7.141861 8.356904 6.633956 5.509478 30 C 7.548960 8.030051 9.459903 7.706661 6.310243 31 C 8.923372 9.354433 10.760415 9.011868 7.720624 32 H 1.094149 2.815037 2.634625 2.149615 2.107375 33 H 2.795885 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828877 4.236819 3.133518 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239838 2.696376 1.092975 3.443047 37 H 2.164171 4.703084 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733058 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653875 4.951694 40 H 5.147927 5.092844 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034010 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465543 7.199422 5.796775 3.498558 44 H 6.490816 4.462014 5.036968 7.289490 6.982585 45 H 6.362579 6.835658 8.595072 6.947597 4.863984 46 H 4.570929 5.313057 6.256339 4.578573 3.716678 47 H 8.305854 8.711111 10.422616 8.681142 6.876337 48 H 7.049107 7.595998 8.616049 6.950661 6.139658 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781934 4.309093 6.827698 4.543818 4.997726 22 C 6.662661 7.301190 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809786 1.470284 9.276030 9.177972 25 C 4.912267 4.342228 7.250698 5.585233 5.076677 26 C 9.127131 9.158304 2.511244 10.494081 10.524979 27 C 8.141443 7.607248 2.482764 9.440194 8.975476 28 C 10.326672 10.156572 3.780618 11.685545 11.535630 29 C 9.462912 8.776605 3.762793 10.744862 10.134656 30 C 10.483255 9.991351 4.273867 11.805502 11.364386 31 C 11.829935 11.210472 5.702423 13.137656 12.573661 32 H 2.737814 3.858764 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893267 4.122094 4.798443 4.169409 5.116615 35 H 4.551062 3.846273 4.098307 5.569251 4.994398 36 H 3.348162 3.009695 5.347768 4.130160 3.848998 37 H 4.528226 4.636795 4.296986 5.490218 5.579936 38 H 4.022991 2.899960 4.938810 5.077769 4.220674 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715129 4.803160 7.102592 4.405541 5.371464 43 H 7.581445 8.341011 2.220576 8.923360 9.593656 44 H 5.798573 4.892431 7.953259 6.368207 5.533490 45 H 9.240323 9.540974 2.745890 10.611600 10.883456 46 H 7.391814 6.661240 2.670875 8.643313 8.014896 47 H 11.250930 11.180281 4.655776 12.619520 12.558974 48 H 9.811087 8.868352 4.630101 11.037160 10.191598 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078014 8.854794 0.000000 24 C 7.823425 2.538618 9.812043 0.000000 25 C 2.090996 7.662947 5.632885 7.946845 0.000000 26 C 8.830235 3.025627 11.106180 1.403779 9.024792 27 C 8.032878 3.778118 9.783951 1.403216 7.807827 28 C 9.876301 4.409610 12.213750 2.425955 9.857734 29 C 9.167451 4.960032 11.019386 2.426837 8.751976 30 C 10.034474 5.219198 12.180156 2.803776 9.737860 31 C 11.263333 6.624126 13.451900 4.232350 10.817669 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824892 6.132038 4.663791 3.871284 34 H 2.646806 4.614906 5.108098 6.065306 4.137732 35 H 6.410598 4.871282 5.727702 4.901452 6.527717 36 H 6.153625 5.781509 4.316249 6.398547 6.582296 37 H 7.009709 4.634064 5.932965 5.355653 7.593195 38 H 3.677151 5.671170 5.124530 5.635076 3.138959 39 H 4.687799 7.285974 3.372928 7.434841 4.276839 40 H 5.058135 8.515189 2.162733 9.989964 6.336335 41 H 5.779371 9.439990 2.145523 9.850650 5.539567 42 H 1.081145 6.945164 5.175754 8.213062 3.150613 43 H 7.614998 1.080595 9.826186 2.948846 8.471492 44 H 3.136743 8.480608 6.223370 8.508405 1.081491 45 H 8.948811 2.727887 11.342878 2.165832 9.369421 46 H 7.466753 4.044492 8.888301 2.147339 7.141240 47 H 10.706371 5.068262 13.198811 3.408811 10.746595 48 H 9.522112 5.902193 11.179466 3.409985 8.886824 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520828 8.394508 33 H 5.708996 5.019936 6.821921 6.254599 7.062824 34 H 7.066308 6.557763 8.293668 7.863610 8.651898 35 H 6.254999 4.669764 7.192703 5.859573 7.028234 36 H 7.706565 6.350931 8.763830 7.593388 8.719442 37 H 6.541216 5.516445 7.632891 6.771298 7.738044 38 H 6.935119 5.328775 7.797747 6.404073 7.570803 39 H 8.812848 7.053871 9.703377 8.130895 9.404703 40 H 11.149481 10.261833 12.389681 11.593946 12.599084 41 H 11.223920 9.516648 12.161604 10.598266 11.881844 42 H 9.152582 8.580215 10.278445 9.770500 10.565498 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583785 8.221599 10.304605 9.045259 10.061255 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382596 3.251913 0.000000 34 H 10.015064 2.606381 1.778881 0.000000 35 H 8.269183 3.059450 4.266260 4.749375 0.000000 36 H 9.998156 2.496839 4.716690 4.527047 1.776031 37 H 9.045689 2.473871 4.854809 4.877635 1.774132 38 H 8.740660 4.034337 2.600976 3.460925 3.492643 39 H 10.555179 4.319271 4.530193 4.581162 3.546191 40 H 13.957920 4.494148 6.149626 4.650797 6.438283 41 H 13.028273 5.806232 6.602098 6.116078 5.556460 42 H 11.840181 4.914937 3.580346 2.546722 6.846333 43 H 6.635010 5.143130 4.667248 5.397760 5.926851 44 H 11.044508 6.969114 4.766332 5.189953 7.122256 45 H 4.580836 6.844877 5.868255 7.052301 6.736076 46 H 4.596569 5.573801 4.582443 6.085461 3.783586 47 H 2.676179 8.956407 7.685785 9.113593 8.221466 48 H 2.676178 8.048917 6.775420 8.409892 6.060285 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412163 0.000000 40 H 4.931371 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768562 2.498569 4.300573 42 H 6.420187 7.187039 4.508454 5.357789 4.701600 43 H 6.815406 5.592375 6.667629 8.347281 9.354830 44 H 7.266327 8.338926 3.662992 4.661166 7.154560 45 H 8.031596 6.781831 7.433634 9.307542 11.178271 46 H 5.501251 4.870121 4.465369 6.052590 9.516708 47 H 9.757918 8.562267 8.810764 10.753822 13.285716 48 H 7.826640 7.162420 6.520285 8.117470 11.943691 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807183 4.167815 9.291422 0.000000 45 H 11.654929 9.148994 2.249729 10.010156 0.000000 46 H 8.508143 8.074627 4.798811 7.531790 4.298448 47 H 13.207331 11.061449 4.700636 11.199019 2.451514 48 H 10.550412 10.211816 6.348173 9.065298 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741247 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113362157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3529 232. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000497 -0.000003156 -0.000002092 2 9 0.000000323 -0.000002325 -0.000000781 3 9 -0.000000143 0.000001425 -0.000000203 4 8 -0.000000178 0.000001487 0.000000637 5 7 0.000000061 -0.000001213 0.000002976 6 7 -0.000000006 -0.000000218 -0.000001415 7 7 -0.000000141 0.000000386 0.000003747 8 7 0.000000054 -0.000001124 0.000005173 9 7 -0.000000274 0.000002439 -0.000000030 10 6 0.000000001 0.000000145 0.000000012 11 6 0.000000172 -0.000000424 -0.000001621 12 6 0.000000126 -0.000001340 0.000001281 13 6 -0.000000087 0.000000392 0.000000093 14 6 -0.000000019 0.000001098 -0.000002861 15 6 0.000000153 -0.000001036 -0.000001697 16 6 0.000000127 -0.000000757 -0.000000447 17 6 -0.000000295 0.000001985 0.000000298 18 6 0.000000245 -0.000001237 -0.000001404 19 6 0.000000103 -0.000000483 -0.000000468 20 6 -0.000000243 0.000002353 0.000000270 21 6 0.000000008 -0.000001724 0.000003769 22 6 0.000000376 -0.000002793 -0.000001832 23 6 -0.000000200 0.000001065 -0.000000159 24 6 0.000000098 -0.000000445 -0.000001183 25 6 -0.000000421 0.000000322 0.000005239 26 6 0.000000248 -0.000001350 -0.000001262 27 6 -0.000000138 0.000001223 -0.000000737 28 6 0.000000143 -0.000000606 -0.000001042 29 6 -0.000000179 0.000002005 -0.000000443 30 6 -0.000000107 0.000001043 -0.000000539 31 6 -0.000000235 0.000001813 -0.000000263 32 1 0.000000227 -0.000001344 -0.000002131 33 1 0.000000156 -0.000001509 0.000001436 34 1 0.000000272 -0.000002513 0.000000855 35 1 -0.000000157 0.000002072 -0.000002439 36 1 -0.000000081 0.000001578 -0.000002913 37 1 0.000000070 0.000000719 -0.000004095 38 1 -0.000000267 0.000001513 0.000001860 39 1 -0.000000375 0.000002944 0.000000664 40 1 0.000000196 -0.000001454 -0.000000826 41 1 -0.000000459 0.000003563 0.000000541 42 1 0.000000238 -0.000003069 0.000003457 43 1 0.000000537 -0.000003810 -0.000002036 44 1 -0.000000354 0.000001154 0.000006100 45 1 0.000000359 -0.000002661 -0.000001625 46 1 -0.000000234 0.000001932 -0.000000648 47 1 0.000000192 -0.000001339 -0.000001115 48 1 -0.000000387 0.000003271 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.18D-11 DEPred=-2.13D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.04875243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69108 0.30892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 0.00000 0.00000 2.69962 A1 1.56318 0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 -0.00000 -0.00000 1.92015 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 A44 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A45 1.99993 -0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07769 A47 2.20557 0.00000 0.00000 0.00000 0.00000 2.20557 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07393 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0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.469630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714659 2.562758 2 9 0 -3.569176 -1.142516 1.732023 3 9 0 -7.010378 -1.112136 -1.438041 4 8 0 -0.873535 0.290064 -1.258576 5 7 0 -2.130558 2.040722 0.730552 6 7 0 1.550235 -1.017781 0.229941 7 7 0 -1.823203 2.743066 -0.382387 8 7 0 -3.484587 3.761604 0.750841 9 7 0 8.660757 0.930109 -1.670612 10 6 0 -1.561271 -0.209893 -0.138841 11 6 0 -0.886741 -1.562346 0.256225 12 6 0 -1.438031 0.801600 1.025505 13 6 0 -3.038199 -0.457643 -0.476215 14 6 0 -0.805335 -2.513833 -0.940641 15 6 0 0.478390 -1.383426 0.866271 16 6 0 -3.968977 -0.907372 0.461943 17 6 0 -3.519361 -0.242650 -1.770085 18 6 0 2.652132 -0.968641 1.055299 19 6 0 -5.304182 -1.134733 0.170911 20 6 0 -4.851016 -0.456750 -2.113541 21 6 0 -3.121980 2.659729 1.390061 22 6 0 2.404190 -1.316166 2.361075 23 6 0 -5.722441 -0.899766 -1.130614 24 6 0 3.948817 -0.565555 0.491504 25 6 0 -2.665502 3.762675 -0.326739 26 6 0 5.113885 -0.523067 1.273429 27 6 0 4.033628 -0.211652 -0.863698 28 6 0 6.325800 -0.139685 0.723536 29 6 0 5.240598 0.173362 -1.425483 30 6 0 6.396681 0.211791 -0.633152 31 6 0 7.644519 0.607680 -1.204992 32 1 0 -1.527090 -2.012023 1.021016 33 1 0 -0.380022 1.026586 1.182312 34 1 0 -1.859195 0.401372 1.947539 35 1 0 -0.152172 -2.100692 -1.710645 36 1 0 -1.796857 -2.678080 -1.370175 37 1 0 -0.403982 -3.479847 -0.623417 38 1 0 -1.072146 1.245341 -1.315323 39 1 0 -2.815608 0.095429 -2.522215 40 1 0 -5.989093 -1.482412 0.935018 41 1 0 -5.210901 -0.286361 -3.121927 42 1 0 -3.535387 2.283101 2.315329 43 1 0 3.087302 -1.361154 3.197148 44 1 0 -2.679787 4.528955 -1.089781 45 1 0 5.081115 -0.792665 2.323757 46 1 0 3.135077 -0.242918 -1.469311 47 1 0 7.219527 -0.111048 1.337595 48 1 0 5.294178 0.445100 -2.474399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611092 4.273458 6.297556 0.000000 5 N 5.076020 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336682 8.722108 3.130624 4.811787 7 N 5.930781 4.755722 6.548570 2.772507 1.351440 8 N 7.156586 5.002025 6.401230 4.786119 2.189804 9 N 9.352698 12.862541 15.805358 9.564631 11.110875 10 C 3.861574 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672689 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420109 2.919233 14 C 3.916139 4.081968 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023780 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259424 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260419 9.980051 4.400986 5.660022 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959375 3.843695 6.111036 4.205484 1.342028 22 C 1.711999 6.008907 10.154260 5.140557 5.872924 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641464 11.141177 5.200956 6.618808 25 C 7.072914 5.395926 6.623951 4.017274 2.090252 26 C 4.702433 8.717199 12.437717 6.551445 7.703875 27 C 4.977163 8.087453 11.095531 4.948525 6.753667 28 C 6.077530 9.996663 13.545173 7.479564 8.732939 29 C 6.294673 9.450581 12.318241 6.117524 7.903763 30 C 6.767082 10.331820 13.496291 7.297488 8.827145 31 C 8.191656 11.723318 14.757306 8.524142 10.067376 32 H 2.767174 2.330598 6.076447 3.305038 4.107710 33 H 3.271138 3.895881 7.443252 2.596912 2.072905 34 H 3.416385 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944287 6.934446 2.537803 5.198535 36 H 4.784365 3.888792 5.444041 3.110444 5.176051 37 H 3.821345 4.585811 7.064993 3.851771 5.940621 38 H 5.208330 4.606878 6.390254 0.977354 2.436898 39 H 6.469733 4.494320 4.497749 2.325148 3.851487 40 H 6.938209 2.570359 2.609892 5.841444 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866899 3.475088 6.139298 4.881644 2.131621 43 H 2.446120 6.819318 11.113511 6.186132 6.699472 44 H 8.006080 6.396809 7.120198 4.610774 3.131544 45 H 4.433168 8.677562 12.667177 7.033013 7.910412 46 H 4.909700 7.483637 10.182670 4.049376 6.146651 47 H 6.775565 10.845073 14.532602 8.508739 9.613673 48 H 7.118542 9.938488 12.445927 6.288318 8.242841 6 7 8 9 10 6 N 0.000000 7 N 5.089106 0.000000 8 N 6.961558 2.254290 0.000000 9 N 7.613534 10.717265 12.703944 0.000000 10 C 3.235762 2.974540 4.501496 10.398836 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587869 2.428952 3.609079 10.453281 1.547258 13 C 4.676125 3.424844 4.416669 11.841369 1.535096 14 C 3.026078 5.383558 7.029980 10.099529 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525189 4.317747 4.702918 12.939641 2.577686 17 C 5.504702 3.703668 4.731842 12.236852 2.548755 18 C 1.377609 5.989352 7.754174 6.865816 4.444595 19 C 6.855669 5.240294 5.255602 14.236373 3.867901 20 C 6.839786 4.733219 5.278855 13.589981 3.844841 21 C 6.058016 2.198941 1.324467 12.296024 3.606673 22 C 2.315168 6.471074 7.940673 7.774630 4.816461 23 C 7.399787 5.388332 5.502384 14.509184 4.332998 24 C 2.454815 6.710207 8.605059 5.395752 5.557418 25 C 6.398054 1.323694 1.353544 11.752173 4.127460 26 C 3.746092 7.844268 9.621082 4.833157 6.830101 27 C 2.830747 6.577575 8.655464 4.833741 5.641659 28 C 4.880646 8.714332 10.557675 3.511186 7.934388 29 C 4.216399 7.588723 9.681979 3.511445 6.933091 30 C 5.073935 8.604460 10.590376 2.591977 7.984432 31 C 6.468496 9.740344 11.731560 1.163402 9.303314 32 H 3.329301 4.966699 6.102422 10.940440 2.143387 33 H 2.968559 2.734476 4.159905 9.480726 2.160943 34 H 4.072880 3.303541 3.919839 11.137323 2.194398 35 H 2.799422 5.293260 7.178469 9.319607 2.833946 36 H 4.064480 5.510467 6.986893 11.066661 2.768327 37 H 3.257140 6.387248 7.988574 10.134783 3.502390 38 H 3.792947 1.917717 4.052219 9.744487 1.934181 39 H 5.279601 3.545943 4.959967 11.538148 2.710545 40 H 7.586468 6.078228 5.814307 15.074073 4.730549 41 H 7.581752 5.306506 5.862125 14.000322 4.714281 42 H 6.411569 3.228129 2.153178 12.902103 4.016853 43 H 3.359285 7.332855 8.684285 7.746507 5.836391 44 H 7.099369 2.103221 2.150446 11.912053 4.961053 45 H 4.111186 8.215487 9.827852 5.633539 7.108115 46 H 2.449407 5.889146 8.048926 5.652403 4.881283 47 H 5.847215 9.637182 11.398235 3.494347 8.904608 48 H 4.844644 7.766226 9.923108 3.495020 7.271933 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574664 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456913 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834986 5.829538 20 C 4.749064 4.804739 2.442773 4.687731 6.175805 21 C 4.909969 2.534015 3.634283 6.129011 5.439129 22 C 3.914234 4.585994 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583225 7.054539 5.333740 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689081 8.337986 6.625890 4.732209 27 C 5.223852 5.876633 7.086705 5.359246 4.123780 28 C 7.366349 7.826511 9.445898 7.697997 5.979922 29 C 6.586737 7.141856 8.356899 6.633957 5.509478 30 C 7.548960 8.030052 9.459902 7.706660 6.310242 31 C 8.923371 9.354434 10.760413 9.011867 7.720624 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542962 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766759 3.870751 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608323 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943550 6.408206 5.626153 43 H 4.947982 5.465545 7.199424 5.796775 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362579 6.835671 8.595077 6.947590 4.863984 46 H 4.570928 5.313044 6.256331 4.578579 3.716677 47 H 8.305854 8.711121 10.422619 8.681137 6.876338 48 H 7.049106 7.595989 8.616042 6.950665 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309089 6.827701 4.543817 4.997723 22 C 6.662662 7.301191 1.373789 8.015531 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925223 7.809785 1.470284 9.276030 9.177971 25 C 4.912271 4.342229 7.250697 5.585239 5.076680 26 C 9.127134 9.158305 2.511244 10.494084 10.524980 27 C 8.141439 7.607243 2.482764 9.440190 8.975470 28 C 10.326674 10.156572 3.780619 11.685547 11.535630 29 C 9.462908 8.776600 3.762793 10.744858 10.134650 30 C 10.483254 9.991348 4.273867 11.805501 11.364382 31 C 11.829933 11.210469 5.702423 13.137654 12.573657 32 H 2.737814 3.858766 4.307634 3.969728 4.826262 33 H 4.140015 4.492556 3.631944 5.471890 5.749149 34 H 2.893266 4.122092 4.798447 4.169408 5.116613 35 H 4.551060 3.846273 4.098306 5.569249 4.994397 36 H 3.348159 3.009696 5.347767 4.130157 3.848998 37 H 4.528224 4.636796 4.296985 5.490216 5.579937 38 H 4.022993 2.899963 4.938807 5.077772 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715126 4.803154 7.102597 4.405536 5.371456 43 H 7.581447 8.341011 2.220576 8.923362 9.593657 44 H 5.798579 4.892435 7.953256 6.368215 5.533496 45 H 9.240329 9.540978 2.745890 10.611605 10.883459 46 H 7.391807 6.661232 2.670874 8.643306 8.014888 47 H 11.250934 11.180282 4.655777 12.619523 12.558975 48 H 9.811081 8.868344 4.630101 11.037154 10.191590 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078012 8.854796 0.000000 24 C 7.823428 2.538618 9.812042 0.000000 25 C 2.090996 7.662946 5.632890 7.946842 0.000000 26 C 8.830247 3.025627 11.106182 1.403779 9.024798 27 C 8.032870 3.778118 9.783947 1.403216 7.807813 28 C 9.876312 4.409610 12.213751 2.425955 9.857738 29 C 9.167444 4.960032 11.019381 2.426837 8.751961 30 C 10.034476 5.219198 12.180154 2.803776 9.737855 31 C 11.263335 6.624126 13.451897 4.232351 10.817663 32 H 4.950266 4.211287 4.844336 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663794 3.871283 34 H 2.646806 4.614911 5.108097 6.065310 4.137732 35 H 6.410597 4.871280 5.727700 4.901450 6.527717 36 H 6.153622 5.781509 4.316248 6.398545 6.582297 37 H 7.009708 4.634063 5.932964 5.355652 7.593195 38 H 3.677148 5.671167 5.124533 5.635072 3.138957 39 H 4.687794 7.285973 3.372928 7.434839 4.276838 40 H 5.058135 8.515191 2.162733 9.989964 6.336342 41 H 5.779366 9.439990 2.145523 9.850648 5.539569 42 H 1.081145 6.945171 5.175748 8.213068 3.150613 43 H 7.615002 1.080595 9.826188 2.948846 8.471491 44 H 3.136743 8.480605 6.223377 8.508400 1.081491 45 H 8.948832 2.727888 11.342882 2.165832 9.369436 46 H 7.466735 4.044492 8.888294 2.147339 7.141215 47 H 10.706387 5.068263 13.198813 3.408811 10.746605 48 H 9.522098 5.902193 11.179459 3.409985 8.886802 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141259 8.078492 7.520828 8.394508 33 H 5.709005 5.019930 6.821929 6.254595 7.062826 34 H 7.066318 6.557760 8.293677 7.863607 8.651901 35 H 6.254994 4.669766 7.192699 5.859574 7.028232 36 H 7.706561 6.350933 8.763826 7.593389 8.719440 37 H 6.541210 5.516450 7.632886 6.771302 7.738044 38 H 6.935120 5.328764 7.797747 6.404062 7.570797 39 H 8.812849 7.053864 9.703377 8.130888 9.404699 40 H 11.149484 10.261830 12.389683 11.593943 12.599083 41 H 11.223920 9.516643 12.161603 10.598259 11.881840 42 H 9.152598 8.580210 10.278459 9.770496 10.565503 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583789 8.221582 10.304607 9.045241 10.061247 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382598 3.251911 0.000000 34 H 10.015068 2.606380 1.778881 0.000000 35 H 8.269181 3.059450 4.266261 4.749375 0.000000 36 H 9.998154 2.496839 4.716690 4.527046 1.776031 37 H 9.045688 2.473871 4.854809 4.877635 1.774132 38 H 8.740654 4.034336 2.600975 3.460924 3.492644 39 H 10.555175 4.319273 4.530193 4.581160 3.546192 40 H 13.957919 4.494147 6.149626 4.650796 6.438280 41 H 13.028268 5.806234 6.602098 6.116077 5.556460 42 H 11.840186 4.914936 3.580348 2.546722 6.846331 43 H 6.635010 5.143131 4.667248 5.397764 5.926850 44 H 11.044499 6.969115 4.766331 5.189954 7.122256 45 H 4.580837 6.844877 5.868270 7.052317 6.736069 46 H 4.596569 5.573801 4.582430 6.085452 3.783592 47 H 2.676179 8.956407 7.685796 9.113605 8.221460 48 H 2.676178 8.048917 6.775411 8.409886 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171340 4.712109 2.412166 0.000000 40 H 4.931367 6.132857 6.056487 4.951066 0.000000 41 H 4.521576 6.288670 4.768566 2.498569 4.300572 42 H 6.420183 7.187037 4.508452 5.357782 4.701597 43 H 6.815406 5.592374 6.667625 8.347281 9.354833 44 H 7.266330 8.338927 3.662991 4.661167 7.154569 45 H 8.031590 6.781820 7.433640 9.307544 11.178276 46 H 5.501256 4.870132 4.465350 6.052580 9.516702 47 H 9.757913 8.562259 8.810767 10.753822 13.285720 48 H 7.826643 7.162428 6.520270 8.117461 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485517 7.610402 0.000000 44 H 5.807188 4.167815 9.291419 0.000000 45 H 11.654931 9.149018 2.249730 10.010169 0.000000 46 H 8.508135 8.074612 4.798810 7.531763 4.298448 47 H 13.207332 11.061469 4.700637 11.199026 2.451514 48 H 10.550403 10.211805 6.348173 9.065272 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113378079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3502 810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003138 -0.000002107 2 9 0.000000301 -0.000002318 -0.000000765 3 9 -0.000000171 0.000001410 -0.000000215 4 8 -0.000000218 0.000001480 0.000000586 5 7 0.000000016 -0.000000971 0.000002895 6 7 0.000000077 -0.000000237 -0.000001361 7 7 -0.000000213 0.000000324 0.000003776 8 7 -0.000000086 -0.000001081 0.000005246 9 7 -0.000000251 0.000002453 -0.000000043 10 6 -0.000000011 0.000000056 0.000000113 11 6 0.000000100 -0.000000373 -0.000001668 12 6 0.000000089 -0.000001344 0.000001332 13 6 -0.000000047 0.000000420 -0.000000018 14 6 -0.000000022 0.000001093 -0.000002852 15 6 0.000000202 -0.000001079 -0.000001663 16 6 0.000000121 -0.000000787 -0.000000395 17 6 -0.000000242 0.000001983 0.000000351 18 6 0.000000183 -0.000001187 -0.000001471 19 6 0.000000070 -0.000000484 -0.000000497 20 6 -0.000000295 0.000002345 0.000000270 21 6 0.000000110 -0.000001929 0.000003887 22 6 0.000000420 -0.000002828 -0.000001854 23 6 -0.000000111 0.000001107 -0.000000137 24 6 0.000000093 -0.000000442 -0.000001167 25 6 -0.000000194 0.000000229 0.000005137 26 6 0.000000254 -0.000001341 -0.000001281 27 6 -0.000000092 0.000001236 -0.000000772 28 6 0.000000132 -0.000000580 -0.000001110 29 6 -0.000000121 0.000001974 -0.000000393 30 6 -0.000000040 0.000001077 -0.000000600 31 6 -0.000000435 0.000001743 -0.000000168 32 1 0.000000249 -0.000001352 -0.000002136 33 1 0.000000120 -0.000001494 0.000001433 34 1 0.000000270 -0.000002502 0.000000888 35 1 -0.000000155 0.000002071 -0.000002448 36 1 -0.000000080 0.000001574 -0.000002912 37 1 0.000000070 0.000000723 -0.000004105 38 1 -0.000000250 0.000001553 0.000001780 39 1 -0.000000378 0.000002942 0.000000645 40 1 0.000000207 -0.000001455 -0.000000817 41 1 -0.000000448 0.000003567 0.000000535 42 1 0.000000232 -0.000003030 0.000003455 43 1 0.000000544 -0.000003810 -0.000002010 44 1 -0.000000382 0.000001188 0.000006079 45 1 0.000000369 -0.000002641 -0.000001600 46 1 -0.000000212 0.000001922 -0.000000652 47 1 0.000000176 -0.000001326 -0.000001086 48 1 -0.000000403 0.000003253 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 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 0.000000021 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= 6.64D-11 DEPred=-3.47D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.28012842D-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: 0.67382 0.32618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 0.00000 -0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 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3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.121360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714669 2.562754 2 9 0 -3.569174 -1.142511 1.732025 3 9 0 -7.010381 -1.112130 -1.438033 4 8 0 -0.873536 0.290060 -1.258580 5 7 0 -2.130553 2.040721 0.730550 6 7 0 1.550234 -1.017783 0.229940 7 7 0 -1.823202 2.743063 -0.382393 8 7 0 -3.484578 3.761606 0.750842 9 7 0 8.660755 0.930121 -1.670605 10 6 0 -1.561270 -0.209895 -0.138844 11 6 0 -0.886742 -1.562349 0.256222 12 6 0 -1.438027 0.801599 1.025502 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805337 -2.513836 -0.940645 15 6 0 0.478389 -1.383431 0.866268 16 6 0 -3.968976 -0.907370 0.461945 17 6 0 -3.519363 -0.242652 -1.770085 18 6 0 2.652130 -0.968645 1.055298 19 6 0 -5.304183 -1.134728 0.170915 20 6 0 -4.851019 -0.456749 -2.113538 21 6 0 -3.121971 2.659732 1.390062 22 6 0 2.404189 -1.316174 2.361072 23 6 0 -5.722443 -0.899762 -1.130609 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665498 3.762673 -0.326742 26 6 0 5.113882 -0.523063 1.273432 27 6 0 4.033628 -0.211655 -0.863698 28 6 0 6.325797 -0.139677 0.723540 29 6 0 5.240598 0.173362 -1.425481 30 6 0 6.396679 0.211797 -0.633148 31 6 0 7.644516 0.607689 -1.204986 32 1 0 -1.527091 -2.012025 1.021013 33 1 0 -0.380017 1.026583 1.182306 34 1 0 -1.859189 0.401372 1.947536 35 1 0 -0.152173 -2.100695 -1.710648 36 1 0 -1.796859 -2.678082 -1.370179 37 1 0 -0.403986 -3.479851 -0.623420 38 1 0 -1.072148 1.245336 -1.315329 39 1 0 -2.815610 0.095424 -2.522217 40 1 0 -5.989094 -1.482404 0.935024 41 1 0 -5.210905 -0.286362 -3.121924 42 1 0 -3.535374 2.283106 2.315333 43 1 0 3.087301 -1.361165 3.197146 44 1 0 -2.679785 4.528952 -1.089785 45 1 0 5.081111 -0.792658 2.323760 46 1 0 3.135078 -0.242924 -1.469313 47 1 0 7.219522 -0.111036 1.337601 48 1 0 5.294178 0.445099 -2.474397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076023 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130624 4.811783 7 N 5.930786 4.755719 6.548566 2.772507 1.351440 8 N 7.156588 5.002024 6.401232 4.786121 2.189804 9 N 9.352697 12.862537 15.805359 9.564629 11.110864 10 C 3.861575 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672691 2.969937 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081971 6.380811 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023781 4.306949 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538004 6.260417 9.980051 4.400988 5.660018 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661236 21 C 5.959376 3.843694 6.111040 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140560 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641461 11.141178 5.200956 6.618802 25 C 7.072918 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717195 12.437716 6.551444 7.703866 27 C 4.977163 8.087451 11.095533 4.948526 6.753662 28 C 6.077530 9.996658 13.545173 7.479564 8.732929 29 C 6.294673 9.450579 12.318244 6.117524 7.903756 30 C 6.767082 10.331816 13.496292 7.297487 8.827136 31 C 8.191656 11.723314 14.757307 8.524140 10.067366 32 H 2.767174 2.330600 6.076445 3.305038 4.107711 33 H 3.271143 3.895881 7.443252 2.596912 2.072905 34 H 3.416385 2.313886 6.347248 3.356052 2.059650 35 H 4.384925 4.944290 6.934450 2.537802 5.198535 36 H 4.784364 3.888797 5.444044 3.110441 5.176051 37 H 3.821343 4.585814 7.064995 3.851770 5.940621 38 H 5.208335 4.606878 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851489 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866898 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819315 11.113510 6.186136 6.699472 44 H 8.006085 6.396806 7.120193 4.610774 3.131544 45 H 4.433168 8.677557 12.667176 7.033012 7.910402 46 H 4.909701 7.483636 10.182673 4.049378 6.146649 47 H 6.775565 10.845067 14.532601 8.508738 9.613661 48 H 7.118542 9.938486 12.445931 6.288318 8.242835 6 7 8 9 10 6 N 0.000000 7 N 5.089105 0.000000 8 N 6.961554 2.254290 0.000000 9 N 7.613534 10.717257 12.703929 0.000000 10 C 3.235760 2.974539 4.501497 10.398833 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587865 2.428952 3.609079 10.453272 1.547258 13 C 4.676124 3.424841 4.416671 11.841368 1.535096 14 C 3.026079 5.383556 7.029981 10.099533 2.553912 15 C 1.299024 4.887170 6.495370 8.873520 2.558837 16 C 5.525188 4.317744 4.702918 12.939639 2.577686 17 C 5.504702 3.703666 4.731846 12.236853 2.548755 18 C 1.377609 5.989351 7.754170 6.865816 4.444595 19 C 6.855669 5.240290 5.255603 14.236371 3.867901 20 C 6.839787 4.733216 5.278859 13.589982 3.844840 21 C 6.058011 2.198941 1.324467 12.296010 3.606674 22 C 2.315168 6.471077 7.940672 7.774630 4.816462 23 C 7.399788 5.388328 5.502386 14.509185 4.332998 24 C 2.454815 6.710204 8.605052 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752163 4.127460 26 C 3.746092 7.844263 9.621071 4.833156 6.830099 27 C 2.830747 6.577573 8.655458 4.833741 5.641658 28 C 4.880646 8.714325 10.557662 3.511186 7.934385 29 C 4.216400 7.588719 9.681971 3.511445 6.933089 30 C 5.073935 8.604454 10.590364 2.591977 7.984430 31 C 6.468496 9.740337 11.731547 1.163402 9.303312 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480715 2.160943 34 H 4.072875 3.303541 3.919839 11.137313 2.194398 35 H 2.799424 5.293259 7.178470 9.319611 2.833946 36 H 4.064481 5.510465 6.986895 11.066665 2.768327 37 H 3.257143 6.387247 7.988576 10.134790 3.502390 38 H 3.792947 1.917717 4.052221 9.744484 1.934181 39 H 5.279602 3.545942 4.959972 11.538150 2.710545 40 H 7.586467 6.078224 5.814306 15.074072 4.730549 41 H 7.581753 5.306503 5.862130 14.000325 4.714281 42 H 6.411563 3.228129 2.153178 12.902086 4.016855 43 H 3.359286 7.332860 8.684284 7.746507 5.836392 44 H 7.099367 2.103221 2.150446 11.912044 4.961052 45 H 4.111187 8.215481 9.827839 5.633539 7.108112 46 H 2.449407 5.889147 8.048925 5.652403 4.881283 47 H 5.847215 9.637174 11.398219 3.494347 8.904604 48 H 4.844644 7.766223 9.923102 3.495020 7.271932 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815312 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456909 5.914940 4.280827 2.221020 19 C 4.438910 4.407589 2.451918 4.834989 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074084 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583219 7.054538 5.333742 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689073 8.337984 6.625893 4.732209 27 C 5.223852 5.876628 7.086706 5.359248 4.123780 28 C 7.366349 7.826502 9.445896 7.698000 5.979922 29 C 6.586737 7.141850 8.356899 6.633960 5.509478 30 C 7.548960 8.030044 9.459901 7.706664 6.310242 31 C 8.923371 9.354425 10.760412 9.011870 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133518 35 H 2.167484 4.190853 3.542964 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608326 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626151 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982584 45 H 6.362579 6.835663 8.595074 6.947594 4.863984 46 H 4.570928 5.313042 6.256333 4.578580 3.716677 47 H 8.305854 8.711111 10.422616 8.681141 6.876337 48 H 7.049106 7.595984 8.616043 6.950667 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826214 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309093 6.827695 4.543819 4.997727 22 C 6.662661 7.301191 1.373789 8.015529 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177971 25 C 4.912269 4.342229 7.250695 5.585236 5.076679 26 C 9.127131 9.158305 2.511244 10.494081 10.524980 27 C 8.141439 7.607245 2.482764 9.440190 8.975473 28 C 10.326672 10.156572 3.780619 11.685544 11.535630 29 C 9.462907 8.776602 3.762793 10.744858 10.134652 30 C 10.483252 9.991349 4.273867 11.805500 11.364384 31 C 11.829931 11.210469 5.702423 13.137653 12.573658 32 H 2.737814 3.858764 4.307634 3.969728 4.826260 33 H 4.140015 4.492556 3.631939 5.471890 5.749149 34 H 2.893266 4.122093 4.798441 4.169408 5.116614 35 H 4.551063 3.846274 4.098307 5.569253 4.994399 36 H 3.348162 3.009695 5.347768 4.130161 3.848998 37 H 4.528226 4.636796 4.296987 5.490219 5.579937 38 H 4.022992 2.899961 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803160 7.102589 4.405542 5.371464 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798575 4.892434 7.953256 6.368210 5.533493 45 H 9.240325 9.540977 2.745890 10.611601 10.883458 46 H 7.391808 6.661235 2.670874 8.643308 8.014891 47 H 11.250930 11.180282 4.655777 12.619520 12.558974 48 H 9.811081 8.868346 4.630101 11.037155 10.191593 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823420 2.538618 9.812043 0.000000 25 C 2.090996 7.662948 5.632887 7.946838 0.000000 26 C 8.830235 3.025627 11.106180 1.403779 9.024791 27 C 8.032863 3.778118 9.783949 1.403216 7.807810 28 C 9.876298 4.409610 12.213750 2.425955 9.857729 29 C 9.167435 4.960032 11.019383 2.426837 8.751956 30 C 10.034464 5.219198 12.180154 2.803776 9.737847 31 C 11.263321 6.624126 13.451897 4.232350 10.817654 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198225 3.824893 6.132038 4.663786 3.871284 34 H 2.646806 4.614907 5.108097 6.065302 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153625 5.781509 4.316250 6.398547 6.582296 37 H 7.009709 4.634063 5.932966 5.355656 7.593195 38 H 3.677150 5.671171 5.124531 5.635073 3.138958 39 H 4.687799 7.285975 3.372928 7.434841 4.276840 40 H 5.058136 8.515189 2.162733 9.989963 6.336338 41 H 5.779372 9.439991 2.145523 9.850649 5.539569 42 H 1.081145 6.945165 5.175755 8.213057 3.150613 43 H 7.615000 1.080595 9.826187 2.948847 8.471494 44 H 3.136743 8.480608 6.223373 8.508398 1.081491 45 H 8.948818 2.727888 11.342880 2.165832 9.369427 46 H 7.466732 4.044492 8.888297 2.147339 7.141216 47 H 10.706371 5.068262 13.198811 3.408811 10.746595 48 H 9.522090 5.902193 11.179462 3.409985 8.886798 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141259 8.078492 7.520829 8.394509 33 H 5.708996 5.019923 6.821919 6.254586 7.062815 34 H 7.066308 6.557754 8.293666 7.863600 8.651892 35 H 6.254997 4.669768 7.192702 5.859577 7.028236 36 H 7.706564 6.350934 8.763829 7.593391 8.719443 37 H 6.541216 5.516453 7.632892 6.771306 7.738049 38 H 6.935119 5.328765 7.797745 6.404062 7.570796 39 H 8.812849 7.053867 9.703377 8.130891 9.404701 40 H 11.149481 10.261830 12.389680 11.593943 12.599081 41 H 11.223921 9.516646 12.161604 10.598263 11.881843 42 H 9.152583 8.580201 10.278442 9.770485 10.565488 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583783 8.221581 10.304599 9.045238 10.061240 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382587 3.251913 0.000000 34 H 10.015057 2.606381 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527047 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740652 4.034336 2.600976 3.460924 3.492643 39 H 10.555177 4.319271 4.530194 4.581161 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438284 41 H 13.028271 5.806232 6.602098 6.116078 5.556462 42 H 11.840169 4.914938 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667250 5.397761 5.926849 44 H 11.044491 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868260 7.052306 6.736073 46 H 4.596569 5.573801 4.582425 6.085448 3.783593 47 H 2.676179 8.956408 7.685785 9.113593 8.221463 48 H 2.676178 8.048917 6.775403 8.409879 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171337 4.712107 2.412165 0.000000 40 H 4.931373 6.132860 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420188 7.187039 4.508453 5.357788 4.701601 43 H 6.815406 5.592373 6.667630 8.347282 9.354830 44 H 7.266328 8.338926 3.662991 4.661167 7.154564 45 H 8.031593 6.781826 7.433638 9.307545 11.178272 46 H 5.501256 4.870133 4.465353 6.052584 9.516704 47 H 9.757916 8.562266 8.810764 10.753822 13.285716 48 H 7.826645 7.162431 6.520270 8.117464 11.943686 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807186 4.167815 9.291423 0.000000 45 H 11.654931 9.149001 2.249729 10.010162 0.000000 46 H 8.508139 8.074608 4.798811 7.531765 4.298448 47 H 13.207332 11.061450 4.700636 11.199017 2.451514 48 H 10.550408 10.211796 6.348173 9.065269 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114663189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 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 0.000000443 -0.000003145 -0.000002072 2 9 0.000000302 -0.000002326 -0.000000778 3 9 -0.000000173 0.000001407 -0.000000218 4 8 -0.000000216 0.000001498 0.000000620 5 7 0.000000039 -0.000000991 0.000002841 6 7 0.000000073 -0.000000243 -0.000001361 7 7 -0.000000217 0.000000335 0.000003869 8 7 -0.000000132 -0.000001047 0.000005235 9 7 -0.000000207 0.000002459 -0.000000065 10 6 -0.000000025 0.000000107 0.000000063 11 6 0.000000120 -0.000000398 -0.000001662 12 6 0.000000096 -0.000001294 0.000001314 13 6 -0.000000067 0.000000403 0.000000012 14 6 -0.000000026 0.000001094 -0.000002856 15 6 0.000000223 -0.000001051 -0.000001691 16 6 0.000000152 -0.000000768 -0.000000416 17 6 -0.000000248 0.000001986 0.000000352 18 6 0.000000165 -0.000001198 -0.000001496 19 6 0.000000079 -0.000000494 -0.000000479 20 6 -0.000000270 0.000002355 0.000000265 21 6 0.000000130 -0.000001969 0.000003865 22 6 0.000000411 -0.000002812 -0.000001846 23 6 -0.000000135 0.000001094 -0.000000150 24 6 0.000000073 -0.000000443 -0.000001169 25 6 -0.000000165 0.000000216 0.000005109 26 6 0.000000300 -0.000001341 -0.000001253 27 6 -0.000000100 0.000001247 -0.000000795 28 6 0.000000154 -0.000000556 -0.000001226 29 6 -0.000000016 0.000001993 -0.000000335 30 6 0.000000030 0.000001093 -0.000000634 31 6 -0.000000621 0.000001688 -0.000000083 32 1 0.000000238 -0.000001350 -0.000002130 33 1 0.000000119 -0.000001507 0.000001437 34 1 0.000000270 -0.000002515 0.000000888 35 1 -0.000000156 0.000002072 -0.000002444 36 1 -0.000000076 0.000001576 -0.000002909 37 1 0.000000072 0.000000720 -0.000004101 38 1 -0.000000246 0.000001522 0.000001807 39 1 -0.000000387 0.000002946 0.000000658 40 1 0.000000202 -0.000001461 -0.000000818 41 1 -0.000000454 0.000003567 0.000000540 42 1 0.000000213 -0.000003043 0.000003458 43 1 0.000000550 -0.000003807 -0.000002009 44 1 -0.000000379 0.000001202 0.000006082 45 1 0.000000354 -0.000002661 -0.000001601 46 1 -0.000000227 0.000001933 -0.000000644 47 1 0.000000160 -0.000001350 -0.000001087 48 1 -0.000000424 0.000003256 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001646 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 0.000000036 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= -7.28D-12 DEPred=-1.12D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.26327502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51506 0.48494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 -0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 -0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 0.00000 1.94258 A16 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 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1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05663 -0.00000 -0.00000 0.00000 -0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07769 -0.00000 -0.00000 0.00000 0.00000 2.07769 A47 2.20557 0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D5 -2.80453 -0.00000 0.00000 0.00000 0.00000 -2.80453 D6 -0.72527 0.00000 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0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 -0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 -0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 -0.00000 -0.00000 -0.00000 -0.00000 -2.98851 D33 -2.99423 -0.00000 -0.00000 -0.00000 -0.00000 -2.99424 D34 -0.82320 -0.00000 -0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 -0.00000 -0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 -0.00000 -0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 -0.00000 -0.00000 -0.00000 -2.94008 D38 -0.89230 -0.00000 -0.00000 -0.00000 -0.00000 -0.89231 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 -0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 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-0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13900 -0.00000 0.00000 -0.00000 0.00000 3.13900 D87 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11768 0.00000 0.00000 0.00000 0.00000 -3.11767 D90 0.02427 0.00000 0.00000 0.00000 0.00000 0.02427 D91 0.02305 0.00000 0.00000 0.00000 0.00000 0.02305 D92 -3.11819 0.00000 0.00000 0.00000 0.00000 -3.11819 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 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0.00000 -0.00012 D114 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.885817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714656 2.562758 2 9 0 -3.569177 -1.142517 1.732022 3 9 0 -7.010377 -1.112137 -1.438044 4 8 0 -0.873535 0.290066 -1.258574 5 7 0 -2.130560 2.040722 0.730555 6 7 0 1.550236 -1.017780 0.229941 7 7 0 -1.823205 2.743067 -0.382385 8 7 0 -3.484589 3.761603 0.750844 9 7 0 8.660758 0.930104 -1.670614 10 6 0 -1.561271 -0.209892 -0.138840 11 6 0 -0.886741 -1.562345 0.256225 12 6 0 -1.438032 0.801600 1.025507 13 6 0 -3.038199 -0.457642 -0.476215 14 6 0 -0.805334 -2.513832 -0.940641 15 6 0 0.478390 -1.383425 0.866271 16 6 0 -3.968977 -0.907373 0.461942 17 6 0 -3.519360 -0.242649 -1.770086 18 6 0 2.652132 -0.968640 1.055299 19 6 0 -5.304182 -1.134734 0.170909 20 6 0 -4.851014 -0.456749 -2.113542 21 6 0 -3.121982 2.659729 1.390064 22 6 0 2.404191 -1.316163 2.361075 23 6 0 -5.722440 -0.899767 -1.130616 24 6 0 3.948817 -0.565555 0.491503 25 6 0 -2.665504 3.762675 -0.326736 26 6 0 5.113885 -0.523064 1.273429 27 6 0 4.033629 -0.211656 -0.863700 28 6 0 6.325801 -0.139683 0.723536 29 6 0 5.240600 0.173356 -1.425485 30 6 0 6.396682 0.211789 -0.633153 31 6 0 7.644519 0.607676 -1.204993 32 1 0 -1.527089 -2.012022 1.021016 33 1 0 -0.380024 1.026587 1.182314 34 1 0 -1.859197 0.401372 1.947540 35 1 0 -0.152172 -2.100690 -1.710645 36 1 0 -1.796857 -2.678079 -1.370175 37 1 0 -0.403981 -3.479846 -0.623417 38 1 0 -1.072147 1.245342 -1.315321 39 1 0 -2.815606 0.095430 -2.522215 40 1 0 -5.989094 -1.482414 0.935015 41 1 0 -5.210899 -0.286360 -3.121928 42 1 0 -3.535389 2.283100 2.315331 43 1 0 3.087303 -1.361152 3.197148 44 1 0 -2.679789 4.528956 -1.089777 45 1 0 5.081115 -0.792658 2.323757 46 1 0 3.135078 -0.242924 -1.469314 47 1 0 7.219527 -0.111044 1.337595 48 1 0 5.294180 0.445091 -2.474401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611091 4.273458 6.297556 0.000000 5 N 5.076019 3.633946 6.201286 2.932839 0.000000 6 N 2.562360 5.336683 8.722108 3.130623 4.811788 7 N 5.930780 4.755722 6.548569 2.772507 1.351440 8 N 7.156585 5.002026 6.401230 4.786119 2.189804 9 N 9.352697 12.862542 15.805357 9.564631 11.110879 10 C 3.861573 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672688 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916140 4.081967 6.380808 2.822689 5.029222 15 C 1.749960 4.146126 7.839968 3.023779 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484709 17 C 6.259424 3.616214 3.612957 2.746966 3.660020 18 C 2.538005 6.260421 9.980051 4.400986 5.660023 19 C 6.536685 2.333962 2.345280 4.868687 4.524224 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959374 3.843695 6.111037 4.205485 1.342028 22 C 1.711999 6.008908 10.154261 5.140556 5.872924 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641466 11.141177 5.200955 6.618810 25 C 7.072913 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717201 12.437717 6.551444 7.703875 27 C 4.977163 8.087455 11.095531 4.948526 6.753672 28 C 6.077530 9.996664 13.545173 7.479564 8.732940 29 C 6.294673 9.450584 12.318241 6.117526 7.903768 30 C 6.767082 10.331822 13.496290 7.297488 8.827149 31 C 8.191656 11.723319 14.757305 8.524142 10.067380 32 H 2.767174 2.330599 6.076447 3.305038 4.107710 33 H 3.271136 3.895881 7.443252 2.596913 2.072905 34 H 3.416384 2.313887 6.347247 3.356052 2.059650 35 H 4.384926 4.944287 6.934444 2.537803 5.198535 36 H 4.784365 3.888791 5.444040 3.110444 5.176051 37 H 3.821347 4.585811 7.064992 3.851771 5.940621 38 H 5.208329 4.606879 6.390254 0.977354 2.436899 39 H 6.469733 4.494320 4.497749 2.325148 3.851487 40 H 6.938210 2.570359 2.609892 5.841443 5.229012 41 H 8.360957 5.195102 2.599133 4.755742 5.453937 42 H 5.866898 3.475089 6.139299 4.881645 2.131621 43 H 2.446120 6.819320 11.113512 6.186131 6.699472 44 H 8.006078 6.396809 7.120197 4.610774 3.131544 45 H 4.433167 8.677563 12.667177 7.033011 7.910410 46 H 4.909701 7.483639 10.182670 4.049379 6.146658 47 H 6.775565 10.845074 14.532601 8.508738 9.613673 48 H 7.118542 9.938490 12.445927 6.288320 8.242848 6 7 8 9 10 6 N 0.000000 7 N 5.089108 0.000000 8 N 6.961560 2.254290 0.000000 9 N 7.613533 10.717269 12.703949 0.000000 10 C 3.235762 2.974540 4.501496 10.398836 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.587871 2.428952 3.609079 10.453284 1.547258 13 C 4.676125 3.424843 4.416669 11.841369 1.535096 14 C 3.026077 5.383558 7.029980 10.099528 2.553912 15 C 1.299024 4.887169 6.495371 8.873519 2.558837 16 C 5.525190 4.317747 4.702918 12.939641 2.577686 17 C 5.504702 3.703668 4.731842 12.236851 2.548754 18 C 1.377609 5.989352 7.754176 6.865815 4.444596 19 C 6.855669 5.240293 5.255603 14.236373 3.867901 20 C 6.839786 4.733218 5.278856 13.589979 3.844840 21 C 6.058018 2.198941 1.324467 12.296029 3.606673 22 C 2.315168 6.471074 7.940673 7.774630 4.816461 23 C 7.399787 5.388331 5.502384 14.509183 4.332998 24 C 2.454815 6.710208 8.605062 5.395752 5.557418 25 C 6.398055 1.323694 1.353544 11.752178 4.127460 26 C 3.746092 7.844268 9.621083 4.833156 6.830101 27 C 2.830747 6.577580 8.655470 4.833741 5.641660 28 C 4.880646 8.714333 10.557676 3.511185 7.934388 29 C 4.216400 7.588729 9.681985 3.511444 6.933093 30 C 5.073935 8.604464 10.590380 2.591976 7.984433 31 C 6.468496 9.740348 11.731565 1.163402 9.303315 32 H 3.329301 4.966698 6.102422 10.940439 2.143387 33 H 2.968561 2.734476 4.159905 9.480730 2.160943 34 H 4.072882 3.303540 3.919839 11.137327 2.194398 35 H 2.799421 5.293260 7.178469 9.319606 2.833946 36 H 4.064479 5.510467 6.986893 11.066660 2.768327 37 H 3.257138 6.387248 7.988575 10.134781 3.502390 38 H 3.792947 1.917717 4.052220 9.744488 1.934181 39 H 5.279600 3.545943 4.959967 11.538147 2.710545 40 H 7.586468 6.078228 5.814308 15.074074 4.730549 41 H 7.581751 5.306505 5.862126 14.000320 4.714281 42 H 6.411571 3.228129 2.153178 12.902107 4.016853 43 H 3.359286 7.332855 8.684284 7.746507 5.836391 44 H 7.099370 2.103221 2.150446 11.912058 4.961052 45 H 4.111186 8.215485 9.827850 5.633539 7.108114 46 H 2.449407 5.889154 8.048934 5.652403 4.881285 47 H 5.847215 9.637182 11.398235 3.494347 8.904607 48 H 4.844644 7.766234 9.923117 3.495020 7.271936 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906167 3.070715 0.000000 15 C 1.505905 2.910733 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815309 4.491011 17 C 3.574664 3.638368 1.397083 3.634857 4.922779 18 C 3.676224 4.456914 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834985 5.829538 20 C 4.749064 4.804739 2.442773 4.687730 6.175805 21 C 4.909969 2.534015 3.634284 6.129011 5.439130 22 C 3.914234 4.585994 6.197328 4.757814 2.438784 23 C 5.074083 5.089171 2.798011 5.178728 6.532364 24 C 4.942830 5.583227 7.054539 5.333739 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689082 8.337986 6.625890 4.732209 27 C 5.223852 5.876638 7.086706 5.359244 4.123780 28 C 7.366349 7.826513 9.445898 7.697996 5.979922 29 C 6.586737 7.141861 8.356900 6.633956 5.509478 30 C 7.548960 8.030055 9.459902 7.706659 6.310242 31 C 8.923371 9.354436 10.760413 9.011865 7.720623 32 H 1.094149 2.815035 2.634626 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577773 34 H 2.768104 1.089820 2.828876 4.236818 3.133521 35 H 2.167484 4.190854 3.542961 1.090969 2.748195 36 H 2.172177 4.239837 2.696375 1.092975 3.443047 37 H 2.164171 4.703084 4.011793 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787211 3.751523 39 H 3.766759 3.870751 2.131092 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608322 6.468607 41 H 5.633685 5.711340 3.427793 5.397096 7.034010 42 H 5.103205 2.873568 3.943551 6.408207 5.626154 43 H 4.947982 5.465545 7.199424 5.796775 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982583 45 H 6.362578 6.835671 8.595076 6.947591 4.863984 46 H 4.570928 5.313050 6.256333 4.578577 3.716677 47 H 8.305854 8.711122 10.422618 8.681137 6.876337 48 H 7.049106 7.595995 8.616044 6.950663 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647925 6.826213 0.000000 19 C 1.385340 2.783678 8.007038 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781934 4.309089 6.827702 4.543818 4.997723 22 C 6.662663 7.301190 1.373789 8.015532 8.567309 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925224 7.809784 1.470284 9.276030 9.177970 25 C 4.912271 4.342229 7.250697 5.585239 5.076679 26 C 9.127134 9.158304 2.511244 10.494084 10.524979 27 C 8.141440 7.607243 2.482764 9.440191 8.975470 28 C 10.326675 10.156571 3.780619 11.685547 11.535629 29 C 9.462909 8.776600 3.762793 10.744859 10.134650 30 C 10.483255 9.991348 4.273867 11.805501 11.364382 31 C 11.829934 11.210468 5.702423 13.137654 12.573656 32 H 2.737814 3.858766 4.307634 3.969729 4.826262 33 H 4.140015 4.492556 3.631945 5.471890 5.749149 34 H 2.893266 4.122093 4.798449 4.169408 5.116613 35 H 4.551059 3.846271 4.098305 5.569248 4.994395 36 H 3.348157 3.009695 5.347767 4.130155 3.848997 37 H 4.528224 4.636796 4.296984 5.490215 5.579936 38 H 4.022993 2.899962 4.938806 5.077771 4.220676 39 H 3.352770 1.084097 6.620197 3.867716 2.148209 40 H 2.152984 3.867062 8.657321 1.083441 3.411878 41 H 3.843456 2.165801 8.929837 3.401649 1.084155 42 H 3.715127 4.803155 7.102599 4.405538 5.371458 43 H 7.581448 8.341011 2.220576 8.923363 9.593657 44 H 5.798579 4.892434 7.953257 6.368214 5.533495 45 H 9.240329 9.540976 2.745890 10.611605 10.883458 46 H 7.391809 6.661232 2.670874 8.643308 8.014888 47 H 11.250934 11.180281 4.655777 12.619523 12.558973 48 H 9.811082 8.868344 4.630101 11.037155 10.191589 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078013 8.854796 0.000000 24 C 7.823431 2.538618 9.812042 0.000000 25 C 2.090996 7.662946 5.632889 7.946844 0.000000 26 C 8.830248 3.025627 11.106181 1.403779 9.024798 27 C 8.032875 3.778118 9.783947 1.403216 7.807818 28 C 9.876313 4.409610 12.213750 2.425955 9.857739 29 C 9.167450 4.960032 11.019382 2.426836 8.751967 30 C 10.034480 5.219198 12.180153 2.803776 9.737859 31 C 11.263339 6.624126 13.451896 4.232350 10.817668 32 H 4.950266 4.211287 4.844337 5.688427 6.038175 33 H 3.198226 3.824893 6.132038 4.663796 3.871283 34 H 2.646806 4.614912 5.108097 6.065312 4.137732 35 H 6.410597 4.871281 5.727699 4.901450 6.527717 36 H 6.153623 5.781509 4.316247 6.398545 6.582297 37 H 7.009708 4.634064 5.932964 5.355651 7.593195 38 H 3.677149 5.671166 5.124532 5.635073 3.138957 39 H 4.687794 7.285972 3.372928 7.434838 4.276838 40 H 5.058136 8.515193 2.162733 9.989965 6.336342 41 H 5.779367 9.439990 2.145523 9.850647 5.539569 42 H 1.081145 6.945171 5.175749 8.213071 3.150613 43 H 7.615002 1.080595 9.826189 2.948846 8.471491 44 H 3.136743 8.480604 6.223377 8.508402 1.081491 45 H 8.948830 2.727888 11.342881 2.165832 9.369433 46 H 7.466742 4.044492 8.888295 2.147339 7.141223 47 H 10.706388 5.068262 13.198812 3.408811 10.746605 48 H 9.522105 5.902193 11.179459 3.409985 8.886810 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789004 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428574 32 H 6.810524 6.141259 8.078492 7.520828 8.394508 33 H 5.709006 5.019935 6.821931 6.254600 7.062829 34 H 7.066320 6.557764 8.293679 7.863612 8.651905 35 H 6.254995 4.669764 7.192699 5.859572 7.028232 36 H 7.706561 6.350931 8.763826 7.593388 8.719439 37 H 6.541210 5.516447 7.632885 6.771299 7.738042 38 H 6.935119 5.328767 7.797747 6.404066 7.570799 39 H 8.812847 7.053864 9.703375 8.130888 9.404698 40 H 11.149484 10.261831 12.389684 11.593944 12.599084 41 H 11.223919 9.516642 12.161601 10.598258 11.881839 42 H 9.152599 8.580215 10.278461 9.770502 10.565507 43 H 2.917211 4.325201 4.254246 5.325424 5.300693 44 H 9.583789 8.221587 10.304608 9.045247 10.061251 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872977 2.146725 3.397644 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382602 3.251910 0.000000 34 H 10.015071 2.606379 1.778881 0.000000 35 H 8.269179 3.059450 4.266262 4.749375 0.000000 36 H 9.998153 2.496839 4.716691 4.527045 1.776031 37 H 9.045686 2.473871 4.854809 4.877635 1.774132 38 H 8.740656 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319273 4.530193 4.581160 3.546191 40 H 13.957919 4.494148 6.149627 4.650796 6.438279 41 H 13.028266 5.806234 6.602098 6.116077 5.556458 42 H 11.840189 4.914936 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667248 5.397765 5.926850 44 H 11.044503 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844877 5.868269 7.052317 6.736070 46 H 4.596569 5.573801 4.582437 6.085457 3.783590 47 H 2.676178 8.956407 7.685797 9.113606 8.221460 48 H 2.676178 8.048917 6.775418 8.409891 6.060287 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990169 4.822093 0.000000 39 H 3.171341 4.712109 2.412165 0.000000 40 H 4.931366 6.132856 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420183 7.187037 4.508452 5.357783 4.701599 43 H 6.815406 5.592374 6.667624 8.347280 9.354834 44 H 7.266330 8.338927 3.662991 4.661166 7.154568 45 H 8.031591 6.781821 7.433638 9.307543 11.178277 46 H 5.501254 4.870128 4.465355 6.052580 9.516703 47 H 9.757913 8.562258 8.810766 10.753820 13.285721 48 H 7.826641 7.162424 6.520275 8.117461 11.943687 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610403 0.000000 44 H 5.807187 4.167815 9.291418 0.000000 45 H 11.654929 9.149016 2.249729 10.010166 0.000000 46 H 8.508135 8.074619 4.798811 7.531771 4.298448 47 H 13.207330 11.061470 4.700636 11.199026 2.451514 48 H 10.550402 10.211812 6.348173 9.065281 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741245 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3113017278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2418 768. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.88D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003138 -0.000002130 2 9 0.000000317 -0.000002324 -0.000000741 3 9 -0.000000141 0.000001419 -0.000000204 4 8 -0.000000199 0.000001466 0.000000594 5 7 -0.000000025 -0.000001015 0.000002989 6 7 0.000000097 -0.000000220 -0.000001370 7 7 -0.000000168 0.000000397 0.000003661 8 7 -0.000000046 -0.000001178 0.000005312 9 7 -0.000000327 0.000002431 -0.000000008 10 6 0.000000017 0.000000053 0.000000081 11 6 0.000000111 -0.000000370 -0.000001683 12 6 0.000000136 -0.000001405 0.000001315 13 6 -0.000000018 0.000000438 0.000000003 14 6 -0.000000020 0.000001091 -0.000002857 15 6 0.000000169 -0.000001086 -0.000001623 16 6 0.000000057 -0.000000792 -0.000000387 17 6 -0.000000274 0.000001986 0.000000300 18 6 0.000000229 -0.000001193 -0.000001463 19 6 0.000000066 -0.000000477 -0.000000520 20 6 -0.000000320 0.000002335 0.000000291 21 6 0.000000022 -0.000001822 0.000003872 22 6 0.000000412 -0.000002820 -0.000001861 23 6 -0.000000115 0.000001099 -0.000000141 24 6 0.000000112 -0.000000442 -0.000001160 25 6 -0.000000219 0.000000252 0.000005128 26 6 0.000000157 -0.000001364 -0.000001281 27 6 -0.000000144 0.000001214 -0.000000720 28 6 0.000000075 -0.000000660 -0.000000838 29 6 -0.000000359 0.000001963 -0.000000514 30 6 -0.000000143 0.000001051 -0.000000570 31 6 0.000000021 0.000001884 -0.000000374 32 1 0.000000242 -0.000001350 -0.000002129 33 1 0.000000133 -0.000001490 0.000001434 34 1 0.000000263 -0.000002510 0.000000889 35 1 -0.000000157 0.000002072 -0.000002442 36 1 -0.000000080 0.000001575 -0.000002910 37 1 0.000000068 0.000000726 -0.000004102 38 1 -0.000000267 0.000001549 0.000001823 39 1 -0.000000371 0.000002942 0.000000647 40 1 0.000000214 -0.000001452 -0.000000821 41 1 -0.000000446 0.000003568 0.000000537 42 1 0.000000255 -0.000003026 0.000003418 43 1 0.000000532 -0.000003810 -0.000002021 44 1 -0.000000377 0.000001189 0.000006078 45 1 0.000000390 -0.000002639 -0.000001629 46 1 -0.000000195 0.000001932 -0.000000645 47 1 0.000000233 -0.000001325 -0.000001083 48 1 -0.000000379 0.000003278 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001646 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 0.000000024 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= -4.96D-11 DEPred=-1.89D-12 R= 2.63D+01 Trust test= 2.63D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.04628920D-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= 4.19018973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25473 -0.00000 0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 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0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.100891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714682 2.562755 2 9 0 -3.569173 -1.142499 1.732031 3 9 0 -7.010385 -1.112127 -1.438021 4 8 0 -0.873535 0.290046 -1.258588 5 7 0 -2.130543 2.040722 0.730535 6 7 0 1.550232 -1.017786 0.229943 7 7 0 -1.823193 2.743056 -0.382412 8 7 0 -3.484561 3.761612 0.750822 9 7 0 8.660743 0.930154 -1.670596 10 6 0 -1.561269 -0.209901 -0.138847 11 6 0 -0.886744 -1.562354 0.256225 12 6 0 -1.438020 0.801599 1.025493 13 6 0 -3.038200 -0.457646 -0.476214 14 6 0 -0.805341 -2.513847 -0.940637 15 6 0 0.478388 -1.383437 0.866271 16 6 0 -3.968976 -0.907364 0.461951 17 6 0 -3.519365 -0.242662 -1.770084 18 6 0 2.652129 -0.968651 1.055301 19 6 0 -5.304184 -1.134719 0.170925 20 6 0 -4.851022 -0.456757 -2.113534 21 6 0 -3.121956 2.659741 1.390048 22 6 0 2.404189 -1.316187 2.361074 23 6 0 -5.722446 -0.899761 -1.130600 24 6 0 3.948812 -0.565557 0.491508 25 6 0 -2.665485 3.762670 -0.326765 26 6 0 5.113886 -0.523100 1.273425 27 6 0 4.033615 -0.211612 -0.863684 28 6 0 6.325800 -0.139706 0.723535 29 6 0 5.240582 0.173413 -1.425465 30 6 0 6.396672 0.211813 -0.633142 31 6 0 7.644506 0.607714 -1.204979 32 1 0 -1.527095 -2.012026 1.021018 33 1 0 -0.380009 1.026581 1.182293 34 1 0 -1.859182 0.401379 1.947530 35 1 0 -0.152176 -2.100711 -1.710642 36 1 0 -1.796864 -2.678092 -1.370172 37 1 0 -0.403993 -3.479862 -0.623408 38 1 0 -1.072145 1.245323 -1.315341 39 1 0 -2.815612 0.095407 -2.522219 40 1 0 -5.989094 -1.482388 0.935038 41 1 0 -5.210909 -0.286375 -3.121920 42 1 0 -3.535357 2.283122 2.315322 43 1 0 3.087301 -1.361179 3.197147 44 1 0 -2.679771 4.528945 -1.089812 45 1 0 5.081124 -0.792732 2.323744 46 1 0 3.135058 -0.242855 -1.469291 47 1 0 7.219531 -0.111093 1.337588 48 1 0 5.294155 0.445184 -2.474373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611102 4.273458 6.297555 0.000000 5 N 5.076034 3.633943 6.201286 2.932839 0.000000 6 N 2.562360 5.336677 8.722108 3.130623 4.811774 7 N 5.930797 4.755718 6.548565 2.772506 1.351440 8 N 7.156599 5.002023 6.401234 4.786121 2.189804 9 N 9.352697 12.862527 15.805355 9.564620 11.110834 10 C 3.861581 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090260 6.369627 2.392952 3.841115 12 C 3.672701 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916133 4.081975 6.380814 2.822687 5.029222 15 C 1.749959 4.146123 7.839967 3.023784 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484707 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260413 9.980050 4.400990 5.660013 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405269 4.111173 2.355563 4.136308 4.661238 21 C 5.959386 3.843694 6.111042 4.205487 1.342028 22 C 1.711999 6.008903 10.154258 5.140565 5.872928 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641456 11.141177 5.200954 6.618790 25 C 7.072929 5.395922 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437719 6.551452 7.703874 27 C 4.977163 8.087439 11.095527 4.948508 6.753620 28 C 6.077531 9.996656 13.545174 7.479567 8.732928 29 C 6.294672 9.450566 12.318237 6.117507 7.903712 30 C 6.767082 10.331808 13.496289 7.297480 8.827112 31 C 8.191656 11.723304 14.757303 8.524132 10.067339 32 H 2.767173 2.330601 6.076443 3.305038 4.107711 33 H 3.271155 3.895880 7.443252 2.596912 2.072905 34 H 3.416393 2.313886 6.347248 3.356052 2.059650 35 H 4.384920 4.944294 6.934454 2.537801 5.198534 36 H 4.784360 3.888803 5.444047 3.110438 5.176052 37 H 3.821335 4.585817 7.064996 3.851769 5.940621 38 H 5.208344 4.606877 6.390251 0.977354 2.436899 39 H 6.469737 4.494320 4.497749 2.325147 3.851491 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866907 3.475090 6.139309 4.881647 2.131621 43 H 2.446120 6.819313 11.113509 6.186141 6.699478 44 H 8.006096 6.396805 7.120193 4.610774 3.131544 45 H 4.433169 8.677563 12.667181 7.033028 7.910431 46 H 4.909699 7.483618 10.182663 4.049346 6.146586 47 H 6.775566 10.845068 14.532604 8.508747 9.613673 48 H 7.118542 9.938468 12.445921 6.288291 8.242774 6 7 8 9 10 6 N 0.000000 7 N 5.089097 0.000000 8 N 6.961545 2.254290 0.000000 9 N 7.613533 10.717226 12.703890 0.000000 10 C 3.235757 2.974539 4.501497 10.398822 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587856 2.428953 3.609079 10.453250 1.547258 13 C 4.676122 3.424841 4.416672 11.841359 1.535096 14 C 3.026083 5.383555 7.029982 10.099541 2.553912 15 C 1.299024 4.887170 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702918 12.939630 2.577687 17 C 5.504702 3.703666 4.731848 12.236847 2.548755 18 C 1.377609 5.989348 7.754164 6.865815 4.444593 19 C 6.855667 5.240289 5.255604 14.236365 3.867901 20 C 6.839787 4.733216 5.278862 13.589978 3.844841 21 C 6.058001 2.198941 1.324467 12.295975 3.606675 22 C 2.315168 6.471084 7.940676 7.774630 4.816464 23 C 7.399787 5.388327 5.502388 14.509179 4.332998 24 C 2.454814 6.710193 8.605037 5.395752 5.557412 25 C 6.398043 1.323694 1.353544 11.752126 4.127460 26 C 3.746092 7.844274 9.621080 4.833156 6.830103 27 C 2.830747 6.577529 8.655409 4.833741 5.641641 28 C 4.880646 8.714328 10.557661 3.511186 7.934386 29 C 4.216399 7.588672 9.681917 3.511445 6.933073 30 C 5.073934 8.604431 10.590335 2.591977 7.984422 31 C 6.468495 9.740309 11.731512 1.163402 9.303302 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968541 2.734478 4.159905 9.480689 2.160943 34 H 4.072866 3.303541 3.919839 11.137291 2.194398 35 H 2.799427 5.293258 7.178470 9.319618 2.833946 36 H 4.064484 5.510463 6.986896 11.066672 2.768327 37 H 3.257149 6.387246 7.988576 10.134805 3.502389 38 H 3.792944 1.917716 4.052221 9.744467 1.934181 39 H 5.279601 3.545943 4.959975 11.538145 2.710545 40 H 7.586465 6.078223 5.814307 15.074064 4.730549 41 H 7.581753 5.306504 5.862134 14.000322 4.714281 42 H 6.411553 3.228129 2.153177 12.902051 4.016856 43 H 3.359286 7.332867 8.684289 7.746508 5.836395 44 H 7.099360 2.103221 2.150446 11.912005 4.961052 45 H 4.111186 8.215514 9.827874 5.633539 7.108125 46 H 2.449406 5.889077 8.048852 5.652403 4.881256 47 H 5.847215 9.637190 11.398234 3.494347 8.904609 48 H 4.844644 7.766154 9.923026 3.495020 7.271909 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910730 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815316 4.491009 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456903 5.914939 4.280829 2.221020 19 C 4.438910 4.407589 2.451918 4.834993 5.829537 20 C 4.749063 4.804740 2.442773 4.687733 6.175805 21 C 4.909970 2.534015 3.634287 6.129014 5.439127 22 C 3.914234 4.585996 6.197329 4.757811 2.438784 23 C 5.074083 5.089171 2.798010 5.178733 6.532363 24 C 4.942830 5.583208 7.054535 5.333746 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689079 8.337987 6.625888 4.732209 27 C 5.223852 5.876595 7.086694 5.359263 4.123780 28 C 7.366348 7.826501 9.445897 7.697998 5.979922 29 C 6.586737 7.141816 8.356886 6.633974 5.509477 30 C 7.548959 8.030025 9.459894 7.706670 6.310242 31 C 8.923371 9.354404 10.760404 9.011877 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149984 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133515 35 H 2.167484 4.190851 3.542967 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733058 3.787208 3.751528 39 H 3.766757 3.870753 2.131092 3.653875 4.951695 40 H 5.147928 5.092844 3.427755 5.608330 6.468604 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626149 43 H 4.947982 5.465549 7.199425 5.796772 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982585 45 H 6.362578 6.835685 8.595084 6.947582 4.863985 46 H 4.570928 5.312991 6.256313 4.578605 3.716676 47 H 8.305853 8.711119 10.422620 8.681135 6.876337 48 H 7.049106 7.595938 8.616025 6.950688 6.139656 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309096 6.827689 4.543821 4.997730 22 C 6.662660 7.301193 1.373789 8.015528 8.567311 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925218 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250691 5.585236 5.076680 26 C 9.127132 9.158309 2.511244 10.494083 10.524984 27 C 8.141427 7.607235 2.482764 9.440181 8.975466 28 C 10.326671 10.156574 3.780619 11.685544 11.535632 29 C 9.462895 8.776591 3.762792 10.744848 10.134645 30 C 10.483246 9.991345 4.273867 11.805494 11.364381 31 C 11.829924 11.210464 5.702423 13.137647 12.573655 32 H 2.737813 3.858762 4.307634 3.969726 4.826258 33 H 4.140015 4.492557 3.631933 5.471890 5.749150 34 H 2.893266 4.122094 4.798435 4.169408 5.116614 35 H 4.551067 3.846277 4.098308 5.569257 4.994403 36 H 3.348167 3.009694 5.347769 4.130166 3.848999 37 H 4.528229 4.636796 4.296990 5.490221 5.579937 38 H 4.022991 2.899961 4.938809 5.077769 4.220675 39 H 3.352771 1.084097 6.620201 3.867716 2.148209 40 H 2.152984 3.867062 8.657316 1.083441 3.411878 41 H 3.843456 2.165801 8.929840 3.401649 1.084155 42 H 3.715132 4.803164 7.102582 4.405545 5.371468 43 H 7.581444 8.341014 2.220576 8.923358 9.593658 44 H 5.798575 4.892435 7.953253 6.368209 5.533494 45 H 9.240332 9.540987 2.745891 10.611607 10.883466 46 H 7.391791 6.661218 2.670874 8.643295 8.014878 47 H 11.250933 11.180287 4.655777 12.619522 12.558979 48 H 9.811065 8.868331 4.630101 11.037141 10.191581 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078018 8.854794 0.000000 24 C 7.823405 2.538618 9.812041 0.000000 25 C 2.090996 7.662954 5.632888 7.946826 0.000000 26 C 8.830242 3.025628 11.106183 1.403779 9.024802 27 C 8.032818 3.778118 9.783941 1.403216 7.807761 28 C 9.876296 4.409611 12.213751 2.425955 9.857731 29 C 9.167387 4.960032 11.019375 2.426836 8.751903 30 C 10.034436 5.219198 12.180150 2.803776 9.737820 31 C 11.263289 6.624126 13.451893 4.232350 10.817621 32 H 4.950269 4.211286 4.844333 5.688427 6.038176 33 H 3.198225 3.824898 6.132038 4.663773 3.871284 34 H 2.646806 4.614908 5.108097 6.065291 4.137732 35 H 6.410599 4.871278 5.727708 4.901455 6.527717 36 H 6.153628 5.781507 4.316254 6.398550 6.582296 37 H 7.009710 4.634060 5.932967 5.355663 7.593195 38 H 3.677150 5.671177 5.124530 5.635068 3.138958 39 H 4.687802 7.285978 3.372928 7.434841 4.276842 40 H 5.058137 8.515187 2.162733 9.989959 6.336337 41 H 5.779375 9.439992 2.145523 9.850650 5.539571 42 H 1.081145 6.945166 5.175758 8.213042 3.150613 43 H 7.615003 1.080595 9.826186 2.948847 8.471501 44 H 3.136743 8.480615 6.223373 8.508386 1.081491 45 H 8.948848 2.727889 11.342886 2.165832 9.369463 46 H 7.466666 4.044491 8.888285 2.147339 7.141141 47 H 10.706382 5.068263 13.198815 3.408811 10.746611 48 H 9.522023 5.902193 11.179450 3.409985 8.886720 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394509 33 H 5.709002 5.019883 6.821917 6.254546 7.062794 34 H 7.066311 6.557723 8.293663 7.863569 8.651874 35 H 6.254992 4.669783 7.192699 5.859591 7.028241 36 H 7.706560 6.350947 8.763827 7.593404 8.719449 37 H 6.541209 5.516480 7.632890 6.771332 7.738062 38 H 6.935129 5.328737 7.797750 6.404033 7.570783 39 H 8.812855 7.053858 9.703381 8.130881 9.404697 40 H 11.149481 10.261821 12.389679 11.593933 12.599076 41 H 11.223926 9.516640 12.161607 10.598256 11.881841 42 H 9.152587 8.580158 10.278438 9.770439 10.565461 43 H 2.917213 4.325201 4.254248 5.325424 5.300694 44 H 9.583796 8.221531 10.304603 9.045182 10.061212 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382563 3.251914 0.000000 34 H 10.015037 2.606382 1.778881 0.000000 35 H 8.269191 3.059450 4.266256 4.749374 0.000000 36 H 9.998164 2.496839 4.716689 4.527048 1.776031 37 H 9.045709 2.473871 4.854808 4.877635 1.774132 38 H 8.740637 4.034336 2.600976 3.460924 3.492642 39 H 10.555172 4.319268 4.530194 4.581161 3.546193 40 H 13.957911 4.494146 6.149626 4.650796 6.438289 41 H 13.028268 5.806229 6.602098 6.116078 5.556465 42 H 11.840137 4.914940 3.580345 2.546722 6.846335 43 H 6.635011 5.143130 4.667256 5.397763 5.926847 44 H 11.044457 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868287 7.052325 6.736060 46 H 4.596569 5.573803 4.582365 6.085404 3.783621 47 H 2.676179 8.956407 7.685794 9.113599 8.221457 48 H 2.676178 8.048918 6.775350 8.409838 6.060313 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990163 4.822091 0.000000 39 H 3.171334 4.712105 2.412165 0.000000 40 H 4.931378 6.132863 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420192 7.187041 4.508454 5.357792 4.701604 43 H 6.815404 5.592369 6.667638 8.347286 9.354827 44 H 7.266327 8.338926 3.662991 4.661169 7.154562 45 H 8.031582 6.781805 7.433662 9.307556 11.178277 46 H 5.501278 4.870176 4.465303 6.052566 9.516691 47 H 9.757911 8.562256 8.810777 10.753830 13.285717 48 H 7.826663 7.162468 6.520226 8.117448 11.943674 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807188 4.167815 9.291432 0.000000 45 H 11.654939 9.149028 2.249732 10.010201 0.000000 46 H 8.508129 8.074547 4.798810 7.531688 4.298448 47 H 13.207338 11.061458 4.700638 11.199036 2.451514 48 H 10.550397 10.211733 6.348173 9.065187 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3118078751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2463 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3375 2810. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003177 -0.000001998 2 9 0.000000307 -0.000002326 -0.000000762 3 9 -0.000000222 0.000001406 -0.000000234 4 8 -0.000000215 0.000001532 0.000000642 5 7 -0.000000053 -0.000000967 0.000002935 6 7 0.000000068 -0.000000240 -0.000001361 7 7 -0.000000193 0.000000240 0.000003968 8 7 -0.000000171 -0.000001025 0.000005356 9 7 -0.000000302 0.000002418 -0.000000018 10 6 -0.000000128 0.000000117 0.000000093 11 6 0.000000075 -0.000000405 -0.000001687 12 6 0.000000081 -0.000001277 0.000001320 13 6 -0.000000146 0.000000357 0.000000039 14 6 -0.000000027 0.000001121 -0.000002851 15 6 0.000000256 -0.000001017 -0.000001762 16 6 0.000000248 -0.000000709 -0.000000624 17 6 -0.000000149 0.000001976 0.000000500 18 6 0.000000139 -0.000001224 -0.000001519 19 6 0.000000107 -0.000000503 -0.000000418 20 6 -0.000000204 0.000002383 0.000000204 21 6 0.000000262 -0.000002060 0.000003754 22 6 0.000000394 -0.000002785 -0.000001844 23 6 -0.000000191 0.000001060 -0.000000084 24 6 0.000000051 -0.000000445 -0.000001194 25 6 -0.000000183 0.000000269 0.000004987 26 6 0.000000254 -0.000001339 -0.000001260 27 6 -0.000000116 0.000001220 -0.000000734 28 6 0.000000182 -0.000000556 -0.000001141 29 6 -0.000000110 0.000001978 -0.000000410 30 6 -0.000000144 0.000001028 -0.000000527 31 6 -0.000000265 0.000001815 -0.000000251 32 1 0.000000251 -0.000001353 -0.000002134 33 1 0.000000113 -0.000001512 0.000001437 34 1 0.000000301 -0.000002488 0.000000850 35 1 -0.000000161 0.000002060 -0.000002438 36 1 -0.000000063 0.000001577 -0.000002905 37 1 0.000000077 0.000000711 -0.000004102 38 1 -0.000000218 0.000001507 0.000001775 39 1 -0.000000416 0.000002943 0.000000653 40 1 0.000000191 -0.000001462 -0.000000825 41 1 -0.000000474 0.000003569 0.000000518 42 1 0.000000225 -0.000003030 0.000003428 43 1 0.000000541 -0.000003810 -0.000002005 44 1 -0.000000384 0.000001222 0.000006070 45 1 0.000000357 -0.000002638 -0.000001589 46 1 -0.000000219 0.000001914 -0.000000650 47 1 0.000000177 -0.000001324 -0.000001100 48 1 -0.000000389 0.000003246 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000038 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.18D-11 DEPred=-2.10D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.97326914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13907 0.86093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 -0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 -0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.029476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714671 2.562754 2 9 0 -3.569174 -1.142509 1.732026 3 9 0 -7.010382 -1.112130 -1.438031 4 8 0 -0.873536 0.290058 -1.258582 5 7 0 -2.130551 2.040721 0.730547 6 7 0 1.550234 -1.017783 0.229940 7 7 0 -1.823201 2.743062 -0.382396 8 7 0 -3.484575 3.761607 0.750839 9 7 0 8.660753 0.930126 -1.670603 10 6 0 -1.561270 -0.209896 -0.138844 11 6 0 -0.886742 -1.562349 0.256222 12 6 0 -1.438025 0.801599 1.025500 13 6 0 -3.038200 -0.457643 -0.476215 14 6 0 -0.805337 -2.513838 -0.940644 15 6 0 0.478389 -1.383432 0.866268 16 6 0 -3.968976 -0.907368 0.461946 17 6 0 -3.519364 -0.242653 -1.770085 18 6 0 2.652130 -0.968646 1.055299 19 6 0 -5.304183 -1.134726 0.170917 20 6 0 -4.851019 -0.456751 -2.113537 21 6 0 -3.121968 2.659733 1.390060 22 6 0 2.404189 -1.316176 2.361072 23 6 0 -5.722443 -0.899762 -1.130607 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665496 3.762673 -0.326745 26 6 0 5.113882 -0.523068 1.273431 27 6 0 4.033626 -0.211649 -0.863696 28 6 0 6.325797 -0.139681 0.723540 29 6 0 5.240596 0.173370 -1.425479 30 6 0 6.396678 0.211800 -0.633147 31 6 0 7.644515 0.607693 -1.204984 32 1 0 -1.527092 -2.012025 1.021013 33 1 0 -0.380016 1.026583 1.182303 34 1 0 -1.859187 0.401373 1.947535 35 1 0 -0.152174 -2.100698 -1.710648 36 1 0 -1.796860 -2.678083 -1.370178 37 1 0 -0.403987 -3.479852 -0.623419 38 1 0 -1.072147 1.245334 -1.315331 39 1 0 -2.815611 0.095421 -2.522217 40 1 0 -5.989094 -1.482401 0.935027 41 1 0 -5.210906 -0.286364 -3.121923 42 1 0 -3.535371 2.283108 2.315331 43 1 0 3.087301 -1.361168 3.197146 44 1 0 -2.679784 4.528951 -1.089789 45 1 0 5.081113 -0.792668 2.323758 46 1 0 3.135075 -0.242915 -1.469310 47 1 0 7.219523 -0.111044 1.337599 48 1 0 5.294175 0.445111 -2.474394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753042 4.678899 0.000000 4 O 4.611096 4.273458 6.297556 0.000000 5 N 5.076025 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336680 8.722108 3.130624 4.811781 7 N 5.930788 4.755719 6.548566 2.772507 1.351440 8 N 7.156590 5.002023 6.401232 4.786121 2.189804 9 N 9.352697 12.862535 15.805359 9.564628 11.110859 10 C 3.861576 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672693 2.969937 6.386118 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229511 1.352123 3.591934 3.738422 3.484707 17 C 6.259424 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660017 19 C 6.536682 2.333962 2.345280 4.868687 4.524222 20 C 7.405268 4.111173 2.355563 4.136308 4.661237 21 C 5.959378 3.843693 6.111040 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140561 5.872924 23 C 7.497774 3.590287 1.341042 4.994392 5.001202 24 C 3.979136 7.641460 11.141178 5.200956 6.618800 25 C 7.072920 5.395923 6.623948 4.017275 2.090252 26 C 4.702433 8.717194 12.437717 6.551446 7.703866 27 C 4.977163 8.087449 11.095532 4.948523 6.753656 28 C 6.077530 9.996657 13.545173 7.479564 8.732928 29 C 6.294673 9.450577 12.318243 6.117522 7.903750 30 C 6.767082 10.331815 13.496291 7.297486 8.827132 31 C 8.191656 11.723312 14.757306 8.524139 10.067362 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271145 3.895880 7.443252 2.596912 2.072905 34 H 3.416386 2.313886 6.347248 3.356052 2.059650 35 H 4.384924 4.944291 6.934450 2.537802 5.198534 36 H 4.784363 3.888798 5.444045 3.110441 5.176052 37 H 3.821342 4.585815 7.064995 3.851770 5.940621 38 H 5.208337 4.606877 6.390252 0.977354 2.436899 39 H 6.469734 4.494320 4.497749 2.325148 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229010 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866899 3.475089 6.139305 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186137 6.699473 44 H 8.006087 6.396805 7.120193 4.610774 3.131544 45 H 4.433168 8.677557 12.667176 7.033015 7.910406 46 H 4.909700 7.483634 10.182672 4.049374 6.146640 47 H 6.775565 10.845067 14.532601 8.508740 9.613662 48 H 7.118542 9.938484 12.445930 6.288314 8.242826 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961552 2.254290 0.000000 9 N 7.613534 10.717253 12.703923 0.000000 10 C 3.235760 2.974539 4.501497 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587863 2.428952 3.609079 10.453268 1.547258 13 C 4.676124 3.424841 4.416671 11.841367 1.535096 14 C 3.026080 5.383556 7.029981 10.099534 2.553912 15 C 1.299024 4.887170 6.495370 8.873519 2.558837 16 C 5.525188 4.317743 4.702917 12.939637 2.577686 17 C 5.504702 3.703666 4.731846 12.236852 2.548755 18 C 1.377609 5.989351 7.754169 6.865816 4.444594 19 C 6.855668 5.240289 5.255603 14.236371 3.867901 20 C 6.839787 4.733216 5.278860 13.589982 3.844840 21 C 6.058009 2.198941 1.324467 12.296004 3.606674 22 C 2.315168 6.471078 7.940672 7.774630 4.816462 23 C 7.399787 5.388328 5.502386 14.509184 4.332998 24 C 2.454815 6.710202 8.605049 5.395752 5.557416 25 C 6.398050 1.323694 1.353544 11.752157 4.127460 26 C 3.746092 7.844265 9.621071 4.833156 6.830099 27 C 2.830747 6.577567 8.655451 4.833741 5.641655 28 C 4.880646 8.714326 10.557661 3.511186 7.934385 29 C 4.216399 7.588713 9.681963 3.511445 6.933087 30 C 5.073935 8.604451 10.590360 2.591977 7.984429 31 C 6.468496 9.740333 11.731541 1.163402 9.303310 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968551 2.734478 4.159905 9.480711 2.160943 34 H 4.072873 3.303541 3.919839 11.137309 2.194398 35 H 2.799424 5.293259 7.178470 9.319612 2.833946 36 H 4.064482 5.510464 6.986895 11.066666 2.768327 37 H 3.257144 6.387247 7.988576 10.134792 3.502390 38 H 3.792947 1.917716 4.052221 9.744482 1.934181 39 H 5.279602 3.545943 4.959972 11.538150 2.710545 40 H 7.586467 6.078224 5.814306 15.074071 4.730549 41 H 7.581753 5.306503 5.862131 14.000325 4.714281 42 H 6.411561 3.228129 2.153177 12.902080 4.016855 43 H 3.359286 7.332861 8.684284 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912038 4.961052 45 H 4.111187 8.215486 9.827844 5.633539 7.108114 46 H 2.449407 5.889137 8.048915 5.652403 4.881279 47 H 5.847215 9.637176 11.398221 3.494347 8.904605 48 H 4.844644 7.766213 9.923091 3.495020 7.271929 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456908 5.914940 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129012 5.439128 22 C 3.914234 4.585993 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178731 6.532363 24 C 4.942830 5.583217 7.054537 5.333743 3.585139 25 C 5.644438 3.478967 4.239377 6.575078 6.147332 26 C 6.174327 6.689074 8.337984 6.625892 4.732209 27 C 5.223852 5.876623 7.086704 5.359250 4.123780 28 C 7.366349 7.826502 9.445896 7.698000 5.979922 29 C 6.586737 7.141845 8.356897 6.633962 5.509478 30 C 7.548960 8.030041 9.459900 7.706665 6.310242 31 C 8.923371 9.354421 10.760411 9.011872 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408209 5.626150 43 H 4.947982 5.465545 7.199423 5.796774 3.498558 44 H 6.490816 4.462014 5.036970 7.289491 6.982585 45 H 6.362579 6.835666 8.595076 6.947592 4.863984 46 H 4.570928 5.313034 6.256330 4.578584 3.716677 47 H 8.305854 8.711112 10.422616 8.681140 6.876337 48 H 7.049106 7.595977 8.616041 6.950670 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781935 4.309094 6.827694 4.543819 4.997728 22 C 6.662660 7.301191 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809785 1.470284 9.276028 9.177972 25 C 4.912269 4.342230 7.250695 5.585235 5.076679 26 C 9.127131 9.158305 2.511244 10.494081 10.524980 27 C 8.141437 7.607244 2.482764 9.440189 8.975472 28 C 10.326671 10.156572 3.780619 11.685544 11.535630 29 C 9.462906 8.776600 3.762793 10.744857 10.134652 30 C 10.483251 9.991348 4.273867 11.805499 11.364384 31 C 11.829930 11.210469 5.702423 13.137652 12.573658 32 H 2.737814 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492556 3.631938 5.471890 5.749149 34 H 2.893266 4.122094 4.798440 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569253 4.994400 36 H 3.348163 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899961 4.938809 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715130 4.803161 7.102588 4.405542 5.371465 43 H 7.581445 8.341012 2.220576 8.923359 9.593657 44 H 5.798575 4.892434 7.953256 6.368210 5.533494 45 H 9.240325 9.540978 2.745890 10.611602 10.883459 46 H 7.391806 6.661233 2.670874 8.643306 8.014890 47 H 11.250930 11.180283 4.655777 12.619520 12.558975 48 H 9.811079 8.868345 4.630101 11.037153 10.191592 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078016 8.854794 0.000000 24 C 7.823417 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632887 7.946836 0.000000 26 C 8.830235 3.025627 11.106181 1.403779 9.024792 27 C 8.032856 3.778118 9.783948 1.403216 7.807803 28 C 9.876297 4.409610 12.213750 2.425955 9.857729 29 C 9.167428 4.960032 11.019382 2.426837 8.751948 30 C 10.034459 5.219198 12.180154 2.803776 9.737843 31 C 11.263316 6.624126 13.451897 4.232350 10.817649 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824894 6.132038 4.663784 3.871284 34 H 2.646806 4.614907 5.108097 6.065300 4.137732 35 H 6.410598 4.871280 5.727704 4.901453 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634063 5.932966 5.355657 7.593195 38 H 3.677150 5.671172 5.124531 5.635072 3.138958 39 H 4.687799 7.285975 3.372928 7.434841 4.276841 40 H 5.058136 8.515188 2.162733 9.989962 6.336337 41 H 5.779373 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945165 5.175755 8.213054 3.150613 43 H 7.615000 1.080595 9.826187 2.948847 8.471495 44 H 3.136743 8.480609 6.223373 8.508396 1.081491 45 H 8.948821 2.727888 11.342880 2.165832 9.369432 46 H 7.466723 4.044492 8.888296 2.147339 7.141205 47 H 10.706372 5.068262 13.198811 3.408811 10.746597 48 H 9.522081 5.902193 11.179460 3.409985 8.886787 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810525 6.141260 8.078492 7.520829 8.394509 33 H 5.708996 5.019917 6.821918 6.254580 7.062812 34 H 7.066308 6.557749 8.293665 7.863595 8.651889 35 H 6.254997 4.669770 7.192702 5.859579 7.028237 36 H 7.706563 6.350936 8.763829 7.593393 8.719444 37 H 6.541215 5.516457 7.632892 6.771310 7.738051 38 H 6.935120 5.328761 7.797746 6.404058 7.570794 39 H 8.812850 7.053866 9.703378 8.130890 9.404701 40 H 11.149480 10.261829 12.389680 11.593942 12.599081 41 H 11.223922 9.516646 12.161605 10.598262 11.881843 42 H 9.152582 8.580195 10.278441 9.770478 10.565484 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583785 8.221574 10.304600 9.045230 10.061237 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382583 3.251913 0.000000 34 H 10.015054 2.606381 1.778881 0.000000 35 H 8.269186 3.059450 4.266258 4.749374 0.000000 36 H 9.998159 2.496839 4.716690 4.527047 1.776031 37 H 9.045697 2.473871 4.854808 4.877635 1.774132 38 H 8.740650 4.034336 2.600976 3.460924 3.492643 39 H 10.555176 4.319270 4.530194 4.581161 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438285 41 H 13.028271 5.806231 6.602098 6.116078 5.556463 42 H 11.840164 4.914938 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667251 5.397761 5.926849 44 H 11.044486 6.969115 4.766332 5.189954 7.122256 45 H 4.580836 6.844877 5.868264 7.052308 6.736071 46 H 4.596569 5.573801 4.582416 6.085441 3.783597 47 H 2.676179 8.956407 7.685786 9.113593 8.221463 48 H 2.676178 8.048917 6.775395 8.409873 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990166 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420188 7.187039 4.508454 5.357789 4.701602 43 H 6.815405 5.592373 6.667631 8.347283 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154563 45 H 8.031592 6.781823 7.433642 9.307546 11.178273 46 H 5.501260 4.870140 4.465346 6.052582 9.516702 47 H 9.757916 8.562265 8.810766 10.753824 13.285716 48 H 7.826648 7.162437 6.520264 8.117462 11.943685 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807187 4.167815 9.291425 0.000000 45 H 11.654932 9.149004 2.249730 10.010167 0.000000 46 H 8.508138 8.074599 4.798811 7.531754 4.298448 47 H 13.207333 11.061450 4.700636 11.199020 2.451514 48 H 10.550407 10.211786 6.348173 9.065258 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115175446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3388 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2716 1530. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000462 -0.000003140 -0.000002109 2 9 0.000000310 -0.000002320 -0.000000772 3 9 -0.000000143 0.000001418 -0.000000207 4 8 -0.000000205 0.000001484 0.000000607 5 7 0.000000068 -0.000001049 0.000002862 6 7 0.000000059 -0.000000232 -0.000001370 7 7 -0.000000230 0.000000391 0.000003784 8 7 -0.000000083 -0.000001061 0.000005227 9 7 -0.000000260 0.000002450 -0.000000039 10 6 0.000000017 0.000000102 0.000000072 11 6 0.000000148 -0.000000403 -0.000001646 12 6 0.000000110 -0.000001343 0.000001322 13 6 -0.000000030 0.000000411 0.000000034 14 6 -0.000000022 0.000001095 -0.000002852 15 6 0.000000165 -0.000001062 -0.000001665 16 6 0.000000103 -0.000000795 -0.000000368 17 6 -0.000000303 0.000001989 0.000000276 18 6 0.000000240 -0.000001194 -0.000001454 19 6 0.000000065 -0.000000482 -0.000000507 20 6 -0.000000284 0.000002342 0.000000289 21 6 0.000000063 -0.000001864 0.000003867 22 6 0.000000404 -0.000002811 -0.000001869 23 6 -0.000000137 0.000001096 -0.000000163 24 6 0.000000110 -0.000000443 -0.000001167 25 6 -0.000000186 0.000000189 0.000005144 26 6 0.000000201 -0.000001352 -0.000001305 27 6 -0.000000118 0.000001221 -0.000000700 28 6 0.000000114 -0.000000621 -0.000001004 29 6 -0.000000206 0.000001989 -0.000000450 30 6 -0.000000084 0.000001059 -0.000000578 31 6 -0.000000294 0.000001788 -0.000000233 32 1 0.000000234 -0.000001348 -0.000002133 33 1 0.000000125 -0.000001501 0.000001433 34 1 0.000000263 -0.000002511 0.000000889 35 1 -0.000000154 0.000002073 -0.000002449 36 1 -0.000000085 0.000001575 -0.000002914 37 1 0.000000069 0.000000722 -0.000004102 38 1 -0.000000254 0.000001540 0.000001806 39 1 -0.000000372 0.000002945 0.000000657 40 1 0.000000207 -0.000001455 -0.000000816 41 1 -0.000000446 0.000003565 0.000000546 42 1 0.000000219 -0.000003055 0.000003478 43 1 0.000000541 -0.000003810 -0.000002020 44 1 -0.000000380 0.000001183 0.000006092 45 1 0.000000374 -0.000002652 -0.000001622 46 1 -0.000000210 0.000001937 -0.000000655 47 1 0.000000201 -0.000001335 -0.000001103 48 1 -0.000000386 0.000003271 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 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 0.000000015 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= 1.64D-11 DEPred=-1.03D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.09402664D-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: 0.63618 0.36382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 0.00000 -0.00000 0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 0.00000 -0.00000 0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21201 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 -0.00000 -0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 -0.00000 0.00000 -0.00000 0.00000 2.12547 A64 2.08609 0.00000 -0.00000 0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 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0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92412 0.00000 0.00000 -0.00000 -0.00000 -0.92412 D31 1.24691 -0.00000 0.00000 -0.00000 -0.00000 1.24691 D32 -2.98850 0.00000 0.00000 -0.00000 -0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 -0.82320 -0.00000 0.00000 -0.00000 -0.00000 -0.82320 D35 1.22457 0.00000 0.00000 -0.00000 -0.00000 1.22457 D36 1.17208 0.00000 0.00000 -0.00000 -0.00000 1.17208 D37 -2.94007 -0.00000 0.00000 -0.00000 -0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 -0.00000 -0.00000 -0.89230 D39 1.15756 -0.00000 -0.00000 -0.00000 -0.00000 1.15756 D40 -0.92707 0.00000 -0.00000 -0.00000 -0.00000 -0.92707 D41 -3.02710 -0.00000 -0.00000 -0.00000 -0.00000 -3.02710 D42 -3.07494 -0.00000 -0.00000 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-0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D88 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D89 -3.11767 0.00000 0.00001 0.00000 0.00001 -3.11766 D90 0.02427 0.00000 0.00001 0.00000 0.00001 0.02428 D91 0.02305 0.00000 0.00001 0.00000 0.00001 0.02306 D92 -3.11819 0.00000 0.00001 0.00000 0.00001 -3.11818 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 -0.00000 0.00000 0.00240 D103 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D104 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D106 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D110 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D111 3.13960 0.00000 -0.00000 -0.00000 -0.00000 3.13960 D112 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.795648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714667 2.562757 2 9 0 -3.569175 -1.142510 1.732026 3 9 0 -7.010380 -1.112133 -1.438035 4 8 0 -0.873535 0.290058 -1.258580 5 7 0 -2.130553 2.040722 0.730546 6 7 0 1.550234 -1.017783 0.229942 7 7 0 -1.823199 2.743062 -0.382396 8 7 0 -3.484577 3.761607 0.750834 9 7 0 8.660752 0.930125 -1.670607 10 6 0 -1.561270 -0.209895 -0.138843 11 6 0 -0.886742 -1.562348 0.256226 12 6 0 -1.438027 0.801600 1.025501 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513838 -0.940639 15 6 0 0.478389 -1.383430 0.866271 16 6 0 -3.968977 -0.907370 0.461946 17 6 0 -3.519362 -0.242654 -1.770085 18 6 0 2.652131 -0.968644 1.055300 19 6 0 -5.304183 -1.134729 0.170915 20 6 0 -4.851017 -0.456753 -2.113539 21 6 0 -3.121971 2.659734 1.390056 22 6 0 2.404190 -1.316173 2.361075 23 6 0 -5.722442 -0.899765 -1.130609 24 6 0 3.948815 -0.565556 0.491505 25 6 0 -2.665495 3.762674 -0.326748 26 6 0 5.113886 -0.523080 1.273427 27 6 0 4.033623 -0.211637 -0.863693 28 6 0 6.325800 -0.139694 0.723535 29 6 0 5.240592 0.173381 -1.425477 30 6 0 6.396678 0.211799 -0.633149 31 6 0 7.644514 0.607692 -1.204987 32 1 0 -1.527092 -2.012023 1.021018 33 1 0 -0.380018 1.026584 1.182306 34 1 0 -1.859191 0.401375 1.947536 35 1 0 -0.152174 -2.100699 -1.710643 36 1 0 -1.796860 -2.678085 -1.370173 37 1 0 -0.403986 -3.479852 -0.623413 38 1 0 -1.072146 1.245334 -1.315329 39 1 0 -2.815609 0.095421 -2.522216 40 1 0 -5.989094 -1.482404 0.935024 41 1 0 -5.210903 -0.286367 -3.121925 42 1 0 -3.535377 2.283109 2.315327 43 1 0 3.087302 -1.361163 3.197148 44 1 0 -2.679781 4.528952 -1.089792 45 1 0 5.081119 -0.792691 2.323751 46 1 0 3.135069 -0.242894 -1.469304 47 1 0 7.219529 -0.111066 1.337591 48 1 0 5.294169 0.445132 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130623 4.811782 7 N 5.930787 4.755721 6.548568 2.772507 1.351440 8 N 7.156591 5.002025 6.401233 4.786120 2.189804 9 N 9.352697 12.862536 15.805356 9.564626 11.110860 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081970 6.380810 2.822688 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660019 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959379 3.843695 6.111040 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140560 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200955 6.618802 25 C 7.072920 5.395925 6.623951 4.017274 2.090252 26 C 4.702433 8.717198 12.437718 6.551447 7.703875 27 C 4.977163 8.087448 11.095529 4.948518 6.753650 28 C 6.077530 9.996661 13.545173 7.479565 8.732936 29 C 6.294673 9.450576 12.318239 6.117517 7.903744 30 C 6.767082 10.331816 13.496289 7.297484 8.827133 31 C 8.191656 11.723313 14.757304 8.524137 10.067363 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271144 3.895881 7.443252 2.596912 2.072905 34 H 3.416388 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934448 2.537802 5.198534 36 H 4.784363 3.888795 5.444043 3.110442 5.176051 37 H 3.821341 4.585813 7.064994 3.851770 5.940621 38 H 5.208335 4.606878 6.390253 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325148 3.851489 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475090 6.139303 4.881646 2.131621 43 H 2.446120 6.819317 11.113511 6.186135 6.699474 44 H 8.006086 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677563 12.667179 7.033018 7.910420 46 H 4.909700 7.483630 10.182667 4.049364 6.146627 47 H 6.775565 10.845072 14.532603 8.508742 9.613674 48 H 7.118542 9.938481 12.445924 6.288308 8.242816 6 7 8 9 10 6 N 0.000000 7 N 5.089103 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717251 12.703924 0.000000 10 C 3.235760 2.974539 4.501496 10.398831 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587865 2.428952 3.609079 10.453270 1.547258 13 C 4.676124 3.424843 4.416671 11.841365 1.535096 14 C 3.026080 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525188 4.317746 4.702919 12.939637 2.577686 17 C 5.504701 3.703667 4.731845 12.236849 2.548755 18 C 1.377609 5.989350 7.754171 6.865815 4.444595 19 C 6.855668 5.240292 5.255604 14.236369 3.867901 20 C 6.839786 4.733218 5.278859 13.589978 3.844840 21 C 6.058011 2.198941 1.324467 12.296006 3.606674 22 C 2.315168 6.471078 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502387 14.509182 4.332998 24 C 2.454815 6.710202 8.605051 5.395752 5.557416 25 C 6.398049 1.323694 1.353544 11.752155 4.127460 26 C 3.746092 7.844271 9.621082 4.833156 6.830102 27 C 2.830747 6.577557 8.655444 4.833741 5.641652 28 C 4.880646 8.714331 10.557670 3.511186 7.934387 29 C 4.216399 7.588704 9.681956 3.511444 6.933084 30 C 5.073935 8.604449 10.590361 2.591977 7.984428 31 C 6.468496 9.740331 11.731542 1.163402 9.303310 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480714 2.160943 34 H 4.072875 3.303540 3.919839 11.137312 2.194398 35 H 2.799424 5.293259 7.178469 9.319611 2.833946 36 H 4.064481 5.510466 6.986894 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134791 3.502390 38 H 3.792945 1.917716 4.052220 9.744479 1.934181 39 H 5.279600 3.545943 4.959970 11.538146 2.710545 40 H 7.586467 6.078227 5.814309 15.074070 4.730549 41 H 7.581752 5.306505 5.862129 14.000321 4.714281 42 H 6.411564 3.228129 2.153178 12.902084 4.016854 43 H 3.359286 7.332859 8.684286 7.746507 5.836392 44 H 7.099365 2.103221 2.150446 11.912035 4.961052 45 H 4.111186 8.215498 9.827861 5.633539 7.108119 46 H 2.449407 5.889120 8.048898 5.652403 4.881272 47 H 5.847215 9.637185 11.398235 3.494347 8.904609 48 H 4.844644 7.766199 9.923077 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532363 24 C 4.942830 5.583219 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147331 26 C 6.174327 6.689081 8.337986 6.625889 4.732209 27 C 5.223852 5.876620 7.086701 5.359252 4.123780 28 C 7.366349 7.826509 9.445897 7.697997 5.979922 29 C 6.586737 7.141842 8.356894 6.633963 5.509478 30 C 7.548960 8.030043 9.459899 7.706664 6.310242 31 C 8.923371 9.354423 10.760409 9.011870 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092845 3.427755 5.608325 6.468606 41 H 5.633684 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465547 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835677 8.595080 6.947586 4.863984 46 H 4.570928 5.313025 6.256324 4.578589 3.716677 47 H 8.305853 8.711121 10.422619 8.681136 6.876337 48 H 7.049106 7.595971 8.616035 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309092 6.827697 4.543820 4.997726 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809784 1.470284 9.276028 9.177970 25 C 4.912271 4.342230 7.250694 5.585238 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141435 7.607239 2.482764 9.440187 8.975468 28 C 10.326673 10.156573 3.780619 11.685546 11.535630 29 C 9.462903 8.776596 3.762792 10.744854 10.134647 30 C 10.483251 9.991346 4.273867 11.805498 11.364381 31 C 11.829930 11.210466 5.702423 13.137651 12.573655 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631940 5.471890 5.749149 34 H 2.893266 4.122093 4.798443 4.169408 5.116614 35 H 4.551062 3.846274 4.098306 5.569251 4.994398 36 H 3.348161 3.009695 5.347768 4.130159 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899962 4.938807 5.077771 4.220676 39 H 3.352770 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803158 7.102592 4.405541 5.371462 43 H 7.581447 8.341012 2.220576 8.923361 9.593658 44 H 5.798578 4.892435 7.953255 6.368213 5.533496 45 H 9.240330 9.540981 2.745890 10.611606 10.883461 46 H 7.391801 6.661226 2.670874 8.643302 8.014883 47 H 11.250934 11.180284 4.655777 12.619523 12.558976 48 H 9.811075 8.868338 4.630101 11.037149 10.191585 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078015 8.854795 0.000000 24 C 7.823420 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632890 7.946836 0.000000 26 C 8.830246 3.025628 11.106182 1.403779 9.024800 27 C 8.032850 3.778118 9.783944 1.403216 7.807793 28 C 9.876307 4.409611 12.213751 2.425955 9.857736 29 C 9.167423 4.960032 11.019379 2.426836 8.751939 30 C 10.034462 5.219198 12.180152 2.803776 9.737842 31 C 11.263318 6.624126 13.451895 4.232350 10.817647 32 H 4.950268 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824895 6.132039 4.663787 3.871284 34 H 2.646806 4.614911 5.108097 6.065304 4.137732 35 H 6.410598 4.871279 5.727702 4.901452 6.527717 36 H 6.153625 5.781508 4.316249 6.398547 6.582296 37 H 7.009709 4.634062 5.932965 5.355656 7.593195 38 H 3.677149 5.671170 5.124532 5.635070 3.138957 39 H 4.687797 7.285975 3.372928 7.434839 4.276839 40 H 5.058137 8.515190 2.162733 9.989963 6.336341 41 H 5.779370 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945169 5.175753 8.213059 3.150613 43 H 7.615003 1.080595 9.826188 2.948847 8.471495 44 H 3.136743 8.480608 6.223377 8.508395 1.081491 45 H 8.948839 2.727888 11.342884 2.165832 9.369446 46 H 7.466709 4.044491 8.888290 2.147339 7.141187 47 H 10.706386 5.068263 13.198813 3.408811 10.746608 48 H 9.522070 5.902193 11.179455 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394508 33 H 5.709005 5.019913 6.821926 6.254577 7.062815 34 H 7.066317 6.557747 8.293673 7.863594 8.651892 35 H 6.254993 4.669772 7.192699 5.859580 7.028236 36 H 7.706560 6.350938 8.763826 7.593395 8.719443 37 H 6.541209 5.516461 7.632886 6.771313 7.738050 38 H 6.935123 5.328753 7.797748 6.404051 7.570792 39 H 8.812850 7.053861 9.703378 8.130884 9.404698 40 H 11.149483 10.261827 12.389682 11.593939 12.599080 41 H 11.223922 9.516641 12.161604 10.598257 11.881839 42 H 9.152595 8.580191 10.278452 9.770475 10.565488 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221562 10.304605 9.045219 10.061234 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382586 3.251912 0.000000 34 H 10.015057 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266259 4.749374 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854809 4.877635 1.774132 38 H 8.740647 4.034336 2.600976 3.460924 3.492644 39 H 10.555173 4.319271 4.530194 4.581160 3.546192 40 H 13.957916 4.494147 6.149626 4.650796 6.438283 41 H 13.028267 5.806232 6.602098 6.116077 5.556461 42 H 11.840168 4.914938 3.580346 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397765 5.926849 44 H 11.044483 6.969115 4.766331 5.189954 7.122255 45 H 4.580836 6.844877 5.868277 7.052321 6.736066 46 H 4.596569 5.573802 4.582406 6.085434 3.783603 47 H 2.676179 8.956407 7.685797 9.113604 8.221458 48 H 2.676178 8.048918 6.775389 8.409869 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171338 4.712107 2.412165 0.000000 40 H 4.931370 6.132859 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508453 5.357786 4.701601 43 H 6.815405 5.592372 6.667629 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661168 7.154567 45 H 8.031586 6.781813 7.433648 9.307548 11.178277 46 H 5.501264 4.870149 4.465332 6.052574 9.516698 47 H 9.757911 8.562257 8.810770 10.753824 13.285719 48 H 7.826651 7.162443 6.520253 8.117455 11.943681 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807188 4.167815 9.291423 0.000000 45 H 11.654934 9.149023 2.249730 10.010181 0.000000 46 H 8.508132 8.074588 4.798810 7.531734 4.298448 47 H 13.207333 11.061466 4.700637 11.199030 2.451514 48 H 10.550399 10.211778 6.348173 9.065239 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115053218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3360 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000455 -0.000003132 -0.000002123 2 9 0.000000310 -0.000002322 -0.000000760 3 9 -0.000000149 0.000001414 -0.000000208 4 8 -0.000000200 0.000001467 0.000000584 5 7 0.000000038 -0.000001034 0.000002932 6 7 0.000000098 -0.000000232 -0.000001357 7 7 -0.000000195 0.000000391 0.000003713 8 7 -0.000000038 -0.000001119 0.000005221 9 7 -0.000000311 0.000002433 -0.000000016 10 6 0.000000013 0.000000057 0.000000093 11 6 0.000000114 -0.000000369 -0.000001673 12 6 0.000000114 -0.000001375 0.000001315 13 6 -0.000000022 0.000000437 -0.000000004 14 6 -0.000000020 0.000001088 -0.000002853 15 6 0.000000179 -0.000001088 -0.000001641 16 6 0.000000081 -0.000000796 -0.000000353 17 6 -0.000000279 0.000001987 0.000000298 18 6 0.000000216 -0.000001188 -0.000001459 19 6 0.000000063 -0.000000483 -0.000000516 20 6 -0.000000314 0.000002339 0.000000287 21 6 0.000000036 -0.000001846 0.000003873 22 6 0.000000421 -0.000002820 -0.000001874 23 6 -0.000000106 0.000001107 -0.000000150 24 6 0.000000106 -0.000000441 -0.000001157 25 6 -0.000000241 0.000000247 0.000005176 26 6 0.000000179 -0.000001353 -0.000001297 27 6 -0.000000131 0.000001216 -0.000000719 28 6 0.000000089 -0.000000641 -0.000000901 29 6 -0.000000298 0.000001964 -0.000000493 30 6 -0.000000134 0.000001048 -0.000000560 31 6 -0.000000083 0.000001855 -0.000000329 32 1 0.000000242 -0.000001351 -0.000002132 33 1 0.000000130 -0.000001493 0.000001433 34 1 0.000000261 -0.000002513 0.000000895 35 1 -0.000000154 0.000002074 -0.000002447 36 1 -0.000000085 0.000001574 -0.000002913 37 1 0.000000069 0.000000725 -0.000004103 38 1 -0.000000268 0.000001549 0.000001818 39 1 -0.000000371 0.000002945 0.000000645 40 1 0.000000212 -0.000001455 -0.000000818 41 1 -0.000000444 0.000003568 0.000000541 42 1 0.000000235 -0.000003041 0.000003456 43 1 0.000000533 -0.000003810 -0.000002019 44 1 -0.000000375 0.000001176 0.000006089 45 1 0.000000386 -0.000002632 -0.000001619 46 1 -0.000000197 0.000001926 -0.000000652 47 1 0.000000217 -0.000001319 -0.000001087 48 1 -0.000000379 0.000003267 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000016 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= -4.41D-11 DEPred=-1.80D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.06175479D-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: 0.60226 0.39774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 -0.00000 0.00000 0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 -0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 0.00000 -0.00000 0.00000 1.90847 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 0.00000 2.08609 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 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3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000004 0.000004 NO Predicted change in Energy=-6.879041D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714673 2.562755 2 9 0 -3.569174 -1.142508 1.732027 3 9 0 -7.010382 -1.112129 -1.438029 4 8 0 -0.873536 0.290055 -1.258583 5 7 0 -2.130550 2.040721 0.730545 6 7 0 1.550234 -1.017784 0.229941 7 7 0 -1.823198 2.743061 -0.382399 8 7 0 -3.484572 3.761608 0.750835 9 7 0 8.660750 0.930132 -1.670602 10 6 0 -1.561270 -0.209897 -0.138845 11 6 0 -0.886743 -1.562350 0.256223 12 6 0 -1.438025 0.801599 1.025499 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805338 -2.513840 -0.940642 15 6 0 0.478389 -1.383433 0.866269 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519364 -0.242655 -1.770085 18 6 0 2.652130 -0.968647 1.055299 19 6 0 -5.304183 -1.134725 0.170918 20 6 0 -4.851020 -0.456752 -2.113536 21 6 0 -3.121966 2.659735 1.390057 22 6 0 2.404189 -1.316178 2.361073 23 6 0 -5.722444 -0.899762 -1.130606 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665493 3.762673 -0.326750 26 6 0 5.113883 -0.523075 1.273429 27 6 0 4.033623 -0.211641 -0.863694 28 6 0 6.325798 -0.139687 0.723538 29 6 0 5.240592 0.173379 -1.425476 30 6 0 6.396677 0.211803 -0.633146 31 6 0 7.644513 0.607698 -1.204984 32 1 0 -1.527092 -2.012025 1.021015 33 1 0 -0.380015 1.026582 1.182302 34 1 0 -1.859187 0.401374 1.947534 35 1 0 -0.152174 -2.100701 -1.710646 36 1 0 -1.796861 -2.678085 -1.370176 37 1 0 -0.403988 -3.479854 -0.623416 38 1 0 -1.072146 1.245332 -1.315332 39 1 0 -2.815611 0.095419 -2.522217 40 1 0 -5.989094 -1.482399 0.935029 41 1 0 -5.210906 -0.286366 -3.121923 42 1 0 -3.535369 2.283111 2.315329 43 1 0 3.087302 -1.361170 3.197146 44 1 0 -2.679779 4.528950 -1.089794 45 1 0 5.081116 -0.792683 2.323754 46 1 0 3.135071 -0.242901 -1.469306 47 1 0 7.219525 -0.111055 1.337596 48 1 0 5.294170 0.445128 -2.474389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076027 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811780 7 N 5.930790 4.755719 6.548566 2.772506 1.351440 8 N 7.156592 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862533 15.805357 9.564626 11.110854 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386117 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380812 2.822688 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660016 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618798 25 C 7.072922 5.395924 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437717 6.551447 7.703868 27 C 4.977163 8.087447 11.095531 4.948520 6.753648 28 C 6.077530 9.996657 13.545173 7.479564 8.732929 29 C 6.294673 9.450575 12.318241 6.117518 7.903741 30 C 6.767082 10.331814 13.496291 7.297485 8.827128 31 C 8.191656 11.723311 14.757305 8.524137 10.067357 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416388 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888798 5.444045 3.110440 5.176052 37 H 3.821340 4.585815 7.064995 3.851770 5.940621 38 H 5.208338 4.606878 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866901 3.475090 6.139306 4.881646 2.131621 43 H 2.446120 6.819314 11.113509 6.186137 6.699474 44 H 8.006089 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677559 12.667177 7.033017 7.910412 46 H 4.909700 7.483630 10.182669 4.049367 6.146628 47 H 6.775565 10.845068 14.532602 8.508741 9.613665 48 H 7.118542 9.938480 12.445927 6.288309 8.242814 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961551 2.254290 0.000000 9 N 7.613534 10.717246 12.703916 0.000000 10 C 3.235759 2.974539 4.501497 10.398829 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587862 2.428952 3.609079 10.453265 1.547258 13 C 4.676124 3.424841 4.416672 11.841365 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939636 2.577686 17 C 5.504702 3.703666 4.731846 12.236850 2.548755 18 C 1.377609 5.989350 7.754168 6.865816 4.444594 19 C 6.855668 5.240290 5.255604 14.236369 3.867901 20 C 6.839787 4.733216 5.278860 13.589980 3.844841 21 C 6.058008 2.198941 1.324467 12.295998 3.606674 22 C 2.315168 6.471079 7.940673 7.774630 4.816463 23 C 7.399787 5.388328 5.502387 14.509183 4.332998 24 C 2.454815 6.710200 8.605047 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752149 4.127460 26 C 3.746092 7.844266 9.621073 4.833156 6.830100 27 C 2.830747 6.577558 8.655442 4.833741 5.641652 28 C 4.880646 8.714326 10.557661 3.511186 7.934385 29 C 4.216399 7.588703 9.681953 3.511445 6.933084 30 C 5.073935 8.604446 10.590354 2.591977 7.984427 31 C 6.468496 9.740327 11.731535 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968549 2.734478 4.159905 9.480707 2.160943 34 H 4.072872 3.303541 3.919839 11.137306 2.194398 35 H 2.799425 5.293259 7.178470 9.319614 2.833946 36 H 4.064482 5.510464 6.986895 11.066667 2.768327 37 H 3.257145 6.387247 7.988576 10.134795 3.502390 38 H 3.792946 1.917716 4.052221 9.744478 1.934181 39 H 5.279601 3.545943 4.959972 11.538148 2.710545 40 H 7.586466 6.078224 5.814307 15.074069 4.730549 41 H 7.581753 5.306504 5.862131 14.000324 4.714281 42 H 6.411560 3.228129 2.153178 12.902075 4.016855 43 H 3.359286 7.332862 8.684286 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912030 4.961052 45 H 4.111186 8.215492 9.827851 5.633539 7.108116 46 H 2.449407 5.889123 8.048900 5.652403 4.881274 47 H 5.847215 9.637179 11.398224 3.494347 8.904606 48 H 4.844644 7.766200 9.923076 3.495020 7.271924 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634286 6.129013 5.439128 22 C 3.914234 4.585994 6.197328 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583215 7.054537 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689075 8.337985 6.625891 4.732209 27 C 5.223852 5.876618 7.086702 5.359253 4.123780 28 C 7.366349 7.826502 9.445896 7.698000 5.979922 29 C 6.586737 7.141839 8.356894 6.633965 5.509478 30 C 7.548960 8.030038 9.459898 7.706666 6.310242 31 C 8.923371 9.354418 10.760409 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239837 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733059 3.787209 3.751526 39 H 3.766758 3.870752 2.131092 3.653876 4.951694 40 H 5.147927 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943555 6.408210 5.626151 43 H 4.947982 5.465546 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835670 8.595077 6.947590 4.863984 46 H 4.570928 5.313025 6.256326 4.578589 3.716677 47 H 8.305854 8.711114 10.422617 8.681139 6.876337 48 H 7.049106 7.595969 8.616037 6.950674 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826214 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827693 4.543820 4.997728 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925220 7.809785 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250693 5.585236 5.076680 26 C 9.127131 9.158306 2.511244 10.494082 10.524981 27 C 8.141435 7.607241 2.482764 9.440187 8.975470 28 C 10.326671 10.156573 3.780618 11.685544 11.535630 29 C 9.462903 8.776598 3.762792 10.744855 10.134650 30 C 10.483250 9.991347 4.273867 11.805498 11.364382 31 C 11.829929 11.210467 5.702423 13.137651 12.573657 32 H 2.737813 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893266 4.122093 4.798440 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220676 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102587 4.405543 5.371465 43 H 7.581445 8.341012 2.220576 8.923359 9.593657 44 H 5.798576 4.892434 7.953254 6.368211 5.533494 45 H 9.240327 9.540980 2.745890 10.611603 10.883460 46 H 7.391803 6.661229 2.670874 8.643304 8.014887 47 H 11.250931 11.180283 4.655777 12.619521 12.558976 48 H 9.811075 8.868341 4.630101 11.037150 10.191589 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823415 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632888 7.946833 0.000000 26 C 8.830237 3.025627 11.106181 1.403779 9.024794 27 C 8.032848 3.778118 9.783946 1.403216 7.807793 28 C 9.876297 4.409610 12.213750 2.425955 9.857729 29 C 9.167419 4.960032 11.019380 2.426836 8.751937 30 C 10.034454 5.219198 12.180153 2.803776 9.737837 31 C 11.263310 6.624126 13.451895 4.232350 10.817642 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824895 6.132038 4.663782 3.871284 34 H 2.646806 4.614908 5.108097 6.065299 4.137732 35 H 6.410598 4.871280 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634062 5.932966 5.355658 7.593195 38 H 3.677149 5.671173 5.124531 5.635071 3.138957 39 H 4.687799 7.285976 3.372928 7.434841 4.276841 40 H 5.058137 8.515188 2.162733 9.989961 6.336339 41 H 5.779373 9.439991 2.145523 9.850649 5.539570 42 H 1.081145 6.945166 5.175755 8.213052 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471496 44 H 3.136743 8.480610 6.223374 8.508393 1.081491 45 H 8.948828 2.727888 11.342882 2.165832 9.369439 46 H 7.466710 4.044492 8.888293 2.147339 7.141190 47 H 10.706375 5.068263 13.198812 3.408811 10.746599 48 H 9.522068 5.902193 11.179457 3.409985 8.886771 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019910 6.821918 6.254573 7.062808 34 H 7.066310 6.557744 8.293666 7.863590 8.651886 35 H 6.254996 4.669773 7.192701 5.859582 7.028238 36 H 7.706562 6.350939 8.763829 7.593396 8.719445 37 H 6.541213 5.516462 7.632891 6.771315 7.738054 38 H 6.935122 5.328755 7.797746 6.404052 7.570791 39 H 8.812851 7.053864 9.703378 8.130887 9.404699 40 H 11.149481 10.261827 12.389680 11.593940 12.599079 41 H 11.223922 9.516644 12.161605 10.598260 11.881842 42 H 9.152584 8.580187 10.278441 9.770470 10.565479 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583787 8.221563 10.304599 9.045218 10.061230 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382579 3.251913 0.000000 34 H 10.015051 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045699 2.473871 4.854808 4.877635 1.774132 38 H 8.740646 4.034336 2.600976 3.460924 3.492643 39 H 10.555175 4.319270 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438285 41 H 13.028269 5.806231 6.602098 6.116077 5.556463 42 H 11.840159 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143131 4.667252 5.397763 5.926849 44 H 11.044478 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868269 7.052313 6.736069 46 H 4.596569 5.573802 4.582405 6.085434 3.783603 47 H 2.676179 8.956407 7.685788 9.113596 8.221461 48 H 2.676178 8.048918 6.775386 8.409866 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712107 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508453 5.357789 4.701602 43 H 6.815405 5.592372 6.667632 8.347283 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031589 6.781819 7.433646 9.307548 11.178274 46 H 5.501264 4.870148 4.465336 6.052578 9.516699 47 H 9.757915 8.562262 8.810768 10.753825 13.285717 48 H 7.826651 7.162444 6.520255 8.117458 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807187 4.167815 9.291426 0.000000 45 H 11.654933 9.149010 2.249730 10.010174 0.000000 46 H 8.508136 8.074588 4.798810 7.531738 4.298448 47 H 13.207334 11.061453 4.700637 11.199022 2.451514 48 H 10.550404 10.211775 6.348173 9.065241 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115751375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2338 1770. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003140 -0.000002094 2 9 0.000000308 -0.000002323 -0.000000771 3 9 -0.000000135 0.000001414 -0.000000206 4 8 -0.000000207 0.000001475 0.000000611 5 7 0.000000070 -0.000001051 0.000002883 6 7 0.000000102 -0.000000239 -0.000001351 7 7 -0.000000202 0.000000420 0.000003752 8 7 -0.000000063 -0.000001103 0.000005219 9 7 -0.000000329 0.000002420 -0.000000010 10 6 0.000000028 0.000000091 0.000000066 11 6 0.000000138 -0.000000397 -0.000001665 12 6 0.000000121 -0.000001362 0.000001319 13 6 -0.000000016 0.000000425 0.000000023 14 6 -0.000000022 0.000001095 -0.000002855 15 6 0.000000175 -0.000001060 -0.000001659 16 6 0.000000084 -0.000000802 -0.000000345 17 6 -0.000000307 0.000001994 0.000000266 18 6 0.000000240 -0.000001188 -0.000001486 19 6 0.000000063 -0.000000484 -0.000000520 20 6 -0.000000298 0.000002339 0.000000299 21 6 0.000000010 -0.000001839 0.000003884 22 6 0.000000418 -0.000002798 -0.000001893 23 6 -0.000000131 0.000001098 -0.000000165 24 6 0.000000115 -0.000000440 -0.000001154 25 6 -0.000000202 0.000000198 0.000005163 26 6 0.000000110 -0.000001364 -0.000001322 27 6 -0.000000157 0.000001199 -0.000000639 28 6 0.000000081 -0.000000680 -0.000000791 29 6 -0.000000396 0.000001972 -0.000000559 30 6 -0.000000193 0.000001024 -0.000000532 31 6 0.000000085 0.000001913 -0.000000404 32 1 0.000000233 -0.000001350 -0.000002128 33 1 0.000000126 -0.000001496 0.000001434 34 1 0.000000257 -0.000002515 0.000000896 35 1 -0.000000156 0.000002073 -0.000002446 36 1 -0.000000084 0.000001575 -0.000002912 37 1 0.000000070 0.000000724 -0.000004101 38 1 -0.000000258 0.000001546 0.000001810 39 1 -0.000000369 0.000002949 0.000000659 40 1 0.000000211 -0.000001459 -0.000000818 41 1 -0.000000444 0.000003568 0.000000546 42 1 0.000000226 -0.000003055 0.000003461 43 1 0.000000532 -0.000003809 -0.000002020 44 1 -0.000000375 0.000001185 0.000006089 45 1 0.000000392 -0.000002644 -0.000001636 46 1 -0.000000187 0.000001944 -0.000000653 47 1 0.000000247 -0.000001329 -0.000001102 48 1 -0.000000360 0.000003284 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-9.15418001D-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: 0.46588 0.53412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 0.00000 0.00000 0.00000 3.30694 R2 3.23521 0.00000 -0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 0.00000 -0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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-0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D121 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D122 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-1.185862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714664 2.562758 2 9 0 -3.569175 -1.142511 1.732025 3 9 0 -7.010379 -1.112134 -1.438036 4 8 0 -0.873535 0.290059 -1.258579 5 7 0 -2.130554 2.040722 0.730548 6 7 0 1.550235 -1.017782 0.229942 7 7 0 -1.823201 2.743063 -0.382394 8 7 0 -3.484580 3.761606 0.750836 9 7 0 8.660754 0.930120 -1.670608 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256226 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457643 -0.476214 14 6 0 -0.805336 -2.513837 -0.940640 15 6 0 0.478390 -1.383429 0.866271 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519362 -0.242653 -1.770085 18 6 0 2.652131 -0.968643 1.055300 19 6 0 -5.304182 -1.134730 0.170914 20 6 0 -4.851017 -0.456752 -2.113539 21 6 0 -3.121974 2.659733 1.390058 22 6 0 2.404190 -1.316171 2.361075 23 6 0 -5.722442 -0.899765 -1.130610 24 6 0 3.948815 -0.565555 0.491505 25 6 0 -2.665497 3.762674 -0.326746 26 6 0 5.113886 -0.523078 1.273428 27 6 0 4.033624 -0.211640 -0.863694 28 6 0 6.325801 -0.139692 0.723535 29 6 0 5.240594 0.173376 -1.425478 30 6 0 6.396679 0.211797 -0.633150 31 6 0 7.644516 0.607689 -1.204989 32 1 0 -1.527091 -2.012023 1.021017 33 1 0 -0.380019 1.026585 1.182308 34 1 0 -1.859192 0.401374 1.947537 35 1 0 -0.152173 -2.100697 -1.710644 36 1 0 -1.796859 -2.678083 -1.370174 37 1 0 -0.403985 -3.479851 -0.623414 38 1 0 -1.072146 1.245336 -1.315328 39 1 0 -2.815608 0.095423 -2.522216 40 1 0 -5.989094 -1.482406 0.935023 41 1 0 -5.210902 -0.286366 -3.121926 42 1 0 -3.535380 2.283107 2.315327 43 1 0 3.087302 -1.361160 3.197148 44 1 0 -2.679783 4.528952 -1.089789 45 1 0 5.081118 -0.792685 2.323752 46 1 0 3.135071 -0.242899 -1.469306 47 1 0 7.219529 -0.111063 1.337592 48 1 0 5.294171 0.445124 -2.474392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753044 4.678899 0.000000 4 O 4.611094 4.273458 6.297556 0.000000 5 N 5.076024 3.633945 6.201286 2.932839 0.000000 6 N 2.562360 5.336681 8.722108 3.130623 4.811784 7 N 5.930785 4.755721 6.548569 2.772507 1.351440 8 N 7.156589 5.002025 6.401232 4.786120 2.189804 9 N 9.352698 12.862538 15.805357 9.564628 11.110865 10 C 3.861576 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672692 2.969938 6.386117 2.407769 1.449832 13 C 5.017677 2.372193 4.139043 2.420108 2.919233 14 C 3.916137 4.081970 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306950 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538005 6.260418 9.980051 4.400987 5.660020 19 C 6.536684 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661236 21 C 5.959378 3.843695 6.111039 4.205485 1.342028 22 C 1.711999 6.008906 10.154260 5.140559 5.872926 23 C 7.497775 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641463 11.141177 5.200955 6.618804 25 C 7.072918 5.395926 6.623950 4.017274 2.090252 26 C 4.702433 8.717199 12.437718 6.551447 7.703875 27 C 4.977163 8.087449 11.095529 4.948520 6.753654 28 C 6.077530 9.996662 13.545173 7.479565 8.732937 29 C 6.294672 9.450577 12.318240 6.117519 7.903749 30 C 6.767082 10.331817 13.496290 7.297486 8.827137 31 C 8.191656 11.723315 14.757305 8.524139 10.067367 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271142 3.895881 7.443252 2.596913 2.072905 34 H 3.416387 2.313886 6.347247 3.356052 2.059650 35 H 4.384924 4.944289 6.934447 2.537803 5.198534 36 H 4.784363 3.888794 5.444042 3.110443 5.176051 37 H 3.821343 4.585813 7.064993 3.851771 5.940621 38 H 5.208334 4.606878 6.390253 0.977354 2.436898 39 H 6.469734 4.494320 4.497749 2.325147 3.851488 40 H 6.938209 2.570359 2.609892 5.841443 5.229012 41 H 8.360958 5.195102 2.599133 4.755742 5.453937 42 H 5.866901 3.475089 6.139302 4.881645 2.131621 43 H 2.446120 6.819317 11.113511 6.186135 6.699474 44 H 8.006084 6.396808 7.120197 4.610774 3.131544 45 H 4.433168 8.677563 12.667179 7.033017 7.910419 46 H 4.909700 7.483632 10.182667 4.049367 6.146633 47 H 6.775565 10.845072 14.532602 8.508742 9.613674 48 H 7.118542 9.938483 12.445925 6.288310 8.242822 6 7 8 9 10 6 N 0.000000 7 N 5.089104 0.000000 8 N 6.961555 2.254290 0.000000 9 N 7.613534 10.717255 12.703930 0.000000 10 C 3.235760 2.974540 4.501496 10.398832 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587866 2.428952 3.609079 10.453274 1.547258 13 C 4.676124 3.424843 4.416670 11.841367 1.535096 14 C 3.026079 5.383557 7.029980 10.099532 2.553912 15 C 1.299024 4.887169 6.495371 8.873520 2.558837 16 C 5.525188 4.317746 4.702918 12.939638 2.577687 17 C 5.504702 3.703667 4.731844 12.236850 2.548755 18 C 1.377609 5.989351 7.754172 6.865816 4.444595 19 C 6.855669 5.240292 5.255603 14.236371 3.867901 20 C 6.839786 4.733218 5.278858 13.589979 3.844841 21 C 6.058013 2.198941 1.324467 12.296012 3.606673 22 C 2.315168 6.471077 7.940674 7.774630 4.816462 23 C 7.399787 5.388331 5.502386 14.509183 4.332998 24 C 2.454815 6.710203 8.605054 5.395752 5.557416 25 C 6.398051 1.323694 1.353544 11.752161 4.127460 26 C 3.746092 7.844271 9.621083 4.833157 6.830102 27 C 2.830747 6.577562 8.655449 4.833741 5.641654 28 C 4.880646 8.714332 10.557672 3.511186 7.934388 29 C 4.216399 7.588709 9.681962 3.511445 6.933086 30 C 5.073935 8.604453 10.590366 2.591977 7.984430 31 C 6.468496 9.740336 11.731548 1.163402 9.303311 32 H 3.329301 4.966698 6.102422 10.940440 2.143387 33 H 2.968555 2.734477 4.159905 9.480718 2.160943 34 H 4.072877 3.303541 3.919839 11.137316 2.194398 35 H 2.799423 5.293259 7.178469 9.319610 2.833946 36 H 4.064481 5.510466 6.986894 11.066664 2.768327 37 H 3.257142 6.387247 7.988575 10.134789 3.502390 38 H 3.792946 1.917716 4.052220 9.744482 1.934181 39 H 5.279601 3.545943 4.959969 11.538147 2.710545 40 H 7.586467 6.078227 5.814308 15.074071 4.730549 41 H 7.581752 5.306505 5.862128 14.000322 4.714281 42 H 6.411566 3.228129 2.153178 12.902090 4.016854 43 H 3.359285 7.332859 8.684286 7.746507 5.836392 44 H 7.099366 2.103221 2.150446 11.912041 4.961052 45 H 4.111186 8.215496 9.827860 5.633539 7.108118 46 H 2.449407 5.889126 8.048905 5.652403 4.881275 47 H 5.847215 9.637186 11.398237 3.494347 8.904609 48 H 4.844644 7.766206 9.923085 3.495020 7.271927 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456911 5.914940 4.280827 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804739 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585995 6.197328 4.757813 2.438784 23 C 5.074083 5.089171 2.798011 5.178730 6.532364 24 C 4.942830 5.583221 7.054538 5.333741 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689082 8.337986 6.625889 4.732209 27 C 5.223852 5.876623 7.086702 5.359251 4.123780 28 C 7.366349 7.826510 9.445898 7.697997 5.979922 29 C 6.586737 7.141846 8.356895 6.633962 5.509478 30 C 7.548960 8.030046 9.459900 7.706663 6.310242 31 C 8.923371 9.354426 10.760411 9.011870 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149986 2.577772 34 H 2.768104 1.089820 2.828876 4.236818 3.133519 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633684 5.711340 3.427793 5.397096 7.034011 42 H 5.103205 2.873568 3.943553 6.408208 5.626152 43 H 4.947982 5.465546 7.199424 5.796774 3.498558 44 H 6.490816 4.462014 5.036971 7.289491 6.982584 45 H 6.362578 6.835676 8.595079 6.947587 4.863984 46 H 4.570928 5.313030 6.256326 4.578587 3.716677 47 H 8.305853 8.711122 10.422619 8.681136 6.876337 48 H 7.049106 7.595975 8.616037 6.950672 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647924 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759379 1.391799 8.160931 2.425642 0.000000 21 C 3.781935 4.309091 6.827698 4.543819 4.997725 22 C 6.662662 7.301191 1.373789 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925222 7.809784 1.470284 9.276029 9.177970 25 C 4.912271 4.342230 7.250695 5.585238 5.076680 26 C 9.127134 9.158306 2.511244 10.494084 10.524981 27 C 8.141436 7.607240 2.482764 9.440187 8.975469 28 C 10.326674 10.156573 3.780618 11.685546 11.535630 29 C 9.462904 8.776597 3.762792 10.744855 10.134648 30 C 10.483252 9.991347 4.273867 11.805499 11.364381 31 C 11.829931 11.210467 5.702423 13.137652 12.573656 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631942 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022992 2.899962 4.938807 5.077771 4.220676 39 H 3.352771 1.084097 6.620199 3.867716 2.148209 40 H 2.152984 3.867062 8.657320 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715128 4.803157 7.102594 4.405540 5.371460 43 H 7.581447 8.341012 2.220576 8.923361 9.593657 44 H 5.798578 4.892435 7.953255 6.368213 5.533495 45 H 9.240330 9.540980 2.745890 10.611606 10.883461 46 H 7.391803 6.661227 2.670874 8.643303 8.014884 47 H 11.250934 11.180284 4.655777 12.619523 12.558976 48 H 9.811076 8.868340 4.630101 11.037150 10.191586 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078014 8.854795 0.000000 24 C 7.823423 2.538618 9.812042 0.000000 25 C 2.090996 7.662948 5.632889 7.946838 0.000000 26 C 8.830247 3.025627 11.106182 1.403779 9.024800 27 C 8.032855 3.778118 9.783945 1.403215 7.807798 28 C 9.876309 4.409610 12.213751 2.425955 9.857738 29 C 9.167428 4.960032 11.019379 2.426836 8.751945 30 C 10.034466 5.219198 12.180153 2.803776 9.737846 31 C 11.263323 6.624126 13.451895 4.232351 10.817653 32 H 4.950267 4.211287 4.844335 5.688427 6.038175 33 H 3.198226 3.824894 6.132038 4.663789 3.871284 34 H 2.646806 4.614911 5.108097 6.065306 4.137732 35 H 6.410597 4.871280 5.727701 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582296 37 H 7.009709 4.634062 5.932965 5.355655 7.593195 38 H 3.677149 5.671169 5.124532 5.635071 3.138957 39 H 4.687796 7.285974 3.372928 7.434839 4.276839 40 H 5.058137 8.515191 2.162733 9.989963 6.336341 41 H 5.779369 9.439991 2.145523 9.850648 5.539570 42 H 1.081145 6.945170 5.175751 8.213062 3.150613 43 H 7.615003 1.080595 9.826188 2.948846 8.471494 44 H 3.136743 8.480608 6.223376 8.508397 1.081491 45 H 8.948838 2.727888 11.342883 2.165832 9.369445 46 H 7.466716 4.044491 8.888291 2.147339 7.141194 47 H 10.706388 5.068263 13.198813 3.408811 10.746609 48 H 9.522077 5.902193 11.179456 3.409985 8.886779 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718376 2.452915 2.452771 1.428575 32 H 6.810524 6.141260 8.078491 7.520829 8.394508 33 H 5.709005 5.019918 6.821927 6.254582 7.062818 34 H 7.066318 6.557750 8.293674 7.863598 8.651895 35 H 6.254993 4.669771 7.192699 5.859579 7.028235 36 H 7.706560 6.350937 8.763826 7.593393 8.719443 37 H 6.541209 5.516458 7.632886 6.771311 7.738048 38 H 6.935123 5.328756 7.797748 6.404054 7.570794 39 H 8.812850 7.053862 9.703378 8.130885 9.404698 40 H 11.149483 10.261827 12.389682 11.593940 12.599081 41 H 11.223921 9.516641 12.161603 10.598258 11.881840 42 H 9.152596 8.580196 10.278455 9.770481 10.565492 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.583792 8.221568 10.304607 9.045225 10.061238 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397645 47 H 2.146534 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382590 3.251911 0.000000 34 H 10.015061 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045694 2.473871 4.854809 4.877635 1.774132 38 H 8.740650 4.034336 2.600975 3.460924 3.492644 39 H 10.555174 4.319272 4.530194 4.581160 3.546192 40 H 13.957917 4.494147 6.149626 4.650796 6.438282 41 H 13.028267 5.806232 6.602098 6.116077 5.556461 42 H 11.840173 4.914937 3.580347 2.546722 6.846332 43 H 6.635010 5.143131 4.667250 5.397765 5.926849 44 H 11.044488 6.969115 4.766331 5.189954 7.122255 45 H 4.580837 6.844877 5.868276 7.052321 6.736066 46 H 4.596569 5.573802 4.582412 6.085439 3.783601 47 H 2.676179 8.956407 7.685797 9.113605 8.221458 48 H 2.676178 8.048918 6.775395 8.409873 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990167 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056486 4.951066 0.000000 41 H 4.521575 6.288669 4.768565 2.498569 4.300572 42 H 6.420185 7.187038 4.508452 5.357785 4.701600 43 H 6.815405 5.592373 6.667628 8.347282 9.354832 44 H 7.266329 8.338926 3.662991 4.661167 7.154567 45 H 8.031587 6.781815 7.433646 9.307547 11.178277 46 H 5.501262 4.870145 4.465337 6.052575 9.516699 47 H 9.757912 8.562257 8.810770 10.753824 13.285720 48 H 7.826649 7.162439 6.520258 8.117456 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610401 0.000000 44 H 5.807188 4.167815 9.291422 0.000000 45 H 11.654933 9.149022 2.249730 10.010179 0.000000 46 H 8.508133 8.074594 4.798810 7.531741 4.298448 47 H 13.207333 11.061468 4.700637 11.199031 2.451514 48 H 10.550400 10.211785 6.348173 9.065248 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0623009 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114412758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2616 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3074 374. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 4 cycles NFock= 4 Conv=0.99D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003143 -0.000002104 2 9 0.000000305 -0.000002320 -0.000000758 3 9 -0.000000188 0.000001411 -0.000000218 4 8 -0.000000201 0.000001481 0.000000607 5 7 -0.000000041 -0.000001013 0.000003019 6 7 0.000000072 -0.000000227 -0.000001380 7 7 -0.000000164 0.000000315 0.000003750 8 7 -0.000000055 -0.000001154 0.000005297 9 7 -0.000000299 0.000002438 -0.000000021 10 6 -0.000000045 0.000000051 0.000000097 11 6 0.000000083 -0.000000369 -0.000001690 12 6 0.000000115 -0.000001354 0.000001311 13 6 -0.000000086 0.000000410 -0.000000018 14 6 -0.000000025 0.000001095 -0.000002859 15 6 0.000000212 -0.000001070 -0.000001647 16 6 0.000000130 -0.000000764 -0.000000467 17 6 -0.000000202 0.000001979 0.000000407 18 6 0.000000148 -0.000001211 -0.000001468 19 6 0.000000097 -0.000000483 -0.000000473 20 6 -0.000000288 0.000002350 0.000000256 21 6 0.000000112 -0.000001886 0.000003814 22 6 0.000000405 -0.000002824 -0.000001830 23 6 -0.000000127 0.000001092 -0.000000123 24 6 0.000000089 -0.000000444 -0.000001175 25 6 -0.000000259 0.000000308 0.000005121 26 6 0.000000277 -0.000001340 -0.000001273 27 6 -0.000000088 0.000001248 -0.000000807 28 6 0.000000141 -0.000000578 -0.000001118 29 6 -0.000000112 0.000001979 -0.000000383 30 6 -0.000000094 0.000001062 -0.000000580 31 6 -0.000000341 0.000001772 -0.000000208 32 1 0.000000256 -0.000001354 -0.000002132 33 1 0.000000126 -0.000001492 0.000001436 34 1 0.000000276 -0.000002498 0.000000874 35 1 -0.000000158 0.000002069 -0.000002442 36 1 -0.000000070 0.000001577 -0.000002907 37 1 0.000000071 0.000000721 -0.000004104 38 1 -0.000000249 0.000001545 0.000001793 39 1 -0.000000386 0.000002939 0.000000649 40 1 0.000000203 -0.000001455 -0.000000821 41 1 -0.000000457 0.000003569 0.000000524 42 1 0.000000251 -0.000003024 0.000003420 43 1 0.000000540 -0.000003812 -0.000002008 44 1 -0.000000375 0.000001197 0.000006069 45 1 0.000000377 -0.000002649 -0.000001591 46 1 -0.000000220 0.000001927 -0.000000645 47 1 0.000000179 -0.000001333 -0.000001093 48 1 -0.000000401 0.000003262 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 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 0.000000019 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= 1.46D-11 DEPred=-1.19D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.92702992D-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= 4.19018971D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 -0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 -0.00000 0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 0.00000 0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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A59 2.25473 0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A64 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A74 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D5 -2.80453 0.00000 0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 -0.00000 0.00000 -0.00000 -0.00000 -0.72527 D7 1.39720 0.00000 0.00000 -0.00000 -0.00000 1.39720 D8 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D9 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D10 -0.98138 0.00000 0.00000 0.00000 0.00000 -0.98137 D11 1.10575 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-0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98850 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 -0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05306 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 D64 -1.24511 0.00000 0.00000 0.00001 0.00001 -1.24511 D65 -2.17215 0.00000 0.00000 0.00001 0.00001 -2.17214 D66 0.93811 0.00000 0.00000 0.00001 0.00001 0.93812 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-0.00000 -0.00000 0.00001 D86 3.13900 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11766 -0.00000 0.00000 0.00001 0.00001 -3.11765 D90 0.02428 -0.00000 0.00000 0.00001 0.00001 0.02429 D91 0.02306 0.00000 0.00000 0.00001 0.00001 0.02307 D92 -3.11818 0.00000 0.00000 0.00001 0.00001 -3.11817 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D110 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D112 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000013 0.000004 NO Predicted change in Energy=-6.710976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714679 2.562755 2 9 0 -3.569173 -1.142502 1.732030 3 9 0 -7.010384 -1.112128 -1.438025 4 8 0 -0.873535 0.290049 -1.258586 5 7 0 -2.130545 2.040722 0.730539 6 7 0 1.550232 -1.017785 0.229943 7 7 0 -1.823194 2.743058 -0.382408 8 7 0 -3.484565 3.761611 0.750826 9 7 0 8.660745 0.930147 -1.670599 10 6 0 -1.561269 -0.209899 -0.138846 11 6 0 -0.886744 -1.562353 0.256225 12 6 0 -1.438022 0.801599 1.025495 13 6 0 -3.038200 -0.457645 -0.476214 14 6 0 -0.805340 -2.513845 -0.940638 15 6 0 0.478388 -1.383436 0.866271 16 6 0 -3.968976 -0.907365 0.461949 17 6 0 -3.519364 -0.242659 -1.770085 18 6 0 2.652129 -0.968650 1.055300 19 6 0 -5.304184 -1.134722 0.170922 20 6 0 -4.851021 -0.456755 -2.113535 21 6 0 -3.121959 2.659739 1.390051 22 6 0 2.404189 -1.316183 2.361074 23 6 0 -5.722445 -0.899762 -1.130602 24 6 0 3.948813 -0.565556 0.491507 25 6 0 -2.665487 3.762671 -0.326760 26 6 0 5.113885 -0.523092 1.273426 27 6 0 4.033617 -0.211621 -0.863687 28 6 0 6.325799 -0.139700 0.723536 29 6 0 5.240585 0.173402 -1.425469 30 6 0 6.396673 0.211810 -0.633144 31 6 0 7.644508 0.607709 -1.204981 32 1 0 -1.527094 -2.012025 1.021017 33 1 0 -0.380011 1.026581 1.182297 34 1 0 -1.859184 0.401377 1.947532 35 1 0 -0.152175 -2.100708 -1.710643 36 1 0 -1.796863 -2.678090 -1.370173 37 1 0 -0.403992 -3.479859 -0.623410 38 1 0 -1.072145 1.245326 -1.315338 39 1 0 -2.815611 0.095411 -2.522218 40 1 0 -5.989094 -1.482392 0.935034 41 1 0 -5.210908 -0.286372 -3.121921 42 1 0 -3.535362 2.283119 2.315324 43 1 0 3.087301 -1.361175 3.197147 44 1 0 -2.679773 4.528947 -1.089806 45 1 0 5.081122 -0.792716 2.323747 46 1 0 3.135062 -0.242870 -1.469296 47 1 0 7.219529 -0.111081 1.337590 48 1 0 5.294160 0.445166 -2.474379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611100 4.273458 6.297556 0.000000 5 N 5.076031 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336678 8.722108 3.130623 4.811776 7 N 5.930794 4.755719 6.548566 2.772506 1.351440 8 N 7.156596 5.002024 6.401234 4.786121 2.189804 9 N 9.352697 12.862529 15.805355 9.564622 11.110841 10 C 3.861579 2.898552 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672699 2.969937 6.386118 2.407769 1.449832 13 C 5.017679 2.372193 4.139043 2.420108 2.919234 14 C 3.916134 4.081974 6.380813 2.822687 5.029222 15 C 1.749960 4.146123 7.839967 3.023783 4.306949 16 C 5.229513 1.352123 3.591934 3.738422 3.484708 17 C 6.259426 3.616214 3.612957 2.746966 3.660023 18 C 2.538004 6.260414 9.980051 4.400989 5.660014 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959384 3.843694 6.111042 4.205486 1.342028 22 C 1.711999 6.008903 10.154259 5.140564 5.872927 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641458 11.141177 5.200954 6.618792 25 C 7.072927 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437718 6.551450 7.703872 27 C 4.977163 8.087442 11.095528 4.948512 6.753629 28 C 6.077531 9.996657 13.545174 7.479566 8.732929 29 C 6.294672 9.450569 12.318238 6.117510 7.903722 30 C 6.767082 10.331810 13.496289 7.297481 8.827117 31 C 8.191656 11.723307 14.757304 8.524133 10.067345 32 H 2.767173 2.330600 6.076444 3.305038 4.107711 33 H 3.271152 3.895880 7.443252 2.596912 2.072905 34 H 3.416392 2.313886 6.347248 3.356052 2.059650 35 H 4.384921 4.944292 6.934453 2.537801 5.198534 36 H 4.784361 3.888801 5.444046 3.110439 5.176052 37 H 3.821337 4.585816 7.064996 3.851769 5.940621 38 H 5.208342 4.606877 6.390252 0.977354 2.436899 39 H 6.469736 4.494320 4.497749 2.325147 3.851490 40 H 6.938206 2.570359 2.609892 5.841443 5.229011 41 H 8.360958 5.195102 2.599133 4.755742 5.453939 42 H 5.866905 3.475090 6.139308 4.881647 2.131621 43 H 2.446120 6.819314 11.113509 6.186140 6.699476 44 H 8.006094 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677562 12.667180 7.033024 7.910425 46 H 4.909700 7.483622 10.182665 4.049353 6.146599 47 H 6.775565 10.845069 14.532603 8.508744 9.613670 48 H 7.118542 9.938473 12.445923 6.288297 8.242787 6 7 8 9 10 6 N 0.000000 7 N 5.089098 0.000000 8 N 6.961546 2.254290 0.000000 9 N 7.613533 10.717232 12.703898 0.000000 10 C 3.235758 2.974539 4.501497 10.398824 0.000000 11 C 2.497218 4.452118 5.944569 10.053842 1.562113 12 C 3.587858 2.428952 3.609079 10.453255 1.547258 13 C 4.676123 3.424841 4.416672 11.841361 1.535096 14 C 3.026082 5.383556 7.029982 10.099539 2.553912 15 C 1.299024 4.887169 6.495369 8.873519 2.558837 16 C 5.525186 4.317743 4.702919 12.939632 2.577687 17 C 5.504702 3.703667 4.731848 12.236848 2.548755 18 C 1.377609 5.989348 7.754165 6.865815 4.444594 19 C 6.855667 5.240289 5.255604 14.236366 3.867901 20 C 6.839787 4.733216 5.278862 13.589978 3.844841 21 C 6.058004 2.198941 1.324467 12.295982 3.606675 22 C 2.315168 6.471082 7.940675 7.774630 4.816464 23 C 7.399787 5.388328 5.502388 14.509180 4.332998 24 C 2.454815 6.710195 8.605040 5.395752 5.557413 25 C 6.398044 1.323694 1.353544 11.752133 4.127460 26 C 3.746092 7.844271 9.621078 4.833156 6.830102 27 C 2.830747 6.577538 8.655420 4.833741 5.641645 28 C 4.880646 8.714327 10.557661 3.511186 7.934386 29 C 4.216399 7.588682 9.681929 3.511445 6.933076 30 C 5.073934 8.604435 10.590341 2.591977 7.984423 31 C 6.468496 9.740315 11.731519 1.163402 9.303304 32 H 3.329302 4.966698 6.102424 10.940441 2.143387 33 H 2.968544 2.734478 4.159905 9.480695 2.160943 34 H 4.072868 3.303541 3.919839 11.137296 2.194398 35 H 2.799426 5.293258 7.178470 9.319617 2.833946 36 H 4.064483 5.510464 6.986896 11.066670 2.768327 37 H 3.257148 6.387246 7.988576 10.134802 3.502389 38 H 3.792944 1.917716 4.052221 9.744470 1.934181 39 H 5.279601 3.545943 4.959974 11.538145 2.710545 40 H 7.586466 6.078224 5.814308 15.074066 4.730549 41 H 7.581753 5.306504 5.862133 14.000322 4.714281 42 H 6.411556 3.228129 2.153177 12.902059 4.016856 43 H 3.359286 7.332865 8.684287 7.746507 5.836394 44 H 7.099361 2.103221 2.150446 11.912012 4.961052 45 H 4.111186 8.215507 9.827866 5.633539 7.108122 46 H 2.449406 5.889091 8.048868 5.652403 4.881262 47 H 5.847215 9.637186 11.398231 3.494347 8.904608 48 H 4.844644 7.766169 9.923042 3.495020 7.271914 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070718 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815314 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456905 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834991 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439127 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178733 6.532363 24 C 4.942830 5.583210 7.054535 5.333745 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689078 8.337986 6.625889 4.732209 27 C 5.223852 5.876603 7.086696 5.359259 4.123780 28 C 7.366349 7.826502 9.445897 7.697999 5.979922 29 C 6.586737 7.141824 8.356889 6.633971 5.509477 30 C 7.548959 8.030030 9.459896 7.706668 6.310242 31 C 8.923371 9.354409 10.760406 9.011876 7.720623 32 H 1.094149 2.815038 2.634623 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133516 35 H 2.167484 4.190852 3.542966 1.090969 2.748195 36 H 2.172177 4.239838 2.696378 1.092975 3.443047 37 H 2.164172 4.703083 4.011795 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787208 3.751527 39 H 3.766757 3.870753 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608329 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103207 2.873568 3.943557 6.408211 5.626150 43 H 4.947982 5.465548 7.199424 5.796772 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835680 8.595082 6.947584 4.863984 46 H 4.570928 5.313002 6.256317 4.578600 3.716676 47 H 8.305853 8.711118 10.422619 8.681136 6.876337 48 H 7.049106 7.595948 8.616029 6.950684 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647921 6.826214 0.000000 19 C 1.385340 2.783678 8.007035 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309095 6.827690 4.543821 4.997730 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925219 7.809784 1.470284 9.276026 9.177971 25 C 4.912269 4.342231 7.250691 5.585236 5.076681 26 C 9.127132 9.158308 2.511244 10.494083 10.524983 27 C 8.141430 7.607237 2.482764 9.440183 8.975467 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462898 8.776593 3.762792 10.744850 10.134646 30 C 10.483247 9.991345 4.273867 11.805495 11.364381 31 C 11.829925 11.210465 5.702423 13.137648 12.573655 32 H 2.737813 3.858763 4.307634 3.969727 4.826258 33 H 4.140015 4.492557 3.631934 5.471890 5.749149 34 H 2.893266 4.122094 4.798437 4.169408 5.116614 35 H 4.551065 3.846276 4.098307 5.569255 4.994402 36 H 3.348166 3.009694 5.347769 4.130164 3.848999 37 H 4.528228 4.636796 4.296989 5.490220 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657317 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715132 4.803163 7.102584 4.405544 5.371467 43 H 7.581445 8.341013 2.220576 8.923359 9.593658 44 H 5.798576 4.892435 7.953253 6.368211 5.533495 45 H 9.240331 9.540984 2.745891 10.611606 10.883464 46 H 7.391795 6.661221 2.670874 8.643297 8.014881 47 H 11.250932 11.180286 4.655777 12.619522 12.558978 48 H 9.811068 8.868334 4.630101 11.037144 10.191583 21 22 23 24 25 21 C 0.000000 22 C 6.876711 0.000000 23 C 5.078018 8.854795 0.000000 24 C 7.823409 2.538618 9.812041 0.000000 25 C 2.090996 7.662952 5.632889 7.946828 0.000000 26 C 8.830241 3.025628 11.106182 1.403779 9.024799 27 C 8.032828 3.778118 9.783942 1.403216 7.807771 28 C 9.876296 4.409611 12.213750 2.425955 9.857730 29 C 9.167397 4.960032 11.019377 2.426836 8.751914 30 C 10.034442 5.219198 12.180151 2.803776 9.737825 31 C 11.263296 6.624126 13.451893 4.232350 10.817627 32 H 4.950269 4.211286 4.844334 5.688427 6.038176 33 H 3.198225 3.824896 6.132039 4.663776 3.871284 34 H 2.646806 4.614909 5.108097 6.065294 4.137732 35 H 6.410598 4.871279 5.727706 4.901455 6.527717 36 H 6.153627 5.781507 4.316253 6.398550 6.582296 37 H 7.009710 4.634060 5.932967 5.355661 7.593195 38 H 3.677150 5.671175 5.124531 5.635068 3.138958 39 H 4.687801 7.285977 3.372928 7.434840 4.276842 40 H 5.058138 8.515188 2.162733 9.989960 6.336338 41 H 5.779375 9.439992 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175758 8.213046 3.150613 43 H 7.615003 1.080595 9.826187 2.948847 8.471499 44 H 3.136743 8.480613 6.223374 8.508388 1.081491 45 H 8.948842 2.727889 11.342885 2.165832 9.369455 46 H 7.466681 4.044491 8.888287 2.147339 7.141157 47 H 10.706380 5.068263 13.198814 3.408811 10.746607 48 H 9.522038 5.902193 11.179452 3.409985 8.886737 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.709001 5.019892 6.821918 6.254555 7.062799 34 H 7.066311 6.557730 8.293665 7.863576 8.651878 35 H 6.254993 4.669780 7.192700 5.859588 7.028240 36 H 7.706560 6.350944 8.763828 7.593401 8.719447 37 H 6.541210 5.516474 7.632890 6.771327 7.738059 38 H 6.935126 5.328742 7.797748 6.404039 7.570785 39 H 8.812853 7.053859 9.703380 8.130882 9.404697 40 H 11.149481 10.261823 12.389679 11.593936 12.599077 41 H 11.223924 9.516641 12.161606 10.598257 11.881841 42 H 9.152587 8.580168 10.278440 9.770449 10.565467 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583793 8.221541 10.304601 9.045193 10.061217 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382569 3.251913 0.000000 34 H 10.015042 2.606382 1.778881 0.000000 35 H 8.269189 3.059450 4.266257 4.749374 0.000000 36 H 9.998162 2.496839 4.716689 4.527048 1.776031 37 H 9.045705 2.473871 4.854808 4.877635 1.774132 38 H 8.740639 4.034336 2.600976 3.460924 3.492643 39 H 10.555172 4.319269 4.530194 4.581161 3.546193 40 H 13.957912 4.494147 6.149626 4.650796 6.438287 41 H 13.028268 5.806230 6.602098 6.116078 5.556464 42 H 11.840145 4.914940 3.580345 2.546722 6.846334 43 H 6.635011 5.143130 4.667254 5.397763 5.926847 44 H 11.044463 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844876 5.868281 7.052321 6.736063 46 H 4.596569 5.573802 4.582378 6.085414 3.783615 47 H 2.676179 8.956407 7.685792 9.113598 8.221458 48 H 2.676178 8.048918 6.775362 8.409848 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990164 4.822091 0.000000 39 H 3.171335 4.712106 2.412165 0.000000 40 H 4.931376 6.132862 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420191 7.187040 4.508454 5.357791 4.701604 43 H 6.815404 5.592370 6.667635 8.347285 9.354828 44 H 7.266327 8.338926 3.662991 4.661169 7.154564 45 H 8.031584 6.781809 7.433656 9.307553 11.178276 46 H 5.501273 4.870167 4.465313 6.052569 9.516694 47 H 9.757912 8.562258 8.810773 10.753827 13.285717 48 H 7.826660 7.162460 6.520235 8.117451 11.943676 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807188 4.167815 9.291429 0.000000 45 H 11.654937 9.149023 2.249731 10.010192 0.000000 46 H 8.508130 8.074560 4.798810 7.531704 4.298448 47 H 13.207336 11.061457 4.700638 11.199031 2.451514 48 H 10.550398 10.211747 6.348173 9.065204 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741242 0.0623011 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3117272242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2960 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3086 2005. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003144 -0.000002069 2 9 0.000000309 -0.000002327 -0.000000778 3 9 -0.000000183 0.000001408 -0.000000222 4 8 -0.000000201 0.000001504 0.000000622 5 7 0.000000008 -0.000001026 0.000002914 6 7 0.000000074 -0.000000243 -0.000001369 7 7 -0.000000161 0.000000322 0.000003820 8 7 -0.000000070 -0.000001091 0.000005239 9 7 -0.000000300 0.000002431 -0.000000020 10 6 -0.000000048 0.000000104 0.000000041 11 6 0.000000113 -0.000000405 -0.000001661 12 6 0.000000105 -0.000001308 0.000001299 13 6 -0.000000082 0.000000399 0.000000040 14 6 -0.000000030 0.000001093 -0.000002849 15 6 0.000000216 -0.000001046 -0.000001692 16 6 0.000000166 -0.000000759 -0.000000447 17 6 -0.000000235 0.000001986 0.000000368 18 6 0.000000175 -0.000001208 -0.000001469 19 6 0.000000089 -0.000000494 -0.000000465 20 6 -0.000000264 0.000002359 0.000000251 21 6 0.000000110 -0.000001902 0.000003810 22 6 0.000000397 -0.000002804 -0.000001854 23 6 -0.000000137 0.000001088 -0.000000140 24 6 0.000000064 -0.000000447 -0.000001170 25 6 -0.000000267 0.000000273 0.000005148 26 6 0.000000262 -0.000001343 -0.000001245 27 6 -0.000000118 0.000001233 -0.000000773 28 6 0.000000141 -0.000000586 -0.000001078 29 6 -0.000000149 0.000001976 -0.000000421 30 6 -0.000000124 0.000001037 -0.000000560 31 6 -0.000000227 0.000001816 -0.000000265 32 1 0.000000238 -0.000001351 -0.000002134 33 1 0.000000130 -0.000001508 0.000001435 34 1 0.000000268 -0.000002516 0.000000895 35 1 -0.000000152 0.000002074 -0.000002448 36 1 -0.000000077 0.000001576 -0.000002911 37 1 0.000000072 0.000000723 -0.000004102 38 1 -0.000000251 0.000001521 0.000001812 39 1 -0.000000394 0.000002950 0.000000653 40 1 0.000000201 -0.000001462 -0.000000820 41 1 -0.000000456 0.000003569 0.000000541 42 1 0.000000221 -0.000003050 0.000003453 43 1 0.000000539 -0.000003807 -0.000002015 44 1 -0.000000369 0.000001185 0.000006088 45 1 0.000000359 -0.000002632 -0.000001604 46 1 -0.000000222 0.000001912 -0.000000648 47 1 0.000000185 -0.000001322 -0.000001086 48 1 -0.000000397 0.000003243 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.52676644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06143 0.93857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 0.00000 -0.00000 0.00000 3.30694 R2 3.23521 -0.00000 -0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65689 -0.00000 -0.00000 0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 -0.00000 0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 0.00000 0.00000 0.00000 2.60330 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50288 0.00000 0.00000 -0.00000 0.00000 2.50288 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56318 -0.00000 -0.00000 0.00000 -0.00000 1.56318 A2 1.86963 -0.00000 0.00000 -0.00000 0.00000 1.86963 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A7 1.79361 0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79180 -0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90847 0.00000 -0.00000 0.00000 0.00000 1.90847 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.97254 -0.00000 -0.00000 0.00000 -0.00000 1.97254 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92015 -0.00000 -0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87152 0.00000 0.00000 -0.00000 0.00000 1.87152 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A27 2.14813 -0.00000 -0.00000 -0.00000 -0.00000 2.14813 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92646 -0.00000 0.00000 -0.00000 0.00000 1.92646 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89055 0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 A44 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21201 -0.00000 0.00000 -0.00000 0.00000 2.21201 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 -0.00000 0.00000 0.00000 2.25473 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08492 0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12547 0.00000 -0.00000 0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08609 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00196 -0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07103 0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 -0.00000 0.00000 -0.00000 0.00000 2.11088 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.058677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751475 -1.714674 2.562755 2 9 0 -3.569174 -1.142507 1.732027 3 9 0 -7.010382 -1.112129 -1.438029 4 8 0 -0.873536 0.290054 -1.258583 5 7 0 -2.130549 2.040721 0.730544 6 7 0 1.550233 -1.017784 0.229941 7 7 0 -1.823198 2.743060 -0.382400 8 7 0 -3.484571 3.761609 0.750834 9 7 0 8.660750 0.930134 -1.670602 10 6 0 -1.561270 -0.209897 -0.138845 11 6 0 -0.886743 -1.562351 0.256224 12 6 0 -1.438024 0.801599 1.025499 13 6 0 -3.038200 -0.457644 -0.476214 14 6 0 -0.805338 -2.513840 -0.940641 15 6 0 0.478389 -1.383433 0.866270 16 6 0 -3.968976 -0.907368 0.461947 17 6 0 -3.519364 -0.242656 -1.770085 18 6 0 2.652130 -0.968647 1.055299 19 6 0 -5.304183 -1.134725 0.170919 20 6 0 -4.851020 -0.456752 -2.113536 21 6 0 -3.121965 2.659735 1.390057 22 6 0 2.404189 -1.316178 2.361073 23 6 0 -5.722444 -0.899762 -1.130606 24 6 0 3.948814 -0.565556 0.491506 25 6 0 -2.665492 3.762673 -0.326751 26 6 0 5.113884 -0.523077 1.273429 27 6 0 4.033623 -0.211638 -0.863693 28 6 0 6.325798 -0.139689 0.723538 29 6 0 5.240592 0.173382 -1.425475 30 6 0 6.396676 0.211803 -0.633146 31 6 0 7.644512 0.607699 -1.204983 32 1 0 -1.527093 -2.012025 1.021015 33 1 0 -0.380014 1.026582 1.182301 34 1 0 -1.859187 0.401375 1.947534 35 1 0 -0.152174 -2.100702 -1.710645 36 1 0 -1.796861 -2.678086 -1.370176 37 1 0 -0.403989 -3.479855 -0.623415 38 1 0 -1.072146 1.245331 -1.315333 39 1 0 -2.815611 0.095418 -2.522217 40 1 0 -5.989094 -1.482398 0.935029 41 1 0 -5.210906 -0.286367 -3.121923 42 1 0 -3.535368 2.283112 2.315328 43 1 0 3.087301 -1.361170 3.197146 44 1 0 -2.679779 4.528950 -1.089795 45 1 0 5.081116 -0.792687 2.323753 46 1 0 3.135070 -0.242897 -1.469305 47 1 0 7.219526 -0.111058 1.337595 48 1 0 5.294169 0.445132 -2.474388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753043 4.678899 0.000000 4 O 4.611097 4.273458 6.297556 0.000000 5 N 5.076027 3.633944 6.201286 2.932839 0.000000 6 N 2.562360 5.336679 8.722108 3.130623 4.811779 7 N 5.930790 4.755719 6.548566 2.772507 1.351440 8 N 7.156592 5.002024 6.401233 4.786121 2.189804 9 N 9.352697 12.862533 15.805357 9.564626 11.110852 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090259 6.369627 2.392952 3.841115 12 C 3.672695 2.969937 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916136 4.081972 6.380812 2.822687 5.029222 15 C 1.749960 4.146124 7.839967 3.023782 4.306949 16 C 5.229512 1.352123 3.591934 3.738422 3.484708 17 C 6.259425 3.616214 3.612957 2.746966 3.660022 18 C 2.538005 6.260416 9.980051 4.400988 5.660016 19 C 6.536682 2.333962 2.345280 4.868687 4.524223 20 C 7.405269 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843694 6.111041 4.205486 1.342028 22 C 1.711999 6.008904 10.154259 5.140562 5.872925 23 C 7.497774 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641460 11.141177 5.200955 6.618797 25 C 7.072922 5.395923 6.623949 4.017275 2.090252 26 C 4.702433 8.717195 12.437717 6.551447 7.703869 27 C 4.977163 8.087447 11.095530 4.948519 6.753646 28 C 6.077530 9.996658 13.545173 7.479565 8.732929 29 C 6.294673 9.450574 12.318241 6.117517 7.903739 30 C 6.767082 10.331813 13.496290 7.297484 8.827127 31 C 8.191656 11.723310 14.757305 8.524137 10.067355 32 H 2.767173 2.330600 6.076445 3.305038 4.107711 33 H 3.271147 3.895880 7.443252 2.596912 2.072905 34 H 3.416389 2.313886 6.347247 3.356052 2.059650 35 H 4.384923 4.944291 6.934451 2.537802 5.198534 36 H 4.784362 3.888799 5.444045 3.110440 5.176052 37 H 3.821340 4.585815 7.064995 3.851770 5.940621 38 H 5.208338 4.606878 6.390252 0.977354 2.436899 39 H 6.469735 4.494320 4.497749 2.325147 3.851490 40 H 6.938207 2.570359 2.609892 5.841443 5.229011 41 H 8.360957 5.195102 2.599133 4.755742 5.453938 42 H 5.866902 3.475090 6.139306 4.881647 2.131621 43 H 2.446120 6.819315 11.113509 6.186138 6.699474 44 H 8.006089 6.396806 7.120194 4.610774 3.131544 45 H 4.433168 8.677559 12.667178 7.033018 7.910413 46 H 4.909700 7.483629 10.182669 4.049365 6.146624 47 H 6.775565 10.845068 14.532602 8.508741 9.613666 48 H 7.118542 9.938479 12.445927 6.288308 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089101 0.000000 8 N 6.961550 2.254290 0.000000 9 N 7.613534 10.717245 12.703914 0.000000 10 C 3.235759 2.974539 4.501497 10.398829 0.000000 11 C 2.497218 4.452118 5.944568 10.053843 1.562113 12 C 3.587861 2.428952 3.609079 10.453263 1.547258 13 C 4.676123 3.424841 4.416672 11.841364 1.535096 14 C 3.026081 5.383556 7.029981 10.099536 2.553912 15 C 1.299024 4.887169 6.495370 8.873519 2.558837 16 C 5.525187 4.317744 4.702918 12.939635 2.577686 17 C 5.504702 3.703666 4.731847 12.236850 2.548755 18 C 1.377609 5.989350 7.754167 6.865815 4.444594 19 C 6.855668 5.240290 5.255604 14.236369 3.867901 20 C 6.839787 4.733216 5.278861 13.589980 3.844840 21 C 6.058007 2.198941 1.324467 12.295996 3.606674 22 C 2.315168 6.471079 7.940673 7.774630 4.816463 23 C 7.399787 5.388328 5.502387 14.509182 4.332998 24 C 2.454815 6.710199 8.605046 5.395752 5.557415 25 C 6.398048 1.323694 1.353544 11.752148 4.127460 26 C 3.746092 7.844267 9.621074 4.833156 6.830100 27 C 2.830747 6.577555 8.655439 4.833741 5.641651 28 C 4.880646 8.714326 10.557661 3.511186 7.934385 29 C 4.216399 7.588700 9.681950 3.511445 6.933083 30 C 5.073935 8.604445 10.590353 2.591977 7.984427 31 C 6.468496 9.740326 11.731533 1.163402 9.303308 32 H 3.329302 4.966698 6.102423 10.940440 2.143387 33 H 2.968548 2.734478 4.159905 9.480705 2.160943 34 H 4.072871 3.303541 3.919839 11.137305 2.194398 35 H 2.799425 5.293259 7.178470 9.319614 2.833946 36 H 4.064482 5.510464 6.986895 11.066668 2.768327 37 H 3.257145 6.387246 7.988576 10.134796 3.502390 38 H 3.792946 1.917716 4.052221 9.744477 1.934181 39 H 5.279601 3.545943 4.959973 11.538148 2.710545 40 H 7.586466 6.078224 5.814307 15.074069 4.730549 41 H 7.581753 5.306504 5.862132 14.000323 4.714281 42 H 6.411560 3.228129 2.153178 12.902073 4.016855 43 H 3.359286 7.332862 8.684285 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912028 4.961052 45 H 4.111186 8.215494 9.827853 5.633539 7.108117 46 H 2.449407 5.889119 8.048896 5.652403 4.881272 47 H 5.847215 9.637180 11.398225 3.494347 8.904606 48 H 4.844644 7.766196 9.923072 3.495020 7.271923 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070717 0.000000 15 C 1.505905 2.910731 3.876305 2.488112 0.000000 16 C 3.157767 3.105459 1.395974 3.815313 4.491010 17 C 3.574663 3.638369 1.397083 3.634858 4.922780 18 C 3.676224 4.456907 5.914939 4.280828 2.221020 19 C 4.438910 4.407589 2.451918 4.834990 5.829537 20 C 4.749063 4.804740 2.442773 4.687732 6.175805 21 C 4.909970 2.534015 3.634287 6.129013 5.439128 22 C 3.914234 4.585994 6.197328 4.757812 2.438784 23 C 5.074084 5.089171 2.798011 5.178732 6.532363 24 C 4.942830 5.583215 7.054537 5.333744 3.585139 25 C 5.644438 3.478967 4.239378 6.575078 6.147332 26 C 6.174327 6.689076 8.337985 6.625891 4.732209 27 C 5.223852 5.876616 7.086701 5.359254 4.123780 28 C 7.366349 7.826502 9.445896 7.697999 5.979922 29 C 6.586737 7.141837 8.356894 6.633965 5.509478 30 C 7.548960 8.030037 9.459898 7.706666 6.310242 31 C 8.923371 9.354417 10.760409 9.011873 7.720623 32 H 1.094149 2.815037 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149985 2.577771 34 H 2.768103 1.089820 2.828876 4.236819 3.133517 35 H 2.167484 4.190852 3.542965 1.090969 2.748195 36 H 2.172177 4.239838 2.696377 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733059 3.787209 3.751526 39 H 3.766757 3.870752 2.131092 3.653875 4.951694 40 H 5.147928 5.092844 3.427755 5.608327 6.468605 41 H 5.633684 5.711341 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943556 6.408210 5.626150 43 H 4.947982 5.465546 7.199424 5.796773 3.498558 44 H 6.490816 4.462014 5.036970 7.289490 6.982584 45 H 6.362578 6.835672 8.595078 6.947589 4.863984 46 H 4.570928 5.313022 6.256325 4.578590 3.716677 47 H 8.305854 8.711115 10.422618 8.681139 6.876337 48 H 7.049106 7.595966 8.616036 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647922 6.826213 0.000000 19 C 1.385340 2.783678 8.007036 0.000000 20 C 2.759379 1.391799 8.160932 2.425642 0.000000 21 C 3.781936 4.309094 6.827693 4.543820 4.997729 22 C 6.662661 7.301192 1.373789 8.015529 8.567310 23 C 2.368740 2.386270 8.655426 1.387125 1.386287 24 C 7.925220 7.809785 1.470284 9.276027 9.177971 25 C 4.912269 4.342230 7.250693 5.585236 5.076680 26 C 9.127131 9.158306 2.511244 10.494082 10.524981 27 C 8.141434 7.607241 2.482764 9.440187 8.975470 28 C 10.326671 10.156573 3.780619 11.685544 11.535631 29 C 9.462903 8.776597 3.762793 10.744854 10.134649 30 C 10.483250 9.991347 4.273867 11.805497 11.364382 31 C 11.829928 11.210467 5.702423 13.137650 12.573657 32 H 2.737814 3.858763 4.307634 3.969727 4.826259 33 H 4.140015 4.492557 3.631937 5.471890 5.749149 34 H 2.893266 4.122093 4.798439 4.169408 5.116614 35 H 4.551064 3.846275 4.098307 5.569254 4.994400 36 H 3.348164 3.009695 5.347769 4.130162 3.848998 37 H 4.528227 4.636796 4.296988 5.490219 5.579937 38 H 4.022992 2.899962 4.938808 5.077770 4.220675 39 H 3.352771 1.084097 6.620200 3.867716 2.148209 40 H 2.152984 3.867062 8.657318 1.083441 3.411878 41 H 3.843456 2.165801 8.929839 3.401649 1.084155 42 H 3.715131 4.803161 7.102587 4.405543 5.371465 43 H 7.581445 8.341012 2.220576 8.923360 9.593657 44 H 5.798576 4.892434 7.953254 6.368211 5.533494 45 H 9.240328 9.540980 2.745890 10.611604 10.883461 46 H 7.391802 6.661228 2.670874 8.643303 8.014886 47 H 11.250931 11.180284 4.655777 12.619521 12.558976 48 H 9.811075 8.868340 4.630101 11.037149 10.191588 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078016 8.854795 0.000000 24 C 7.823414 2.538618 9.812042 0.000000 25 C 2.090996 7.662949 5.632888 7.946833 0.000000 26 C 8.830238 3.025628 11.106181 1.403779 9.024795 27 C 8.032845 3.778118 9.783946 1.403216 7.807790 28 C 9.876297 4.409610 12.213750 2.425955 9.857729 29 C 9.167416 4.960032 11.019380 2.426837 8.751935 30 C 10.034453 5.219198 12.180152 2.803776 9.737836 31 C 11.263308 6.624126 13.451895 4.232350 10.817640 32 H 4.950268 4.211287 4.844334 5.688427 6.038175 33 H 3.198225 3.824895 6.132038 4.663781 3.871284 34 H 2.646806 4.614908 5.108097 6.065298 4.137732 35 H 6.410598 4.871279 5.727705 4.901454 6.527717 36 H 6.153626 5.781508 4.316251 6.398548 6.582296 37 H 7.009710 4.634062 5.932966 5.355659 7.593195 38 H 3.677150 5.671173 5.124531 5.635070 3.138958 39 H 4.687800 7.285976 3.372928 7.434840 4.276841 40 H 5.058137 8.515189 2.162733 9.989961 6.336338 41 H 5.779373 9.439991 2.145523 9.850649 5.539571 42 H 1.081145 6.945166 5.175756 8.213051 3.150613 43 H 7.615001 1.080595 9.826187 2.948847 8.471496 44 H 3.136743 8.480610 6.223374 8.508393 1.081491 45 H 8.948830 2.727888 11.342882 2.165832 9.369441 46 H 7.466706 4.044492 8.888292 2.147339 7.141186 47 H 10.706376 5.068263 13.198812 3.408811 10.746600 48 H 9.522064 5.902193 11.179457 3.409985 8.886767 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427745 0.000000 30 C 2.412599 2.411737 1.403268 1.402068 0.000000 31 C 3.718234 3.718375 2.452915 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394509 33 H 5.708998 5.019907 6.821918 6.254571 7.062807 34 H 7.066310 6.557742 8.293666 7.863588 8.651885 35 H 6.254995 4.669774 7.192701 5.859582 7.028238 36 H 7.706562 6.350939 8.763829 7.593396 8.719445 37 H 6.541213 5.516464 7.632891 6.771317 7.738054 38 H 6.935122 5.328753 7.797747 6.404050 7.570790 39 H 8.812851 7.053863 9.703378 8.130886 9.404699 40 H 11.149481 10.261826 12.389680 11.593939 12.599079 41 H 11.223922 9.516643 12.161605 10.598260 11.881841 42 H 9.152585 8.580185 10.278441 9.770467 10.565478 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583788 8.221560 10.304600 9.045215 10.061229 45 H 1.084871 3.405095 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146725 3.397645 47 H 2.146533 3.873728 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794711 0.000000 33 H 8.382578 3.251913 0.000000 34 H 10.015050 2.606381 1.778881 0.000000 35 H 8.269187 3.059450 4.266258 4.749374 0.000000 36 H 9.998160 2.496839 4.716689 4.527047 1.776031 37 H 9.045700 2.473871 4.854808 4.877635 1.774132 38 H 8.740645 4.034336 2.600976 3.460924 3.492643 39 H 10.555174 4.319270 4.530194 4.581161 3.546193 40 H 13.957915 4.494147 6.149626 4.650796 6.438286 41 H 13.028269 5.806231 6.602098 6.116078 5.556463 42 H 11.840157 4.914939 3.580346 2.546722 6.846334 43 H 6.635010 5.143130 4.667252 5.397762 5.926848 44 H 11.044477 6.969115 4.766332 5.189954 7.122255 45 H 4.580836 6.844877 5.868271 7.052314 6.736068 46 H 4.596569 5.573802 4.582402 6.085431 3.783604 47 H 2.676179 8.956407 7.685789 9.113596 8.221461 48 H 2.676178 8.048918 6.775383 8.409864 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990165 4.822092 0.000000 39 H 3.171336 4.712106 2.412165 0.000000 40 H 4.931374 6.132861 6.056485 4.951066 0.000000 41 H 4.521575 6.288669 4.768564 2.498569 4.300572 42 H 6.420189 7.187040 4.508454 5.357789 4.701603 43 H 6.815405 5.592372 6.667632 8.347283 9.354829 44 H 7.266328 8.338926 3.662991 4.661168 7.154564 45 H 8.031589 6.781818 7.433647 9.307549 11.178274 46 H 5.501265 4.870150 4.465333 6.052576 9.516699 47 H 9.757914 8.562262 8.810769 10.753825 13.285717 48 H 7.826652 7.162446 6.520253 8.117457 11.943682 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807188 4.167815 9.291426 0.000000 45 H 11.654934 9.149012 2.249730 10.010176 0.000000 46 H 8.508135 8.074584 4.798810 7.531734 4.298448 47 H 13.207334 11.061453 4.700637 11.199024 2.451514 48 H 10.550403 10.211771 6.348173 9.065236 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3115924604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2422 661. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003150 -0.000002065 2 9 0.000000281 -0.000002311 -0.000000828 3 9 -0.000000279 0.000001397 -0.000000243 4 8 -0.000000196 0.000001516 0.000000616 5 7 -0.000000081 -0.000001016 0.000003017 6 7 0.000000043 -0.000000237 -0.000001388 7 7 -0.000000150 0.000000207 0.000003863 8 7 -0.000000068 -0.000001116 0.000005260 9 7 -0.000000352 0.000002421 0.000000003 10 6 -0.000000144 0.000000081 0.000000070 11 6 0.000000071 -0.000000388 -0.000001678 12 6 0.000000079 -0.000001264 0.000001297 13 6 -0.000000197 0.000000373 -0.000000019 14 6 -0.000000032 0.000001096 -0.000002865 15 6 0.000000294 -0.000001038 -0.000001698 16 6 0.000000301 -0.000000715 -0.000000499 17 6 -0.000000125 0.000001966 0.000000531 18 6 0.000000037 -0.000001232 -0.000001466 19 6 0.000000130 -0.000000501 -0.000000381 20 6 -0.000000217 0.000002382 0.000000188 21 6 0.000000249 -0.000001954 0.000003735 22 6 0.000000398 -0.000002835 -0.000001787 23 6 -0.000000128 0.000001091 -0.000000127 24 6 0.000000019 -0.000000456 -0.000001179 25 6 -0.000000325 0.000000384 0.000005133 26 6 0.000000441 -0.000001340 -0.000001169 27 6 -0.000000073 0.000001293 -0.000000948 28 6 0.000000189 -0.000000540 -0.000001275 29 6 0.000000019 0.000002003 -0.000000307 30 6 -0.000000170 0.000001041 -0.000000562 31 6 -0.000000307 0.000001783 -0.000000223 32 1 0.000000254 -0.000001352 -0.000002132 33 1 0.000000135 -0.000001507 0.000001438 34 1 0.000000289 -0.000002500 0.000000863 35 1 -0.000000157 0.000002068 -0.000002439 36 1 -0.000000063 0.000001578 -0.000002904 37 1 0.000000075 0.000000714 -0.000004099 38 1 -0.000000238 0.000001509 0.000001797 39 1 -0.000000413 0.000002935 0.000000645 40 1 0.000000179 -0.000001461 -0.000000816 41 1 -0.000000475 0.000003565 0.000000519 42 1 0.000000234 -0.000003025 0.000003434 43 1 0.000000554 -0.000003810 -0.000002008 44 1 -0.000000370 0.000001190 0.000006071 45 1 0.000000344 -0.000002679 -0.000001581 46 1 -0.000000257 0.000001930 -0.000000629 47 1 0.000000154 -0.000001359 -0.000001085 48 1 -0.000000430 0.000003265 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000046 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= 7.28D-12 DEPred=-5.06D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.30272641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47458 0.52542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 0.00000 -0.00000 0.00000 0.00000 3.30694 R2 3.23521 -0.00000 0.00000 -0.00000 -0.00000 3.23521 R3 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65689 0.00000 0.00000 -0.00000 -0.00000 2.65689 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53607 -0.00000 0.00000 -0.00000 -0.00000 2.53607 R10 2.45480 -0.00000 0.00000 -0.00000 -0.00000 2.45480 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50288 0.00000 -0.00000 -0.00000 -0.00000 2.50288 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.14131 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D120 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D121 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D122 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.332836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714665 2.562759 2 9 0 -3.569176 -1.142510 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290057 -1.258579 5 7 0 -2.130553 2.040722 0.730546 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823199 2.743063 -0.382397 8 7 0 -3.484577 3.761608 0.750832 9 7 0 8.660751 0.930125 -1.670608 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940637 15 6 0 0.478389 -1.383429 0.866273 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519361 -0.242655 -1.770085 18 6 0 2.652131 -0.968644 1.055301 19 6 0 -5.304183 -1.134729 0.170914 20 6 0 -4.851016 -0.456754 -2.113539 21 6 0 -3.121972 2.659735 1.390055 22 6 0 2.404190 -1.316171 2.361076 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665494 3.762674 -0.326750 26 6 0 5.113887 -0.523086 1.273426 27 6 0 4.033621 -0.211632 -0.863692 28 6 0 6.325802 -0.139699 0.723533 29 6 0 5.240590 0.173387 -1.425476 30 6 0 6.396677 0.211799 -0.633150 31 6 0 7.644513 0.607692 -1.204989 32 1 0 -1.527092 -2.012023 1.021019 33 1 0 -0.380019 1.026585 1.182307 34 1 0 -1.859192 0.401376 1.947536 35 1 0 -0.152174 -2.100700 -1.710641 36 1 0 -1.796860 -2.678086 -1.370171 37 1 0 -0.403986 -3.479853 -0.623410 38 1 0 -1.072145 1.245334 -1.315329 39 1 0 -2.815608 0.095420 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210902 -0.286368 -3.121926 42 1 0 -3.535379 2.283110 2.315324 43 1 0 3.087303 -1.361161 3.197149 44 1 0 -2.679779 4.528952 -1.089794 45 1 0 5.081122 -0.792701 2.323749 46 1 0 3.135067 -0.242884 -1.469301 47 1 0 7.219531 -0.111076 1.337588 48 1 0 5.294166 0.445141 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130622 4.811782 7 N 5.930786 4.755722 6.548570 2.772507 1.351440 8 N 7.156591 5.002027 6.401234 4.786120 2.189804 9 N 9.352697 12.862536 15.805354 9.564625 11.110860 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260418 9.980051 4.400986 5.660019 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843696 6.111040 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200954 6.618802 25 C 7.072919 5.395927 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551448 7.703879 27 C 4.977163 8.087447 11.095527 4.948515 6.753646 28 C 6.077531 9.996663 13.545174 7.479565 8.732939 29 C 6.294673 9.450575 12.318237 6.117515 7.903741 30 C 6.767082 10.331816 13.496289 7.297483 8.827133 31 C 8.191656 11.723313 14.757303 8.524136 10.067363 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271143 3.895880 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934447 2.537803 5.198535 36 H 4.784363 3.888794 5.444042 3.110443 5.176052 37 H 3.821341 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475090 6.139303 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186135 6.699475 44 H 8.006085 6.396809 7.120199 4.610774 3.131544 45 H 4.433168 8.677566 12.667181 7.033020 7.910426 46 H 4.909700 7.483628 10.182664 4.049360 6.146620 47 H 6.775565 10.845074 14.532603 8.508743 9.613678 48 H 7.118542 9.938479 12.445921 6.288304 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717249 12.703923 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587865 2.428952 3.609079 10.453270 1.547258 13 C 4.676124 3.424843 4.416671 11.841364 1.535096 14 C 3.026079 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525188 4.317746 4.702920 12.939636 2.577686 17 C 5.504701 3.703668 4.731845 12.236848 2.548754 18 C 1.377609 5.989350 7.754171 6.865815 4.444595 19 C 6.855668 5.240293 5.255605 14.236369 3.867901 20 C 6.839786 4.733219 5.278859 13.589977 3.844840 21 C 6.058011 2.198941 1.324467 12.296006 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816463 23 C 7.399787 5.388332 5.502388 14.509180 4.332998 24 C 2.454815 6.710201 8.605052 5.395752 5.557416 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830104 27 C 2.830747 6.577553 8.655439 4.833741 5.641651 28 C 4.880646 8.714333 10.557674 3.511185 7.934388 29 C 4.216399 7.588700 9.681952 3.511444 6.933083 30 C 5.073935 8.604448 10.590361 2.591976 7.984428 31 C 6.468496 9.740330 11.731542 1.163402 9.303309 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480714 2.160943 34 H 4.072876 3.303540 3.919839 11.137313 2.194398 35 H 2.799423 5.293259 7.178469 9.319611 2.833946 36 H 4.064481 5.510466 6.986895 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134791 3.502390 38 H 3.792945 1.917716 4.052220 9.744477 1.934181 39 H 5.279600 3.545943 4.959969 11.538144 2.710545 40 H 7.586467 6.078228 5.814310 15.074069 4.730549 41 H 7.581751 5.306506 5.862129 14.000319 4.714281 42 H 6.411565 3.228129 2.153177 12.902085 4.016854 43 H 3.359286 7.332859 8.684287 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912032 4.961053 45 H 4.111186 8.215503 9.827869 5.633539 7.108121 46 H 2.449407 5.889111 8.048890 5.652403 4.881269 47 H 5.847215 9.637189 11.398241 3.494346 8.904610 48 H 4.844644 7.766192 9.923070 3.495020 7.271922 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583220 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689085 8.337987 6.625887 4.732209 27 C 5.223852 5.876618 7.086699 5.359253 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141840 8.356892 6.633964 5.509478 30 C 7.548959 8.030043 9.459898 7.706663 6.310242 31 C 8.923371 9.354423 10.760409 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943553 6.408208 5.626153 43 H 4.947982 5.465547 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835683 8.595082 6.947584 4.863984 46 H 4.570928 5.313020 6.256321 4.578592 3.716676 47 H 8.305853 8.711126 10.422621 8.681134 6.876337 48 H 7.049106 7.595967 8.616033 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309091 6.827698 4.543820 4.997726 22 C 6.662663 7.301191 1.373790 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809783 1.470284 9.276028 9.177970 25 C 4.912272 4.342230 7.250694 5.585240 5.076681 26 C 9.127135 9.158307 2.511244 10.494085 10.524981 27 C 8.141433 7.607237 2.482764 9.440185 8.975466 28 C 10.326674 10.156572 3.780619 11.685547 11.535630 29 C 9.462902 8.776594 3.762793 10.744853 10.134645 30 C 10.483251 9.991345 4.273867 11.805498 11.364380 31 C 11.829929 11.210465 5.702423 13.137650 12.573653 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152985 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102593 4.405541 5.371461 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798579 4.892436 7.953254 6.368215 5.533497 45 H 9.240332 9.540982 2.745891 10.611608 10.883462 46 H 7.391799 6.661223 2.670874 8.643299 8.014880 47 H 11.250935 11.180284 4.655777 12.619524 12.558976 48 H 9.811073 8.868335 4.630101 11.037146 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823421 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632891 7.946836 0.000000 26 C 8.830251 3.025628 11.106183 1.403779 9.024803 27 C 8.032847 3.778118 9.783943 1.403216 7.807788 28 C 9.876311 4.409611 12.213751 2.425955 9.857738 29 C 9.167420 4.960032 11.019377 2.426836 8.751934 30 C 10.034462 5.219198 12.180151 2.803776 9.737841 31 C 11.263318 6.624126 13.451893 4.232350 10.817646 32 H 4.950268 4.211287 4.844336 5.688427 6.038176 33 H 3.198226 3.824895 6.132039 4.663788 3.871283 34 H 2.646806 4.614912 5.108097 6.065305 4.137732 35 H 6.410597 4.871279 5.727701 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634061 5.932964 5.355655 7.593196 38 H 3.677149 5.671169 5.124532 5.635069 3.138957 39 H 4.687796 7.285974 3.372928 7.434838 4.276839 40 H 5.058138 8.515191 2.162733 9.989963 6.336343 41 H 5.779370 9.439991 2.145523 9.850647 5.539571 42 H 1.081145 6.945171 5.175752 8.213060 3.150613 43 H 7.615004 1.080595 9.826189 2.948847 8.471494 44 H 3.136743 8.480608 6.223379 8.508394 1.081491 45 H 8.948846 2.727889 11.342885 2.165832 9.369453 46 H 7.466703 4.044491 8.888288 2.147339 7.141178 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522065 5.902193 11.179452 3.409985 8.886763 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394508 33 H 5.709009 5.019911 6.821929 6.254576 7.062816 34 H 7.066321 6.557746 8.293676 7.863593 8.651893 35 H 6.254992 4.669773 7.192697 5.859581 7.028235 36 H 7.706559 6.350939 8.763825 7.593395 8.719443 37 H 6.541206 5.516463 7.632884 6.771315 7.738050 38 H 6.935124 5.328749 7.797748 6.404048 7.570790 39 H 8.812851 7.053859 9.703377 8.130882 9.404696 40 H 11.149484 10.261826 12.389683 11.593938 12.599080 41 H 11.223922 9.516639 12.161603 10.598255 11.881838 42 H 9.152600 8.580189 10.278457 9.770473 10.565489 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221557 10.304607 9.045213 10.061232 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382587 3.251911 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854808 4.877635 1.774132 38 H 8.740645 4.034336 2.600975 3.460924 3.492644 39 H 10.555171 4.319272 4.530194 4.581160 3.546192 40 H 13.957915 4.494147 6.149627 4.650796 6.438282 41 H 13.028265 5.806233 6.602098 6.116077 5.556461 42 H 11.840169 4.914937 3.580347 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397766 5.926848 44 H 11.044480 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844876 5.868283 7.052327 6.736063 46 H 4.596569 5.573802 4.582401 6.085431 3.783606 47 H 2.676178 8.956407 7.685801 9.113609 8.221456 48 H 2.676178 8.048918 6.775386 8.409866 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300573 42 H 6.420186 7.187038 4.508452 5.357785 4.701601 43 H 6.815405 5.592372 6.667628 8.347282 9.354833 44 H 7.266330 8.338927 3.662991 4.661168 7.154569 45 H 8.031584 6.781809 7.433650 9.307549 11.178279 46 H 5.501266 4.870153 4.465325 6.052570 9.516696 47 H 9.757910 8.562254 8.810772 10.753824 13.285721 48 H 7.826652 7.162446 6.520248 8.117451 11.943679 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807190 4.167815 9.291422 0.000000 45 H 11.654934 9.149031 2.249731 10.010187 0.000000 46 H 8.508129 8.074582 4.798810 7.531724 4.298448 47 H 13.207333 11.061473 4.700637 11.199034 2.451514 48 H 10.550396 10.211774 6.348173 9.065230 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3114957088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101493.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3392 3212. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1634 995. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20941592 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 0.000000439 -0.000003138 -0.000002140 2 9 0.000000326 -0.000002329 -0.000000708 3 9 -0.000000092 0.000001424 -0.000000193 4 8 -0.000000207 0.000001458 0.000000569 5 7 0.000000043 -0.000001003 0.000002897 6 7 0.000000115 -0.000000234 -0.000001335 7 7 -0.000000196 0.000000447 0.000003662 8 7 -0.000000063 -0.000001107 0.000005259 9 7 -0.000000239 0.000002454 -0.000000051 10 6 0.000000069 0.000000053 0.000000121 11 6 0.000000125 -0.000000363 -0.000001674 12 6 0.000000130 -0.000001418 0.000001337 13 6 0.000000059 0.000000455 0.000000006 14 6 -0.000000012 0.000001097 -0.000002847 15 6 0.000000124 -0.000001094 -0.000001633 16 6 -0.000000009 -0.000000822 -0.000000337 17 6 -0.000000327 0.000001996 0.000000217 18 6 0.000000321 -0.000001167 -0.000001472 19 6 0.000000021 -0.000000476 -0.000000574 20 6 -0.000000353 0.000002321 0.000000319 21 6 -0.000000016 -0.000001853 0.000003938 22 6 0.000000427 -0.000002808 -0.000001909 23 6 -0.000000100 0.000001107 -0.000000139 24 6 0.000000145 -0.000000436 -0.000001151 25 6 -0.000000170 0.000000170 0.000005144 26 6 0.000000078 -0.000001362 -0.000001343 27 6 -0.000000155 0.000001189 -0.000000631 28 6 0.000000058 -0.000000663 -0.000000832 29 6 -0.000000363 0.000001959 -0.000000521 30 6 -0.000000045 0.000001077 -0.000000592 31 6 -0.000000177 0.000001827 -0.000000286 32 1 0.000000237 -0.000001354 -0.000002130 33 1 0.000000117 -0.000001491 0.000001428 34 1 0.000000258 -0.000002509 0.000000901 35 1 -0.000000157 0.000002072 -0.000002447 36 1 -0.000000091 0.000001571 -0.000002916 37 1 0.000000067 0.000000728 -0.000004106 38 1 -0.000000270 0.000001562 0.000001814 39 1 -0.000000361 0.000002947 0.000000641 40 1 0.000000227 -0.000001450 -0.000000822 41 1 -0.000000434 0.000003568 0.000000549 42 1 0.000000233 -0.000003039 0.000003461 43 1 0.000000527 -0.000003810 -0.000002025 44 1 -0.000000381 0.000001183 0.000006085 45 1 0.000000401 -0.000002628 -0.000001643 46 1 -0.000000180 0.000001933 -0.000000650 47 1 0.000000230 -0.000001323 -0.000001082 48 1 -0.000000378 0.000003277 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001646 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 0.000000029 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= 1.36D-12 DEPred=-2.33D-12 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00042 0.00220 0.00314 0.00345 0.00491 Eigenvalues --- 0.00551 0.00980 0.01236 0.01408 0.01495 Eigenvalues --- 0.01801 0.01854 0.01938 0.02064 0.02068 Eigenvalues --- 0.02129 0.02131 0.02148 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02454 Eigenvalues --- 0.02506 0.02744 0.02952 0.03833 0.03924 Eigenvalues --- 0.04790 0.04906 0.05283 0.05592 0.05611 Eigenvalues --- 0.05678 0.05919 0.06051 0.06455 0.06823 Eigenvalues --- 0.07339 0.08033 0.08885 0.09343 0.12358 Eigenvalues --- 0.14154 0.14598 0.15325 0.15944 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16029 0.16051 Eigenvalues --- 0.16063 0.16118 0.16347 0.16500 0.17462 Eigenvalues --- 0.18186 0.18600 0.20046 0.21533 0.22139 Eigenvalues --- 0.22537 0.22839 0.23231 0.23705 0.24068 Eigenvalues --- 0.24160 0.24436 0.24779 0.24971 0.25024 Eigenvalues --- 0.25444 0.25859 0.26033 0.26445 0.26857 Eigenvalues --- 0.28230 0.28669 0.29400 0.31264 0.31912 Eigenvalues --- 0.32588 0.33199 0.34317 0.34450 0.34515 Eigenvalues --- 0.34550 0.34574 0.34803 0.35215 0.35368 Eigenvalues --- 0.35400 0.35435 0.35493 0.35531 0.35565 Eigenvalues --- 0.35623 0.35641 0.35914 0.36088 0.36329 Eigenvalues --- 0.39023 0.41263 0.41873 0.42336 0.42507 Eigenvalues --- 0.43004 0.43615 0.44459 0.45931 0.46144 Eigenvalues --- 0.46600 0.47214 0.47393 0.47603 0.47659 Eigenvalues --- 0.47815 0.48720 0.50547 0.51417 0.52115 Eigenvalues --- 0.52733 0.54975 0.55462 0.56590 0.61359 Eigenvalues --- 0.62834 0.65891 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.72885429D-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: 0.89064 0.10936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00000 -0.00000 -0.00000 -0.00000 3.30694 R2 3.23521 0.00000 0.00000 0.00000 0.00000 3.23521 R3 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65689 0.00000 0.00000 0.00000 0.00000 2.65689 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53607 0.00000 0.00000 0.00000 0.00000 2.53607 R10 2.45480 0.00000 0.00000 0.00000 0.00000 2.45480 R11 2.60330 0.00000 0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 -0.00000 0.00000 0.00000 0.00000 2.50288 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 0.00000 0.00000 0.00000 1.56318 A2 1.86963 -0.00000 -0.00000 -0.00000 -0.00000 1.86963 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00000 1.95685 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90847 0.00000 -0.00000 -0.00000 -0.00000 1.90847 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.97254 -0.00000 0.00000 0.00000 0.00000 1.97254 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92015 0.00000 0.00000 0.00000 0.00000 1.92015 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87152 -0.00000 -0.00000 -0.00000 -0.00000 1.87152 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A27 2.14813 0.00000 0.00000 0.00000 0.00000 2.14813 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25473 -0.00000 0.00000 0.00000 0.00000 2.25473 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A63 2.12547 -0.00000 -0.00000 -0.00000 -0.00000 2.12547 A64 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A74 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A81 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 D5 -2.80453 0.00000 -0.00000 -0.00000 -0.00000 -2.80453 D6 -0.72527 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92412 0.00000 0.00000 0.00000 0.00000 -0.92412 D31 1.24691 0.00000 0.00000 0.00000 0.00000 1.24691 D32 -2.98851 0.00000 0.00000 0.00000 0.00000 -2.98850 D33 -2.99423 -0.00000 0.00000 0.00000 0.00000 -2.99423 D34 -0.82320 0.00000 0.00000 0.00000 0.00000 -0.82320 D35 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D36 1.17208 0.00000 0.00000 0.00000 0.00000 1.17208 D37 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D38 -0.89230 0.00000 0.00000 0.00000 0.00000 -0.89230 D39 1.15756 -0.00000 0.00000 0.00000 0.00000 1.15756 D40 -0.92707 -0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02710 -0.00000 0.00000 0.00000 0.00000 -3.02710 D42 -3.07494 -0.00000 0.00000 0.00000 0.00000 -3.07494 D43 1.12361 0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00000 0.00000 0.00000 -0.97642 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96843 D46 -3.05307 0.00000 0.00000 0.00000 0.00000 -3.05306 D47 1.13009 0.00000 0.00000 0.00000 0.00000 1.13009 D48 -3.09925 0.00000 0.00000 0.00000 0.00000 -3.09924 D49 0.04735 0.00000 0.00000 0.00000 0.00000 0.04735 D50 1.12373 0.00000 0.00000 0.00000 0.00000 1.12373 D51 -2.01286 0.00000 0.00000 0.00000 0.00000 -2.01285 D52 -0.98911 0.00000 0.00000 0.00000 0.00000 -0.98911 D53 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07245 0.00000 0.00000 0.00000 0.00000 -1.07245 D58 3.10750 0.00000 0.00000 0.00000 0.00000 3.10750 D59 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 -0.00000 0.00000 0.00000 0.00000 1.06215 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 D64 -1.24511 0.00000 0.00000 0.00000 0.00000 -1.24511 D65 -2.17215 -0.00000 0.00000 0.00000 0.00000 -2.17214 D66 0.93811 0.00000 0.00000 0.00000 0.00000 0.93812 D67 -0.10991 0.00000 0.00000 0.00000 0.00000 -0.10991 D68 3.00035 0.00000 0.00000 0.00000 0.00000 3.00035 D69 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D70 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13900 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D87 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D88 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D89 -3.11766 -0.00000 -0.00000 -0.00000 -0.00000 -3.11766 D90 0.02429 -0.00000 -0.00000 -0.00000 -0.00000 0.02429 D91 0.02307 -0.00000 -0.00000 -0.00000 -0.00000 0.02306 D92 -3.11817 -0.00000 -0.00000 -0.00000 -0.00000 -3.11817 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D102 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D103 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D104 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D105 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D106 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D107 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D108 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D109 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D110 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D111 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D112 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D120 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D121 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.691006D-13 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.299 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.084 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5637 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1217 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2036 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4511 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3239 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1193 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7662 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6627 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3416 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.141 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6696 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9549 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3475 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3359 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3019 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0184 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2534 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0167 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.79 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.23 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5667 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3992 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5414 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6408 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4572 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.166 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0787 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6676 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2532 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3778 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6309 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.989 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8238 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6426 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3203 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5407 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7771 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6608 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3501 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9861 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6638 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3025 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8362 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8595 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5873 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0426 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3701 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3828 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9167 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7006 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4004 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5306 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.069 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4143 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8455 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7389 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.187 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6261 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1867 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5458 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4574 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9967 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7802 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.524 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6958 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7037 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6356 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6601 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8954 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4434 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6611 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9443 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8276 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2281 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8283 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2329 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9388 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7789 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3005 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9206 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8574 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0351 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1075 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9964 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9977 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4057 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8148 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2142 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.92 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6878 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5549 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.0535 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4129 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0712 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.2286 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3549 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7398 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8964 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5202 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.6148 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2149 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.823 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4964 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.8955 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4754 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7931 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3102 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7339 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3393 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9262 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3918 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9809 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4643 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8073 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.948 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4429 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2286 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5568 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1659 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1627 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1554 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4536 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1251 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.3231 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1174 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4403 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1812 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3783 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.9445 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4872 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9277 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7494 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5736 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7132 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3851 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3281 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6717 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6152 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6203 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.8863 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5131 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4469 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0466 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4198 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.637 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8564 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7704 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.4557 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3395 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4546 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7503 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.2973 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9075 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0679 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9915 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.657 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2836 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9757 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4519 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2801 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8212 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1796 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1207 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8785 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0483 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9664 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4662 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.452 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0007 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8517 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9514 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1005 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.6288 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.3915 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.3215 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6583 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9914 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0958 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0078 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9577 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1302 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1229 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7892 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9562 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1373 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0237 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8828 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9712 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0301 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0091 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9502 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0222 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.976 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8859 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0679 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0067 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.984 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9336 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0438 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.006 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9885 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9599 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0346 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0084 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9971 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9858 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751476 -1.714665 2.562759 2 9 0 -3.569176 -1.142510 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290057 -1.258579 5 7 0 -2.130553 2.040722 0.730546 6 7 0 1.550234 -1.017782 0.229943 7 7 0 -1.823199 2.743063 -0.382397 8 7 0 -3.484577 3.761608 0.750832 9 7 0 8.660751 0.930125 -1.670608 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940637 15 6 0 0.478389 -1.383429 0.866273 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519361 -0.242655 -1.770085 18 6 0 2.652131 -0.968644 1.055301 19 6 0 -5.304183 -1.134729 0.170914 20 6 0 -4.851016 -0.456754 -2.113539 21 6 0 -3.121972 2.659735 1.390055 22 6 0 2.404190 -1.316171 2.361076 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.948815 -0.565555 0.491506 25 6 0 -2.665494 3.762674 -0.326750 26 6 0 5.113887 -0.523086 1.273426 27 6 0 4.033621 -0.211632 -0.863692 28 6 0 6.325802 -0.139699 0.723533 29 6 0 5.240590 0.173387 -1.425476 30 6 0 6.396677 0.211799 -0.633150 31 6 0 7.644513 0.607692 -1.204989 32 1 0 -1.527092 -2.012023 1.021019 33 1 0 -0.380019 1.026585 1.182307 34 1 0 -1.859192 0.401376 1.947536 35 1 0 -0.152174 -2.100700 -1.710641 36 1 0 -1.796860 -2.678086 -1.370171 37 1 0 -0.403986 -3.479853 -0.623410 38 1 0 -1.072145 1.245334 -1.315329 39 1 0 -2.815608 0.095420 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210902 -0.286368 -3.121926 42 1 0 -3.535379 2.283110 2.315324 43 1 0 3.087303 -1.361161 3.197149 44 1 0 -2.679779 4.528952 -1.089794 45 1 0 5.081122 -0.792701 2.323749 46 1 0 3.135067 -0.242884 -1.469301 47 1 0 7.219531 -0.111076 1.337588 48 1 0 5.294166 0.445141 -2.474387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753045 4.678899 0.000000 4 O 4.611095 4.273458 6.297556 0.000000 5 N 5.076025 3.633946 6.201287 2.932839 0.000000 6 N 2.562360 5.336681 8.722107 3.130622 4.811782 7 N 5.930786 4.755722 6.548570 2.772507 1.351440 8 N 7.156591 5.002027 6.401234 4.786120 2.189804 9 N 9.352697 12.862536 15.805354 9.564625 11.110860 10 C 3.861577 2.898551 5.674040 1.405967 2.478951 11 C 2.833204 3.090258 6.369627 2.392952 3.841115 12 C 3.672694 2.969938 6.386118 2.407769 1.449832 13 C 5.017678 2.372193 4.139043 2.420108 2.919234 14 C 3.916137 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839968 3.023781 4.306950 16 C 5.229514 1.352123 3.591934 3.738422 3.484709 17 C 6.259425 3.616214 3.612957 2.746966 3.660021 18 C 2.538004 6.260418 9.980051 4.400986 5.660019 19 C 6.536684 2.333962 2.345280 4.868687 4.524224 20 C 7.405270 4.111173 2.355563 4.136308 4.661237 21 C 5.959380 3.843696 6.111040 4.205485 1.342028 22 C 1.711999 6.008907 10.154260 5.140559 5.872926 23 C 7.497776 3.590287 1.341042 4.994392 5.001203 24 C 3.979136 7.641462 11.141177 5.200954 6.618802 25 C 7.072919 5.395927 6.623952 4.017274 2.090252 26 C 4.702433 8.717200 12.437718 6.551448 7.703879 27 C 4.977163 8.087447 11.095527 4.948515 6.753646 28 C 6.077531 9.996663 13.545174 7.479565 8.732939 29 C 6.294673 9.450575 12.318237 6.117515 7.903741 30 C 6.767082 10.331816 13.496289 7.297483 8.827133 31 C 8.191656 11.723313 14.757303 8.524136 10.067363 32 H 2.767174 2.330599 6.076446 3.305038 4.107710 33 H 3.271143 3.895880 7.443252 2.596913 2.072905 34 H 3.416389 2.313887 6.347247 3.356052 2.059650 35 H 4.384924 4.944288 6.934447 2.537803 5.198535 36 H 4.784363 3.888794 5.444042 3.110443 5.176052 37 H 3.821341 4.585812 7.064993 3.851771 5.940621 38 H 5.208335 4.606878 6.390254 0.977354 2.436898 39 H 6.469735 4.494320 4.497749 2.325147 3.851488 40 H 6.938210 2.570359 2.609892 5.841443 5.229013 41 H 8.360958 5.195102 2.599133 4.755742 5.453938 42 H 5.866903 3.475090 6.139303 4.881645 2.131621 43 H 2.446120 6.819318 11.113511 6.186135 6.699475 44 H 8.006085 6.396809 7.120199 4.610774 3.131544 45 H 4.433168 8.677566 12.667181 7.033020 7.910426 46 H 4.909700 7.483628 10.182664 4.049360 6.146620 47 H 6.775565 10.845074 14.532603 8.508743 9.613678 48 H 7.118542 9.938479 12.445921 6.288304 8.242811 6 7 8 9 10 6 N 0.000000 7 N 5.089102 0.000000 8 N 6.961553 2.254290 0.000000 9 N 7.613533 10.717249 12.703923 0.000000 10 C 3.235760 2.974540 4.501496 10.398830 0.000000 11 C 2.497218 4.452118 5.944568 10.053842 1.562113 12 C 3.587865 2.428952 3.609079 10.453270 1.547258 13 C 4.676124 3.424843 4.416671 11.841364 1.535096 14 C 3.026079 5.383557 7.029981 10.099533 2.553912 15 C 1.299024 4.887168 6.495370 8.873519 2.558837 16 C 5.525188 4.317746 4.702920 12.939636 2.577686 17 C 5.504701 3.703668 4.731845 12.236848 2.548754 18 C 1.377609 5.989350 7.754171 6.865815 4.444595 19 C 6.855668 5.240293 5.255605 14.236369 3.867901 20 C 6.839786 4.733219 5.278859 13.589977 3.844840 21 C 6.058011 2.198941 1.324467 12.296006 3.606673 22 C 2.315168 6.471077 7.940675 7.774630 4.816463 23 C 7.399787 5.388332 5.502388 14.509180 4.332998 24 C 2.454815 6.710201 8.605052 5.395752 5.557416 25 C 6.398049 1.323694 1.353544 11.752154 4.127460 26 C 3.746092 7.844274 9.621086 4.833156 6.830104 27 C 2.830747 6.577553 8.655439 4.833741 5.641651 28 C 4.880646 8.714333 10.557674 3.511185 7.934388 29 C 4.216399 7.588700 9.681952 3.511444 6.933083 30 C 5.073935 8.604448 10.590361 2.591976 7.984428 31 C 6.468496 9.740330 11.731542 1.163402 9.303309 32 H 3.329301 4.966698 6.102423 10.940440 2.143387 33 H 2.968553 2.734477 4.159905 9.480714 2.160943 34 H 4.072876 3.303540 3.919839 11.137313 2.194398 35 H 2.799423 5.293259 7.178469 9.319611 2.833946 36 H 4.064481 5.510466 6.986895 11.066665 2.768327 37 H 3.257143 6.387247 7.988575 10.134791 3.502390 38 H 3.792945 1.917716 4.052220 9.744477 1.934181 39 H 5.279600 3.545943 4.959969 11.538144 2.710545 40 H 7.586467 6.078228 5.814310 15.074069 4.730549 41 H 7.581751 5.306506 5.862129 14.000319 4.714281 42 H 6.411565 3.228129 2.153177 12.902085 4.016854 43 H 3.359286 7.332859 8.684287 7.746507 5.836393 44 H 7.099364 2.103221 2.150446 11.912032 4.961053 45 H 4.111186 8.215503 9.827869 5.633539 7.108121 46 H 2.449407 5.889111 8.048890 5.652403 4.881269 47 H 5.847215 9.637189 11.398241 3.494346 8.904610 48 H 4.844644 7.766192 9.923070 3.495020 7.271922 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815310 4.491011 17 C 3.574663 3.638368 1.397083 3.634858 4.922780 18 C 3.676224 4.456910 5.914940 4.280826 2.221020 19 C 4.438909 4.407589 2.451918 4.834987 5.829538 20 C 4.749063 4.804740 2.442773 4.687731 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.585996 6.197329 4.757812 2.438784 23 C 5.074083 5.089171 2.798011 5.178729 6.532364 24 C 4.942830 5.583220 7.054537 5.333742 3.585139 25 C 5.644438 3.478967 4.239379 6.575078 6.147331 26 C 6.174327 6.689085 8.337987 6.625887 4.732209 27 C 5.223852 5.876618 7.086699 5.359253 4.123780 28 C 7.366349 7.826511 9.445898 7.697996 5.979922 29 C 6.586737 7.141840 8.356892 6.633964 5.509478 30 C 7.548959 8.030043 9.459898 7.706663 6.310242 31 C 8.923371 9.354423 10.760409 9.011870 7.720623 32 H 1.094149 2.815036 2.634625 2.149615 2.107375 33 H 2.795884 1.092973 3.466923 4.149986 2.577772 34 H 2.768103 1.089820 2.828876 4.236818 3.133520 35 H 2.167484 4.190853 3.542963 1.090969 2.748195 36 H 2.172177 4.239837 2.696376 1.092975 3.443047 37 H 2.164171 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410447 2.733060 3.787210 3.751524 39 H 3.766758 3.870752 2.131092 3.653877 4.951694 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633685 5.711340 3.427793 5.397097 7.034011 42 H 5.103206 2.873568 3.943553 6.408208 5.626153 43 H 4.947982 5.465547 7.199425 5.796773 3.498558 44 H 6.490816 4.462014 5.036972 7.289491 6.982583 45 H 6.362578 6.835683 8.595082 6.947584 4.863984 46 H 4.570928 5.313020 6.256321 4.578592 3.716676 47 H 8.305853 8.711126 10.422621 8.681134 6.876337 48 H 7.049106 7.595967 8.616033 6.950676 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.647923 6.826213 0.000000 19 C 1.385340 2.783678 8.007037 0.000000 20 C 2.759378 1.391799 8.160931 2.425642 0.000000 21 C 3.781936 4.309091 6.827698 4.543820 4.997726 22 C 6.662663 7.301191 1.373790 8.015531 8.567310 23 C 2.368740 2.386270 8.655427 1.387125 1.386287 24 C 7.925221 7.809783 1.470284 9.276028 9.177970 25 C 4.912272 4.342230 7.250694 5.585240 5.076681 26 C 9.127135 9.158307 2.511244 10.494085 10.524981 27 C 8.141433 7.607237 2.482764 9.440185 8.975466 28 C 10.326674 10.156572 3.780619 11.685547 11.535630 29 C 9.462902 8.776594 3.762793 10.744853 10.134645 30 C 10.483251 9.991345 4.273867 11.805498 11.364380 31 C 11.829929 11.210465 5.702423 13.137650 12.573653 32 H 2.737814 3.858765 4.307634 3.969728 4.826261 33 H 4.140015 4.492556 3.631941 5.471890 5.749149 34 H 2.893266 4.122093 4.798445 4.169408 5.116613 35 H 4.551061 3.846273 4.098306 5.569250 4.994398 36 H 3.348160 3.009695 5.347768 4.130158 3.848998 37 H 4.528225 4.636796 4.296986 5.490217 5.579936 38 H 4.022993 2.899963 4.938806 5.077771 4.220677 39 H 3.352770 1.084097 6.620198 3.867716 2.148209 40 H 2.152985 3.867062 8.657319 1.083441 3.411878 41 H 3.843456 2.165801 8.929838 3.401649 1.084155 42 H 3.715129 4.803157 7.102593 4.405541 5.371461 43 H 7.581447 8.341012 2.220576 8.923362 9.593658 44 H 5.798579 4.892436 7.953254 6.368215 5.533497 45 H 9.240332 9.540982 2.745891 10.611608 10.883462 46 H 7.391799 6.661223 2.670874 8.643299 8.014880 47 H 11.250935 11.180284 4.655777 12.619524 12.558976 48 H 9.811073 8.868335 4.630101 11.037146 10.191582 21 22 23 24 25 21 C 0.000000 22 C 6.876713 0.000000 23 C 5.078015 8.854796 0.000000 24 C 7.823421 2.538618 9.812041 0.000000 25 C 2.090996 7.662948 5.632891 7.946836 0.000000 26 C 8.830251 3.025628 11.106183 1.403779 9.024803 27 C 8.032847 3.778118 9.783943 1.403216 7.807788 28 C 9.876311 4.409611 12.213751 2.425955 9.857738 29 C 9.167420 4.960032 11.019377 2.426836 8.751934 30 C 10.034462 5.219198 12.180151 2.803776 9.737841 31 C 11.263318 6.624126 13.451893 4.232350 10.817646 32 H 4.950268 4.211287 4.844336 5.688427 6.038176 33 H 3.198226 3.824895 6.132039 4.663788 3.871283 34 H 2.646806 4.614912 5.108097 6.065305 4.137732 35 H 6.410597 4.871279 5.727701 4.901452 6.527717 36 H 6.153624 5.781508 4.316249 6.398547 6.582297 37 H 7.009709 4.634061 5.932964 5.355655 7.593196 38 H 3.677149 5.671169 5.124532 5.635069 3.138957 39 H 4.687796 7.285974 3.372928 7.434838 4.276839 40 H 5.058138 8.515191 2.162733 9.989963 6.336343 41 H 5.779370 9.439991 2.145523 9.850647 5.539571 42 H 1.081145 6.945171 5.175752 8.213060 3.150613 43 H 7.615004 1.080595 9.826189 2.948847 8.471494 44 H 3.136743 8.480608 6.223379 8.508394 1.081491 45 H 8.948846 2.727889 11.342885 2.165832 9.369453 46 H 7.466703 4.044491 8.888288 2.147339 7.141178 47 H 10.706392 5.068263 13.198814 3.408811 10.746613 48 H 9.522065 5.902193 11.179452 3.409985 8.886763 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790196 1.385862 2.427744 0.000000 30 C 2.412599 2.411737 1.403268 1.402067 0.000000 31 C 3.718234 3.718375 2.452914 2.452770 1.428575 32 H 6.810524 6.141260 8.078492 7.520829 8.394508 33 H 5.709009 5.019911 6.821929 6.254576 7.062816 34 H 7.066321 6.557746 8.293676 7.863593 8.651893 35 H 6.254992 4.669773 7.192697 5.859581 7.028235 36 H 7.706559 6.350939 8.763825 7.593395 8.719443 37 H 6.541206 5.516463 7.632884 6.771315 7.738050 38 H 6.935124 5.328749 7.797748 6.404048 7.570790 39 H 8.812851 7.053859 9.703377 8.130882 9.404696 40 H 11.149484 10.261826 12.389683 11.593938 12.599080 41 H 11.223922 9.516639 12.161603 10.598255 11.881838 42 H 9.152600 8.580189 10.278457 9.770473 10.565489 43 H 2.917212 4.325201 4.254247 5.325424 5.300693 44 H 9.583794 8.221557 10.304607 9.045213 10.061232 45 H 1.084871 3.405096 2.129866 3.874976 3.388651 46 H 3.393640 1.084039 3.872978 2.146726 3.397645 47 H 2.146533 3.873727 1.084728 3.410520 2.159894 48 H 3.875057 2.148177 3.410719 1.084867 2.158735 31 32 33 34 35 31 C 0.000000 32 H 9.794710 0.000000 33 H 8.382587 3.251911 0.000000 34 H 10.015058 2.606380 1.778881 0.000000 35 H 8.269184 3.059450 4.266260 4.749375 0.000000 36 H 9.998157 2.496839 4.716690 4.527046 1.776031 37 H 9.045695 2.473871 4.854808 4.877635 1.774132 38 H 8.740645 4.034336 2.600975 3.460924 3.492644 39 H 10.555171 4.319272 4.530194 4.581160 3.546192 40 H 13.957915 4.494147 6.149627 4.650796 6.438282 41 H 13.028265 5.806233 6.602098 6.116077 5.556461 42 H 11.840169 4.914937 3.580347 2.546722 6.846333 43 H 6.635010 5.143131 4.667251 5.397766 5.926848 44 H 11.044480 6.969115 4.766331 5.189954 7.122256 45 H 4.580836 6.844876 5.868283 7.052327 6.736063 46 H 4.596569 5.573802 4.582401 6.085431 3.783606 47 H 2.676178 8.956407 7.685801 9.113609 8.221456 48 H 2.676178 8.048918 6.775386 8.409866 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822092 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056487 4.951066 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300573 42 H 6.420186 7.187038 4.508452 5.357785 4.701601 43 H 6.815405 5.592372 6.667628 8.347282 9.354833 44 H 7.266330 8.338927 3.662991 4.661168 7.154569 45 H 8.031584 6.781809 7.433650 9.307549 11.178279 46 H 5.501266 4.870153 4.465325 6.052570 9.516696 47 H 9.757910 8.562254 8.810772 10.753824 13.285721 48 H 7.826652 7.162446 6.520248 8.117451 11.943679 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610403 0.000000 44 H 5.807190 4.167815 9.291422 0.000000 45 H 11.654934 9.149031 2.249731 10.010187 0.000000 46 H 8.508129 8.074582 4.798810 7.531724 4.298448 47 H 13.207333 11.061473 4.700637 11.199034 2.451514 48 H 10.550396 10.211774 6.348173 9.065230 4.959814 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478969 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741243 0.0623010 0.0594976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01061 -24.77497 -24.76529 -19.19437 -14.47625 Alpha occ. eigenvalues -- -14.41235 -14.38110 -14.37879 -14.37443 -10.31485 Alpha occ. eigenvalues -- -10.31105 -10.30092 -10.29086 -10.28835 -10.27085 Alpha occ. eigenvalues -- -10.26861 -10.26483 -10.26426 -10.26394 -10.25514 Alpha occ. eigenvalues -- -10.25017 -10.24342 -10.24225 -10.24144 -10.23732 Alpha occ. eigenvalues -- -10.23451 -10.23341 -10.23188 -10.23028 -10.22657 Alpha occ. eigenvalues -- -10.20324 -8.02706 -5.97347 -5.96982 -5.96722 Alpha occ. eigenvalues -- -1.26028 -1.25389 -1.12089 -1.05866 -0.99928 Alpha occ. eigenvalues -- -0.93847 -0.93383 -0.89922 -0.89804 -0.87589 Alpha occ. eigenvalues -- -0.84505 -0.82792 -0.81766 -0.79014 -0.78395 Alpha occ. eigenvalues -- -0.78212 -0.76350 -0.74641 -0.68973 -0.67438 Alpha occ. eigenvalues -- -0.65638 -0.65498 -0.65273 -0.64152 -0.62278 Alpha occ. eigenvalues -- -0.61561 -0.60358 -0.58106 -0.57461 -0.56143 Alpha occ. eigenvalues -- -0.55611 -0.55097 -0.53375 -0.53078 -0.51184 Alpha occ. eigenvalues -- -0.50827 -0.49833 -0.49124 -0.48808 -0.48022 Alpha occ. eigenvalues -- -0.47804 -0.47008 -0.46191 -0.45867 -0.45334 Alpha occ. eigenvalues -- -0.44974 -0.44643 -0.44410 -0.44184 -0.43694 Alpha occ. eigenvalues -- -0.42602 -0.41537 -0.41416 -0.40258 -0.39989 Alpha occ. eigenvalues -- -0.38840 -0.38624 -0.38228 -0.37803 -0.37455 Alpha occ. eigenvalues -- -0.37194 -0.37059 -0.36889 -0.36455 -0.35679 Alpha occ. eigenvalues -- -0.34699 -0.33635 -0.31561 -0.30917 -0.30458 Alpha occ. eigenvalues -- -0.30081 -0.29409 -0.28712 -0.28276 -0.28139 Alpha occ. eigenvalues -- -0.27325 -0.25875 -0.23835 Alpha virt. eigenvalues -- -0.06647 -0.03166 -0.01665 -0.01475 -0.00631 Alpha virt. eigenvalues -- -0.00252 0.01460 0.03102 0.03584 0.04283 Alpha virt. eigenvalues -- 0.08311 0.08898 0.10190 0.10751 0.10923 Alpha virt. eigenvalues -- 0.12582 0.13049 0.13118 0.13967 0.14668 Alpha virt. eigenvalues -- 0.14969 0.15249 0.15745 0.15879 0.16874 Alpha virt. eigenvalues -- 0.17301 0.17684 0.17803 0.18249 0.18585 Alpha virt. eigenvalues -- 0.19050 0.20043 0.20228 0.20961 0.21515 Alpha virt. eigenvalues -- 0.21896 0.22264 0.22882 0.23706 0.24399 Alpha virt. eigenvalues -- 0.25079 0.25496 0.26158 0.26870 0.27525 Alpha virt. eigenvalues -- 0.29012 0.30184 0.30223 0.31012 0.32304 Alpha virt. eigenvalues -- 0.33170 0.33555 0.34485 0.35448 0.36818 Alpha virt. eigenvalues -- 0.37715 0.38389 0.39041 0.40215 0.40584 Alpha virt. eigenvalues -- 0.43466 0.43803 0.44979 0.45350 0.48350 Alpha virt. eigenvalues -- 0.48864 0.50089 0.50445 0.51052 0.51910 Alpha virt. eigenvalues -- 0.52108 0.52753 0.52821 0.53404 0.54198 Alpha virt. eigenvalues -- 0.54400 0.54565 0.54900 0.55103 0.56322 Alpha virt. eigenvalues -- 0.57135 0.57448 0.57686 0.58462 0.58558 Alpha virt. eigenvalues -- 0.59008 0.59235 0.59425 0.59884 0.60327 Alpha virt. eigenvalues -- 0.60858 0.61192 0.62035 0.62228 0.62944 Alpha virt. eigenvalues -- 0.63728 0.64849 0.65057 0.65704 0.65787 Alpha virt. eigenvalues -- 0.65889 0.66080 0.66505 0.66643 0.67814 Alpha virt. eigenvalues -- 0.68730 0.70013 0.71219 0.71449 0.72680 Alpha virt. eigenvalues -- 0.72855 0.73944 0.74591 0.74878 0.75997 Alpha virt. eigenvalues -- 0.77045 0.77650 0.78402 0.78580 0.79134 Alpha virt. eigenvalues -- 0.79382 0.80057 0.80164 0.80832 0.80909 Alpha virt. eigenvalues -- 0.81980 0.82252 0.82847 0.83187 0.83931 Alpha virt. eigenvalues -- 0.84165 0.84415 0.84736 0.85823 0.86463 Alpha virt. eigenvalues -- 0.87141 0.87303 0.87953 0.88162 0.88792 Alpha virt. eigenvalues -- 0.89195 0.89876 0.90431 0.90789 0.91737 Alpha virt. eigenvalues -- 0.92669 0.93437 0.94335 0.95168 0.95527 Alpha virt. eigenvalues -- 0.95785 0.96173 0.97610 0.98130 0.99006 Alpha virt. eigenvalues -- 0.99478 1.00000 1.00629 1.01867 1.02813 Alpha virt. eigenvalues -- 1.03962 1.05036 1.05552 1.07359 1.09467 Alpha virt. eigenvalues -- 1.10590 1.11883 1.12855 1.13574 1.14187 Alpha virt. eigenvalues -- 1.15078 1.15839 1.16768 1.17297 1.17906 Alpha virt. eigenvalues -- 1.18705 1.19260 1.21119 1.22143 1.22199 Alpha virt. eigenvalues -- 1.22836 1.23289 1.25418 1.26242 1.27889 Alpha virt. eigenvalues -- 1.28262 1.28694 1.30337 1.30916 1.31372 Alpha virt. eigenvalues -- 1.32829 1.33413 1.34117 1.35059 1.35898 Alpha virt. eigenvalues -- 1.36259 1.37081 1.37278 1.37552 1.37795 Alpha virt. eigenvalues -- 1.38110 1.39075 1.39380 1.40163 1.41405 Alpha virt. eigenvalues -- 1.42788 1.43120 1.43581 1.44459 1.45503 Alpha virt. eigenvalues -- 1.46806 1.47436 1.48569 1.49325 1.49845 Alpha virt. eigenvalues -- 1.51464 1.51849 1.52020 1.53295 1.54354 Alpha virt. eigenvalues -- 1.56853 1.58276 1.60008 1.62519 1.63269 Alpha virt. eigenvalues -- 1.64633 1.65936 1.67964 1.68813 1.70529 Alpha virt. eigenvalues -- 1.71940 1.73426 1.74809 1.74986 1.75564 Alpha virt. eigenvalues -- 1.76324 1.76864 1.77203 1.78011 1.79740 Alpha virt. eigenvalues -- 1.80088 1.80489 1.80982 1.81456 1.81719 Alpha virt. eigenvalues -- 1.81926 1.83071 1.84768 1.85534 1.86103 Alpha virt. eigenvalues -- 1.87067 1.88296 1.89383 1.89988 1.90907 Alpha virt. eigenvalues -- 1.91529 1.91938 1.92421 1.92972 1.93327 Alpha virt. eigenvalues -- 1.93399 1.94073 1.95125 1.95764 1.96534 Alpha virt. eigenvalues -- 1.96591 1.97658 1.97967 1.98168 2.00085 Alpha virt. eigenvalues -- 2.00505 2.00914 2.02881 2.03751 2.05172 Alpha virt. eigenvalues -- 2.05247 2.06088 2.06253 2.06548 2.08228 Alpha virt. eigenvalues -- 2.08327 2.09818 2.10692 2.11491 2.12318 Alpha virt. eigenvalues -- 2.12551 2.12961 2.14406 2.15260 2.16311 Alpha virt. eigenvalues -- 2.17544 2.18337 2.19993 2.21323 2.22158 Alpha virt. eigenvalues -- 2.22856 2.24098 2.24582 2.26051 2.26150 Alpha virt. eigenvalues -- 2.26678 2.27404 2.27954 2.28432 2.29681 Alpha virt. eigenvalues -- 2.30027 2.30957 2.31063 2.32088 2.33326 Alpha virt. eigenvalues -- 2.34673 2.35164 2.36184 2.37130 2.38147 Alpha virt. eigenvalues -- 2.38794 2.40029 2.40091 2.40941 2.41322 Alpha virt. eigenvalues -- 2.42114 2.43930 2.45383 2.45792 2.47059 Alpha virt. eigenvalues -- 2.47959 2.49085 2.49248 2.50043 2.50355 Alpha virt. eigenvalues -- 2.50924 2.52790 2.53781 2.54403 2.55904 Alpha virt. eigenvalues -- 2.57128 2.57303 2.57991 2.58490 2.58896 Alpha virt. eigenvalues -- 2.59260 2.59382 2.60324 2.61236 2.61390 Alpha virt. eigenvalues -- 2.61762 2.64190 2.64774 2.65872 2.66387 Alpha virt. eigenvalues -- 2.68018 2.68410 2.68771 2.69152 2.70347 Alpha virt. eigenvalues -- 2.71985 2.73198 2.75254 2.76075 2.76432 Alpha virt. eigenvalues -- 2.77473 2.78729 2.79591 2.80628 2.82488 Alpha virt. eigenvalues -- 2.83422 2.83643 2.84463 2.87197 2.89049 Alpha virt. eigenvalues -- 2.90185 2.91618 2.91799 2.94207 2.94501 Alpha virt. eigenvalues -- 2.96754 2.98415 3.01672 3.04538 3.05561 Alpha virt. eigenvalues -- 3.06039 3.07306 3.09159 3.10938 3.13350 Alpha virt. eigenvalues -- 3.14310 3.18584 3.19206 3.20011 3.20360 Alpha virt. eigenvalues -- 3.24444 3.26309 3.27010 3.31359 3.32513 Alpha virt. eigenvalues -- 3.36280 3.37002 3.39646 3.40972 3.46204 Alpha virt. eigenvalues -- 3.47513 3.48308 3.48685 3.50569 3.52660 Alpha virt. eigenvalues -- 3.55042 3.56761 3.57774 3.78828 3.80008 Alpha virt. eigenvalues -- 3.84429 3.97541 4.03337 4.06582 4.07952 Alpha virt. eigenvalues -- 4.09313 4.11000 4.14879 4.15588 4.16435 Alpha virt. eigenvalues -- 4.18069 4.19623 4.23258 4.29389 4.32861 Alpha virt. eigenvalues -- 4.36734 4.37989 4.42190 4.43552 4.43948 Alpha virt. eigenvalues -- 4.44779 4.49131 4.53487 4.59934 4.64817 Alpha virt. eigenvalues -- 4.65077 4.76622 4.87494 4.91792 5.31894 Alpha virt. eigenvalues -- 5.71269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334576 -0.000068 -0.000000 0.000009 0.000014 -0.083165 2 F -0.000068 9.098953 -0.000001 0.000014 -0.000387 -0.000000 3 F -0.000000 -0.000001 9.085717 0.000000 -0.000000 -0.000000 4 O 0.000009 0.000014 0.000000 8.234966 -0.005571 0.003556 5 N 0.000014 -0.000387 -0.000000 -0.005571 6.758019 0.000007 6 N -0.083165 -0.000000 -0.000000 0.003556 0.000007 6.906013 7 N -0.000001 -0.000002 -0.000000 -0.019427 0.257651 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074949 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001931 0.001076 0.000000 0.223474 -0.035557 -0.003300 11 C -0.064597 -0.006686 -0.000000 -0.064257 0.003732 -0.062895 12 C 0.002536 -0.003805 -0.000000 -0.043946 0.227069 -0.003306 13 C -0.000194 -0.059146 0.000023 -0.055258 -0.008954 0.000028 14 C 0.003280 0.000091 -0.000000 -0.003089 -0.000080 -0.006215 15 C 0.294478 -0.000001 0.000000 -0.003294 0.000306 0.437442 16 C -0.000062 0.273232 0.003349 0.003075 -0.000205 -0.000001 17 C 0.000004 0.002958 0.003239 -0.007431 0.001094 0.000001 18 C -0.087402 0.000000 -0.000000 0.000318 -0.000004 0.428314 19 C -0.000001 -0.037035 -0.037134 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041056 0.000950 -0.000002 0.000000 21 C -0.000001 0.000023 0.000000 -0.000235 0.385428 -0.000000 22 C 0.317707 0.000000 0.000000 -0.000010 -0.000000 -0.112653 23 C -0.000000 0.002565 0.286482 -0.000016 0.000014 0.000000 24 C 0.003135 0.000000 -0.000000 0.000011 -0.000000 -0.066160 25 C 0.000000 -0.000000 0.000000 0.000313 -0.108017 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.004915 27 C 0.000151 -0.000000 0.000000 -0.000045 0.000000 -0.008785 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000804 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001127 0.014494 0.000000 0.003168 -0.000012 0.003727 33 H -0.001628 0.000139 0.000000 -0.000412 -0.037239 0.001839 34 H 0.001225 0.012571 0.000000 0.003414 -0.033165 0.000138 35 H 0.000226 -0.000002 -0.000000 0.007519 -0.000002 0.007119 36 H -0.000181 0.000010 0.000000 -0.000331 -0.000001 0.000255 37 H 0.001098 -0.000000 0.000000 0.000185 0.000001 -0.000315 38 H 0.000012 0.000002 0.000000 0.285646 -0.008839 0.000027 39 H 0.000000 -0.000019 -0.000022 0.020411 0.000058 -0.000000 40 H 0.000000 -0.000444 -0.001611 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000970 0.000004 -0.000001 0.000000 42 H -0.000000 0.000220 0.000000 0.000001 -0.040268 -0.000000 43 H -0.029112 0.000000 -0.000000 -0.000000 0.000000 0.003884 44 H 0.000000 -0.000000 0.000000 0.000006 0.004922 -0.000000 45 H -0.000023 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000125 -0.000000 -0.000000 0.000198 -0.000000 0.017669 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001931 -0.064597 0.002536 2 F -0.000002 0.000001 0.000000 0.001076 -0.006686 -0.003805 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019427 -0.000018 -0.000000 0.223474 -0.064257 -0.043946 5 N 0.257651 -0.074949 0.000000 -0.035557 0.003732 0.227069 6 N 0.000003 0.000000 -0.000000 -0.003300 -0.062895 -0.003306 7 N 6.843651 -0.063935 0.000000 -0.000267 -0.000014 -0.056817 8 N -0.063935 6.764998 0.000000 -0.000184 0.000001 0.005309 9 N 0.000000 0.000000 6.747935 -0.000000 0.000000 0.000000 10 C -0.000267 -0.000184 -0.000000 4.954621 0.346486 0.335903 11 C -0.000014 0.000001 0.000000 0.346486 5.158831 -0.054201 12 C -0.056817 0.005309 0.000000 0.335903 -0.054201 5.067840 13 C -0.001133 -0.000349 0.000000 0.280356 -0.066419 -0.069272 14 C -0.000001 -0.000000 -0.000000 -0.045340 0.354079 0.005284 15 C -0.000021 -0.000000 0.000000 -0.039269 0.320822 -0.008021 16 C -0.000031 -0.000040 0.000000 -0.050618 -0.000401 -0.004446 17 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0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000193 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461269 -0.000000 0.002290 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495175 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002290 -0.000000 0.531322 -0.000129 -0.004218 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520352 0.000014 -0.004219 47 H -0.000001 -0.000000 -0.004218 0.000014 0.515686 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004219 -0.000128 0.517356 Mulliken charges: 1 1 S 0.310624 2 F -0.298736 3 F -0.298018 4 O -0.583846 5 N -0.285019 6 N -0.468828 7 N -0.329181 8 N -0.517256 9 N -0.540870 10 C 0.215064 11 C -0.149267 12 C -0.113497 13 C -0.008466 14 C -0.381923 15 C 0.035200 16 C 0.338986 17 C -0.153887 18 C 0.256267 19 C -0.241255 20 C -0.191554 21 C 0.277518 22 C -0.392199 23 C 0.360722 24 C 0.054532 25 C 0.209696 26 C -0.158511 27 C -0.148610 28 C -0.118032 29 C -0.111492 30 C 0.037526 31 C 0.280983 32 H 0.164408 33 H 0.198006 34 H 0.185310 35 H 0.160509 36 H 0.145094 37 H 0.146326 38 H 0.351291 39 H 0.161603 40 H 0.179973 41 H 0.166400 42 H 0.200869 43 H 0.204496 44 H 0.176759 45 H 0.160183 46 H 0.166372 47 H 0.173443 48 H 0.172285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310624 2 F -0.298736 3 F -0.298018 4 O -0.232555 5 N -0.285019 6 N -0.468828 7 N -0.329181 8 N -0.517256 9 N -0.540870 10 C 0.215064 11 C 0.015142 12 C 0.269819 13 C -0.008466 14 C 0.070006 15 C 0.035200 16 C 0.338986 17 C 0.007716 18 C 0.256267 19 C -0.061283 20 C -0.025154 21 C 0.478386 22 C -0.187703 23 C 0.360722 24 C 0.054532 25 C 0.386455 26 C 0.001672 27 C 0.017763 28 C 0.055411 29 C 0.060792 30 C 0.037526 31 C 0.280983 Electronic spatial extent (au): = 17454.4461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4623 Y= -3.3338 Z= 5.5886 Tot= 8.4961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6323 YY= -190.2751 ZZ= -164.7078 XY= -4.4492 XZ= 26.0960 YZ= -5.9895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4272 YY= 11.9299 ZZ= 37.4973 XY= -4.4492 XZ= 26.0960 YZ= -5.9895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.7283 YYY= 9.0334 ZZZ= -34.4265 XYY= 11.5111 XXY= -136.6674 XXZ= 231.3144 XZZ= -26.6057 YZZ= 14.9070 YYZ= -36.9287 XYZ= 26.9126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25739.8621 YYYY= -2996.4733 ZZZZ= -1930.7170 XXXY= -646.6044 XXXZ= 1708.7855 YYYX= 376.8687 YYYZ= 13.7842 ZZZX= 47.8886 ZZZY= 127.8784 XXYY= -3897.5043 XXZZ= -3372.3189 YYZZ= -815.0776 XXYZ= 86.6395 YYXZ= 61.3269 ZZXY= -46.3062 N-N= 3.090311495709D+03 E-N=-1.038059941064D+04 KE= 1.781230673182D+03 LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 02:23:33 2023. Job cpu time: 1 days 15 hours 0 minutes 30.8 seconds. Elapsed time: 0 days 9 hours 45 minutes 48.5 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1